Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_n-hexane.com Output=isavuconazole_2113413_APF_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108754.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= 108756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 26-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18901 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 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 = 0.00492 SCF Done: E(RAPF) = -1753.53049134 A.U. after 19 cycles NFock= 19 Conv=0.53D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04163 -24.76208 -24.76170 -19.24290 -14.46652 Alpha occ. eigenvalues -- -14.40709 -14.39572 -14.38152 -14.36360 -10.33057 Alpha occ. eigenvalues -- -10.31784 -10.30788 -10.30261 -10.29541 -10.29063 Alpha occ. eigenvalues -- -10.27935 -10.27871 -10.27662 -10.27555 -10.26480 Alpha occ. eigenvalues -- -10.26449 -10.26063 -10.25618 -10.25466 -10.25283 Alpha occ. eigenvalues -- -10.25152 -10.24486 -10.23548 -10.23038 -10.21835 Alpha occ. eigenvalues -- -8.05697 -6.00334 -5.99966 -5.99727 -1.25039 Alpha occ. eigenvalues -- -1.24538 -1.11047 -1.09874 -1.02365 -0.93717 Alpha occ. eigenvalues -- -0.93279 -0.91136 -0.89749 -0.87081 -0.85710 Alpha occ. eigenvalues -- -0.85602 -0.82950 -0.79793 -0.79592 -0.77220 Alpha occ. eigenvalues -- -0.76534 -0.73978 -0.69190 -0.68094 -0.65491 Alpha occ. eigenvalues -- -0.65083 -0.63679 -0.63151 -0.62104 -0.61001 Alpha occ. eigenvalues -- -0.59636 -0.58741 -0.57049 -0.56237 -0.55432 Alpha occ. eigenvalues -- -0.54407 -0.53517 -0.52166 -0.51706 -0.50925 Alpha occ. eigenvalues -- -0.49612 -0.48536 -0.48258 -0.47695 -0.47465 Alpha occ. eigenvalues -- -0.46824 -0.46134 -0.45864 -0.45154 -0.45000 Alpha occ. eigenvalues -- -0.44350 -0.43878 -0.43416 -0.42925 -0.42615 Alpha occ. eigenvalues -- -0.42011 -0.40389 -0.40103 -0.39053 -0.38694 Alpha occ. eigenvalues -- -0.37994 -0.37903 -0.37597 -0.36514 -0.35062 Alpha occ. eigenvalues -- -0.34221 -0.33755 -0.33533 -0.32740 -0.31952 Alpha occ. eigenvalues -- -0.30311 -0.29441 -0.28990 -0.27970 -0.27303 Alpha occ. eigenvalues -- -0.26930 -0.24955 -0.19753 Alpha virt. eigenvalues -- -0.16131 -0.07999 -0.03308 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0.57078 0.57149 0.57310 Alpha virt. eigenvalues -- 0.58204 0.58814 0.59037 0.59548 0.59633 Alpha virt. eigenvalues -- 0.60064 0.61049 0.61853 0.62169 0.62227 Alpha virt. eigenvalues -- 0.63531 0.64037 0.64742 0.65290 0.66052 Alpha virt. eigenvalues -- 0.66203 0.66381 0.66614 0.67098 0.68094 Alpha virt. eigenvalues -- 0.70175 0.70287 0.70596 0.71286 0.71984 Alpha virt. eigenvalues -- 0.72313 0.72591 0.73557 0.74333 0.75365 Alpha virt. eigenvalues -- 0.75831 0.76685 0.77136 0.77410 0.78050 Alpha virt. eigenvalues -- 0.78452 0.78697 0.79356 0.79958 0.80596 Alpha virt. eigenvalues -- 0.81580 0.82145 0.82711 0.82904 0.83387 Alpha virt. eigenvalues -- 0.84163 0.84567 0.85296 0.85658 0.86322 Alpha virt. eigenvalues -- 0.86656 0.87432 0.87835 0.88259 0.88545 Alpha virt. eigenvalues -- 0.89531 0.89807 0.90259 0.90986 0.92166 Alpha virt. eigenvalues -- 0.92586 0.93626 0.94081 0.94783 0.95733 Alpha virt. eigenvalues -- 0.96588 0.97656 0.98515 0.99133 1.00376 Alpha virt. eigenvalues -- 1.00898 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2 F 0.000000 -0.000000 -0.000000 -0.000679 -0.000017 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017572 4 O 0.000000 0.000000 0.004130 0.008150 -0.000000 0.002714 5 H 0.000000 0.000000 -0.000151 0.000565 -0.000000 -0.000034 6 N 0.000000 -0.042366 -0.030533 0.000014 0.000000 -0.000000 7 N 0.000000 -0.049311 0.002918 -0.000051 -0.000000 -0.000008 8 N 0.000000 0.005549 -0.043683 0.000153 -0.000000 0.000026 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000770 10 N 0.876137 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404585 0.005912 -0.000011 0.000000 -0.000000 12 C 0.000000 0.006213 0.391427 0.000694 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.002267 -0.000741 0.000001 -0.001266 14 C 0.000000 0.000003 -0.000276 -0.009188 0.000012 -0.024473 15 C -0.000000 0.000002 0.000092 -0.043860 0.000526 -0.009178 16 C 0.000000 0.000005 0.000042 0.358514 0.005052 -0.000225 17 C -0.000000 0.000001 0.000000 -0.016970 -0.042845 0.000011 18 C -0.000000 0.000000 0.000000 0.006098 0.367048 -0.000017 19 C -0.000000 0.000000 0.000000 0.000120 -0.031443 0.000194 20 C 0.000000 -0.000001 -0.000004 0.003404 0.002747 -0.000105 21 C -0.000000 -0.000000 0.000035 0.000600 0.000003 0.351156 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.027192 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000409 25 C 0.001091 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005220 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041333 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242100 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041373 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004788 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.689170 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.517240 -0.000109 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000109 0.490734 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.539272 -0.000130 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000130 0.538512 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.477540 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000206 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005281 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005491 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 -0.000023 -0.000096 -0.000001 -0.000000 0.000519 43 H 0.000000 0.000006 0.001063 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.028166 -0.000002 -0.000000 -0.000000 0.000098 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012109 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002861 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000206 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000167 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004960 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028543 9 N 0.003971 0.000013 0.000001 -0.000003 0.015969 0.000002 10 N 0.000000 -0.000000 0.000550 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000101 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003855 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373742 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029474 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005983 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000066 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 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 0.001050 21 C -0.000081 0.000000 0.000000 -0.000000 -0.000037 -0.000631 22 C 0.002575 -0.000003 -0.000000 0.000000 -0.000325 0.000148 23 C 0.359846 0.004399 0.000005 0.000001 0.000591 0.000000 24 C -0.006414 -0.010618 -0.000167 -0.000160 -0.011418 0.000000 25 C -0.004802 -0.035921 0.002622 0.002747 -0.037604 0.000000 26 C 0.002349 0.371716 -0.029091 0.000505 0.004410 0.000000 27 C 0.000069 -0.031606 0.378777 0.003975 0.000455 -0.000000 28 C 0.000001 0.003377 -0.037450 -0.038718 0.003338 0.000000 29 C 0.000001 0.000517 0.003906 0.379696 -0.033011 0.000000 30 C -0.000184 0.004518 0.000549 -0.028664 0.376700 -0.000000 31 C 0.000000 -0.000206 -0.005281 -0.005491 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000023 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 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 0.000519 37 H 0.463237 0.002573 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002573 0.548818 -0.004305 0.000015 -0.000134 0.000000 39 H -0.000002 -0.004305 0.520784 -0.000134 0.000014 0.000000 40 H 0.000000 0.000015 -0.000134 0.518998 -0.003994 0.000000 41 H -0.000009 -0.000134 0.000014 -0.003994 0.511885 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487718 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017936 43 1 S 0.001009 2 F -0.000000 3 F 0.000128 4 O -0.001546 5 H -0.000307 6 N 0.000115 7 N 0.002609 8 N -0.037387 9 N -0.000025 10 N 0.000000 11 C -0.000220 12 C -0.000779 13 C 0.385073 14 C -0.041861 15 C 0.005976 16 C 0.000015 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000012 21 C -0.002194 22 C 0.001087 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 0.001063 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 -0.017936 43 H 0.522763 Mulliken charges: 1 1 S 0.372364 2 F -0.292139 3 F -0.300334 4 O -0.561433 5 H 0.345216 6 N -0.493065 7 N -0.273177 8 N -0.300735 9 N -0.499260 10 N -0.501201 11 C 0.193026 12 C 0.280199 13 C -0.071595 14 C 0.150742 15 C -0.012995 16 C -0.228068 17 C 0.356956 18 C -0.214982 19 C -0.121171 20 C 0.324216 21 C -0.096595 22 C 0.049393 23 C -0.372977 24 C 0.291869 25 C 0.054138 26 C -0.151138 27 C -0.114278 28 C 0.053980 29 C -0.108566 30 C -0.133125 31 C 0.275353 32 H 0.158337 33 H 0.176129 34 H 0.154114 35 H 0.160541 36 H 0.206910 37 H 0.205035 38 H 0.146851 39 H 0.169221 40 H 0.170714 41 H 0.173165 42 H 0.196066 43 H 0.182300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.372364 2 F -0.292139 3 F -0.300334 4 O -0.216217 6 N -0.493065 7 N -0.273177 8 N -0.300735 9 N -0.499260 10 N -0.501201 11 C 0.351363 12 C 0.456328 13 C 0.306771 14 C 0.150742 15 C -0.012995 16 C -0.073954 17 C 0.356956 18 C -0.054442 19 C -0.121171 20 C 0.324216 21 C 0.110315 22 C 0.049393 23 C -0.167942 24 C 0.291869 25 C 0.054138 26 C -0.004287 27 C 0.054943 28 C 0.053980 29 C 0.062148 30 C 0.040039 31 C 0.275353 Electronic spatial extent (au): = 101925.9930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1797 Y= -6.3154 Z= 2.9545 Tot= 6.9746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.7536 YY= -267.5192 ZZ= -212.1767 XY= -8.1247 XZ= 28.3353 YZ= -43.6342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.3962 YY= -46.3694 ZZ= 8.9732 XY= -8.1247 XZ= 28.3353 YZ= -43.6342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1154.6144 YYY= -5051.9755 ZZZ= -5313.5840 XYY= -494.9302 XXY= -1393.3347 XXZ= -1179.1310 XZZ= -34.8470 YZZ= -2379.7505 YYZ= -1961.3101 XYZ= 147.5974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7806.3866 YYYY= -74072.2822 ZZZZ= -109384.4833 XXXY= -8328.8536 XXXZ= -5514.9463 YYYX= -9672.9656 YYYZ= -36265.2888 ZZZX= -1912.4623 ZZZY= -51163.4096 XXYY= -12274.0516 XXZZ= -12684.8306 YYZZ= -35139.3848 XXYZ= -9147.4197 YYXZ= -1139.0193 ZZXY= -556.7626 N-N= 2.800969924459D+03 E-N=-9.707195732913D+03 KE= 1.741020436922D+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 -0.000604973 0.000789856 0.001821262 2 9 -0.000642685 -0.000979013 -0.001043855 3 9 0.001203442 0.000866185 0.001063826 4 8 -0.003322837 0.000829309 -0.000188398 5 1 0.003257812 -0.000103710 -0.000154383 6 7 0.000134988 0.000712975 -0.000940201 7 7 0.000005675 -0.001023226 0.000090392 8 7 -0.000194188 -0.000857312 -0.000939592 9 7 -0.000130757 0.000276077 0.000713286 10 7 -0.000077337 0.000114651 0.000281109 11 6 0.000497897 0.000965282 -0.002074755 12 6 -0.000626771 -0.000199628 0.002765153 13 6 0.000639459 0.000367807 0.001743407 14 6 -0.000468516 -0.002241683 -0.000292512 15 6 0.000625340 0.000329103 0.000745796 16 6 0.000291013 -0.000788911 -0.000691476 17 6 0.000567106 0.001360463 0.001334450 18 6 -0.000693439 -0.001785391 -0.000269731 19 6 0.000997470 0.004264713 0.000750823 20 6 -0.002291421 -0.003022114 -0.002158221 21 6 0.000073329 0.000306034 0.000468833 22 6 0.000183183 -0.001170494 -0.000900828 23 6 0.000593597 -0.001387062 -0.001578417 24 6 0.000032437 0.001492318 -0.000354517 25 6 -0.000171984 0.000234523 0.000383820 26 6 0.000180594 -0.001011896 -0.000133337 27 6 -0.000132721 -0.000504996 0.000799560 28 6 0.000200645 -0.000330029 -0.000684609 29 6 -0.000145718 0.001164239 0.000121898 30 6 0.000011255 0.000263485 -0.000140971 31 6 0.000139852 -0.000162388 -0.000511504 32 1 -0.000033587 -0.000029053 0.000188053 33 1 0.000040207 0.000485580 0.000077189 34 1 -0.000168575 0.000274618 0.000506003 35 1 0.000215154 -0.000102793 -0.000009208 36 1 0.000183504 0.000023941 -0.000106501 37 1 0.000148345 0.000149586 -0.000306110 38 1 -0.000146343 0.000488630 0.000214806 39 1 0.000097261 0.000070092 -0.000464069 40 1 0.000101735 -0.000336846 -0.000257785 41 1 -0.000126032 0.000000407 0.000409217 42 1 -0.000129831 -0.000257582 0.000143313 43 1 -0.000313584 0.000464254 -0.000421217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004264713 RMS 0.000985155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194964 RMS 0.000528691 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=-2.53556401D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02377551 RMS(Int)= 0.00022918 Iteration 2 RMS(Cart)= 0.00035869 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00065 0.00000 -0.00235 -0.00235 3.35980 R2 3.21325 -0.00185 0.00000 -0.00524 -0.00524 3.20801 R3 2.53268 0.00154 0.00000 0.00269 0.00269 2.53537 R4 2.56648 0.00182 0.00000 0.00342 0.00342 2.56990 R5 1.83319 -0.00319 0.00000 -0.00598 -0.00598 1.82720 R6 2.67100 -0.00068 0.00000 -0.00157 -0.00157 2.66943 R7 2.56896 0.00020 0.00000 0.00058 0.00058 2.56954 R8 2.48814 0.00206 0.00000 0.00335 0.00335 2.49149 R9 2.55593 0.00045 0.00000 0.00064 0.00064 2.55657 R10 2.49439 0.00029 0.00000 0.00051 0.00051 2.49490 R11 2.55234 -0.00135 0.00000 -0.00261 -0.00262 2.54973 R12 2.71914 0.00073 0.00000 0.00184 0.00184 2.72099 R13 2.52694 0.00051 0.00000 0.00092 0.00092 2.52786 R14 2.54292 -0.00062 0.00000 -0.00106 -0.00106 2.54186 R15 2.19652 0.00031 0.00000 0.00025 0.00025 2.19677 R16 2.04435 -0.00018 0.00000 -0.00052 -0.00052 2.04383 R17 2.04267 -0.00038 0.00000 -0.00105 -0.00105 2.04162 R18 2.92456 -0.00003 0.00000 -0.00011 -0.00011 2.92446 R19 2.05777 -0.00026 0.00000 -0.00075 -0.00075 2.05702 R20 2.06832 -0.00070 0.00000 -0.00203 -0.00203 2.06630 R21 2.96934 -0.00000 0.00000 -0.00000 -0.00000 2.96934 R22 2.78820 -0.00013 0.00000 -0.00038 -0.00038 2.78781 R23 2.64325 -0.00040 0.00000 -0.00098 -0.00098 2.64227 R24 2.63842 0.00000 0.00000 0.00001 0.00001 2.63843 R25 2.62351 -0.00009 0.00000 -0.00029 -0.00029 2.62322 R26 2.04821 -0.00030 0.00000 -0.00084 -0.00084 2.04736 R27 2.64528 0.00024 0.00000 0.00052 0.00052 2.64580 R28 2.58918 0.00172 0.00000 0.00348 0.00348 2.59266 R29 2.05761 -0.00019 0.00000 -0.00053 -0.00053 2.05708 R30 2.57496 0.00065 0.00000 0.00133 0.00133 2.57629 R31 2.62193 -0.00059 0.00000 -0.00124 -0.00124 2.62069 R32 2.05004 0.00001 0.00000 0.00003 0.00003 2.05007 R33 2.63468 0.00110 0.00000 0.00236 0.00236 2.63704 R34 2.04412 -0.00032 0.00000 -0.00088 -0.00088 2.04323 R35 2.78136 0.00003 0.00000 0.00009 0.00009 2.78145 R36 2.64824 0.00023 0.00000 0.00052 0.00052 2.64876 R37 2.64912 0.00034 0.00000 0.00074 0.00074 2.64985 R38 2.61902 -0.00028 0.00000 -0.00058 -0.00058 2.61844 R39 2.05199 -0.00053 0.00000 -0.00149 -0.00149 2.05050 R40 2.64863 0.00024 0.00000 0.00054 0.00054 2.64917 R41 2.05082 -0.00041 0.00000 -0.00116 -0.00116 2.04965 R42 2.64891 0.00019 0.00000 0.00042 0.00042 2.64933 R43 2.70280 -0.00024 0.00000 -0.00059 -0.00059 2.70221 R44 2.61872 -0.00040 0.00000 -0.00085 -0.00085 2.61787 R45 2.05103 -0.00038 0.00000 -0.00107 -0.00107 2.04996 R46 2.04980 -0.00033 0.00000 -0.00093 -0.00093 2.04886 A1 1.55201 0.00024 0.00000 0.00067 0.00067 1.55268 A2 1.88766 0.00119 0.00000 0.00742 0.00742 1.89508 A3 1.78530 0.00061 0.00000 0.00349 0.00349 1.78879 A4 1.78219 0.00109 0.00000 0.00406 0.00407 1.78626 A5 1.91404 -0.00000 0.00000 -0.00051 -0.00051 1.91354 A6 2.10557 0.00067 0.00000 0.00294 0.00294 2.10852 A7 2.26280 -0.00066 0.00000 -0.00238 -0.00238 2.26042 A8 1.96190 -0.00049 0.00000 -0.00167 -0.00167 1.96023 A9 2.01567 -0.00132 0.00000 -0.00539 -0.00539 2.01028 A10 2.14806 0.00072 0.00000 0.00306 0.00306 2.15112 A11 2.11943 0.00060 0.00000 0.00233 0.00233 2.12176 A12 1.92754 -0.00037 0.00000 -0.00165 -0.00165 1.92589 A13 2.21295 0.00050 0.00000 0.00281 0.00281 2.21575 A14 2.14270 -0.00013 0.00000 -0.00115 -0.00115 2.14154 A15 1.96869 -0.00067 0.00000 -0.00307 -0.00307 1.96563 A16 1.87358 0.00037 0.00000 0.00269 0.00269 1.87628 A17 1.91111 0.00013 0.00000 0.00003 0.00003 1.91114 A18 1.91851 0.00006 0.00000 0.00008 0.00008 1.91859 A19 1.87915 0.00023 0.00000 0.00062 0.00062 1.87977 A20 1.91263 -0.00013 0.00000 -0.00035 -0.00035 1.91228 A21 1.83454 0.00005 0.00000 0.00161 0.00162 1.83616 A22 1.94173 0.00002 0.00000 0.00261 0.00261 1.94434 A23 1.95143 0.00056 0.00000 0.00624 0.00625 1.95768 A24 1.92831 0.00010 0.00000 -0.00196 -0.00199 1.92632 A25 1.95608 -0.00060 0.00000 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2.04609 -0.00034 0.00000 -0.00181 -0.00181 2.04428 A45 2.00416 -0.00003 0.00000 0.00018 0.00018 2.00434 A46 1.96393 0.00020 0.00000 0.00082 0.00082 1.96474 A47 2.18896 0.00034 0.00000 0.00127 0.00127 2.19023 A48 2.12930 -0.00055 0.00000 -0.00229 -0.00229 2.12701 A49 1.94528 0.00008 0.00000 0.00022 0.00021 1.94550 A50 2.10203 -0.00023 0.00000 -0.00131 -0.00131 2.10072 A51 2.23580 0.00015 0.00000 0.00106 0.00106 2.23686 A52 2.00157 -0.00003 0.00000 -0.00001 -0.00002 2.00155 A53 2.08922 0.00039 0.00000 0.00152 0.00152 2.09074 A54 2.19232 -0.00036 0.00000 -0.00148 -0.00148 2.19085 A55 2.12703 -0.00057 0.00000 -0.00233 -0.00233 2.12470 A56 2.08094 0.00014 0.00000 0.00053 0.00053 2.08146 A57 2.07522 0.00043 0.00000 0.00180 0.00180 2.07702 A58 2.10845 -0.00028 0.00000 -0.00113 -0.00113 2.10731 A59 2.10348 0.00031 0.00000 0.00164 0.00164 2.10512 A60 2.07123 -0.00003 0.00000 -0.00051 -0.00051 2.07072 A61 2.09237 -0.00031 0.00000 -0.00129 -0.00129 2.09108 A62 2.10196 -0.00009 0.00000 -0.00092 -0.00092 2.10103 A63 2.08886 0.00041 0.00000 0.00221 0.00221 2.09107 A64 2.08964 0.00071 0.00000 0.00294 0.00294 2.09258 A65 2.09481 -0.00029 0.00000 -0.00122 -0.00122 2.09359 A66 2.09873 -0.00042 0.00000 -0.00171 -0.00171 2.09701 A67 2.09374 -0.00049 0.00000 -0.00212 -0.00212 2.09162 A68 2.08823 0.00046 0.00000 0.00243 0.00243 2.09066 A69 2.10121 0.00002 0.00000 -0.00031 -0.00031 2.10091 A70 2.10695 -0.00006 0.00000 -0.00020 -0.00020 2.10675 A71 2.07305 0.00031 0.00000 0.00183 0.00183 2.07488 A72 2.10319 -0.00025 0.00000 -0.00163 -0.00163 2.10155 A73 3.13997 0.00002 0.00000 0.00096 0.00096 3.14094 A74 3.14125 0.00000 0.00000 0.00020 0.00020 3.14145 D1 -0.00381 -0.00007 0.00000 -0.00468 -0.00469 -0.00850 D2 3.09026 -0.00017 0.00000 -0.00943 -0.00944 3.08081 D3 -0.00398 0.00009 0.00000 0.00579 0.00578 0.00180 D4 3.12623 0.00005 0.00000 0.00259 0.00259 3.12882 D5 -2.91536 -0.00010 0.00000 0.00423 0.00424 -2.91112 D6 -0.82793 0.00005 0.00000 0.00423 0.00423 -0.82370 D7 1.24156 0.00028 0.00000 0.00685 0.00685 1.24841 D8 0.00326 -0.00003 0.00000 -0.00122 -0.00122 0.00204 D9 3.13743 -0.00001 0.00000 -0.00042 -0.00042 3.13701 D10 -0.00592 0.00002 0.00000 0.00093 0.00093 -0.00499 D11 3.13374 0.00005 0.00000 0.00212 0.00212 3.13587 D12 -0.00440 -0.00002 0.00000 -0.00032 -0.00032 -0.00472 D13 -3.10779 -0.00002 0.00000 -0.00159 -0.00160 -3.10939 D14 0.00069 0.00003 0.00000 0.00097 0.00096 0.00165 D15 -3.13361 0.00000 0.00000 0.00017 0.00017 -3.13344 D16 0.00688 -0.00001 0.00000 -0.00044 -0.00044 0.00644 D17 -3.13288 -0.00004 0.00000 -0.00158 -0.00158 -3.13445 D18 3.10578 0.00003 0.00000 0.00115 0.00114 3.10692 D19 -0.03398 -0.00000 0.00000 0.00001 0.00001 -0.03397 D20 1.78485 0.00001 0.00000 0.00197 0.00197 1.78682 D21 -0.33109 0.00009 0.00000 0.00194 0.00194 -0.32915 D22 -2.40616 -0.00004 0.00000 0.00078 0.00078 -2.40538 D23 -1.31001 -0.00001 0.00000 0.00033 0.00032 -1.30969 D24 2.85723 0.00007 0.00000 0.00030 0.00030 2.85752 D25 0.78216 -0.00007 0.00000 -0.00086 -0.00086 0.78129 D26 0.01084 0.00002 0.00000 0.00219 0.00219 0.01303 D27 -3.08508 0.00010 0.00000 0.00665 0.00664 -3.07844 D28 -0.01428 0.00005 0.00000 0.00238 0.00237 -0.01191 D29 3.14008 0.00002 0.00000 0.00011 0.00011 3.14019 D30 1.14233 -0.00017 0.00000 -0.01131 -0.01131 1.13102 D31 -0.95401 -0.00027 0.00000 -0.01433 -0.01432 -0.96833 D32 -3.01762 0.00020 0.00000 -0.00601 -0.00602 -3.02363 D33 -3.05064 -0.00010 0.00000 -0.00985 -0.00985 -3.06049 D34 1.13621 -0.00019 0.00000 -0.01287 -0.01287 1.12334 D35 -0.92740 0.00028 0.00000 -0.00456 -0.00456 -0.93196 D36 -0.96816 -0.00008 0.00000 -0.00986 -0.00986 -0.97801 D37 -3.06450 -0.00018 0.00000 -0.01288 -0.01287 -3.07737 D38 1.15508 0.00029 0.00000 -0.00456 -0.00457 1.15052 D39 -0.06835 0.00027 0.00000 0.04317 0.04317 -0.02518 D40 3.13839 0.00027 0.00000 0.04353 0.04353 -3.10127 D41 1.96239 0.00040 0.00000 0.04553 0.04553 2.00792 D42 -1.11406 0.00040 0.00000 0.04589 0.04589 -1.06817 D43 -2.19563 -0.00035 0.00000 0.03566 0.03567 -2.15996 D44 1.01111 -0.00035 0.00000 0.03602 0.03602 1.04713 D45 0.11940 -0.00002 0.00000 0.00265 0.00265 0.12205 D46 -3.00547 -0.00012 0.00000 -0.00363 -0.00363 -3.00910 D47 -1.93535 -0.00006 0.00000 0.00036 0.00037 -1.93498 D48 1.22297 -0.00016 0.00000 -0.00592 -0.00591 1.21706 D49 2.24049 0.00025 0.00000 0.00785 0.00784 2.24833 D50 -0.88438 0.00015 0.00000 0.00157 0.00156 -0.88282 D51 -3.10331 -0.00002 0.00000 -0.00194 -0.00194 -3.10525 D52 -0.04668 0.00019 0.00000 0.00783 0.00782 -0.03885 D53 -0.02523 -0.00002 0.00000 -0.00225 -0.00225 -0.02748 D54 3.03141 0.00020 0.00000 0.00752 0.00751 3.03892 D55 0.06554 0.00001 0.00000 -0.00022 -0.00022 0.06532 D56 -3.12508 0.00004 0.00000 0.00010 0.00010 -3.12498 D57 -3.01155 0.00001 0.00000 0.00010 0.00009 -3.01146 D58 0.08102 0.00003 0.00000 0.00042 0.00041 0.08143 D59 -3.13714 -0.00008 0.00000 -0.00377 -0.00376 -3.14091 D60 -0.06654 0.00008 0.00000 0.00260 0.00261 -0.06393 D61 0.08625 -0.00027 0.00000 -0.01302 -0.01303 0.07323 D62 -3.12633 -0.00011 0.00000 -0.00665 -0.00666 -3.13298 D63 -3.11421 0.00016 0.00000 0.00606 0.00606 -3.10815 D64 0.10723 -0.00001 0.00000 -0.00046 -0.00046 0.10677 D65 0.09916 0.00001 0.00000 -0.00030 -0.00030 0.09885 D66 -2.96259 -0.00015 0.00000 -0.00682 -0.00682 -2.96941 D67 -0.04212 -0.00004 0.00000 -0.00181 -0.00181 -0.04393 D68 3.01588 0.00013 0.00000 0.00501 0.00501 3.02089 D69 3.04383 0.00007 0.00000 0.00218 0.00217 3.04600 D70 -0.04752 0.00005 0.00000 0.00185 0.00185 -0.04567 D71 0.07647 0.00002 0.00000 0.00043 0.00042 0.07689 D72 -3.11690 -0.00007 0.00000 -0.00466 -0.00466 -3.12155 D73 -3.08151 0.00011 0.00000 0.00656 0.00656 -3.07495 D74 0.00831 0.00003 0.00000 0.00148 0.00148 0.00979 D75 0.01123 -0.00009 0.00000 -0.00599 -0.00599 0.00524 D76 3.13918 -0.00006 0.00000 -0.00355 -0.00355 3.13563 D77 -3.11789 -0.00004 0.00000 -0.00247 -0.00247 -3.12035 D78 0.01007 -0.00001 0.00000 -0.00003 -0.00003 0.01004 D79 -3.04736 0.00001 0.00000 0.00048 0.00048 -3.04688 D80 0.09332 0.00001 0.00000 0.00049 0.00049 0.09380 D81 0.10850 -0.00003 0.00000 -0.00206 -0.00206 0.10643 D82 -3.03401 -0.00003 0.00000 -0.00206 -0.00206 -3.03606 D83 -3.13789 -0.00001 0.00000 -0.00033 -0.00033 -3.13822 D84 0.01312 -0.00002 0.00000 -0.00099 -0.00099 0.01213 D85 0.00460 -0.00001 0.00000 -0.00033 -0.00033 0.00427 D86 -3.12757 -0.00002 0.00000 -0.00099 -0.00099 -3.12856 D87 3.13805 0.00001 0.00000 0.00059 0.00059 3.13864 D88 -0.00296 0.00002 0.00000 0.00070 0.00070 -0.00225 D89 -0.00442 0.00001 0.00000 0.00059 0.00059 -0.00383 D90 3.13775 0.00001 0.00000 0.00071 0.00071 3.13846 D91 -0.00150 -0.00000 0.00000 -0.00014 -0.00014 -0.00164 D92 -3.13986 -0.00001 0.00000 -0.00025 -0.00025 -3.14010 D93 3.13085 0.00001 0.00000 0.00052 0.00052 3.13137 D94 -0.00751 0.00001 0.00000 0.00041 0.00041 -0.00710 D95 -0.00185 0.00001 0.00000 0.00036 0.00036 -0.00149 D96 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D97 3.13653 0.00001 0.00000 0.00046 0.00046 3.13699 D98 -0.00332 0.00000 0.00000 0.00021 0.00021 -0.00311 D99 0.00203 -0.00000 0.00000 -0.00010 -0.00010 0.00193 D100 -3.14030 -0.00001 0.00000 -0.00029 -0.00029 -3.14058 D101 -3.14131 0.00000 0.00000 0.00015 0.00015 -3.14116 D102 -0.00045 -0.00000 0.00000 -0.00003 -0.00003 -0.00048 D103 0.00114 -0.00001 0.00000 -0.00038 -0.00038 0.00076 D104 -3.14105 -0.00001 0.00000 -0.00049 -0.00049 -3.14154 D105 -3.13971 -0.00000 0.00000 -0.00019 -0.00019 -3.13991 D106 0.00129 -0.00001 0.00000 -0.00031 -0.00031 0.00098 Item Value Threshold Converged? Maximum Force 0.003195 0.000002 NO RMS Force 0.000529 0.000001 NO Maximum Displacement 0.124547 0.000006 NO RMS Displacement 0.023829 0.000004 NO Predicted change in Energy=-1.283957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187747 5.337191 7.725996 2 9 0 -0.359038 7.435078 1.467679 3 9 0 3.011513 10.169570 4.762068 4 8 0 2.706912 5.929532 5.030022 5 1 0 1.755454 5.758467 5.010346 6 7 0 5.164684 6.084884 1.621850 7 7 0 4.925485 8.144531 2.527495 8 7 0 4.748336 7.187742 3.467416 9 7 0 1.873125 7.708618 8.752426 10 7 0 -0.103042 9.170007 15.948712 11 6 0 5.172794 7.432833 1.443348 12 6 0 4.890355 5.968980 2.906215 13 6 0 4.411235 7.538658 4.822587 14 6 0 2.911547 7.323069 5.137844 15 6 0 2.018473 8.114547 4.115601 16 6 0 1.186754 7.417587 3.233820 17 6 0 0.433523 8.121835 2.304500 18 6 0 0.428193 9.521661 2.277404 19 6 0 1.290074 10.165057 3.129179 20 6 0 2.091989 9.504973 4.012270 21 6 0 2.554919 7.836270 6.474179 22 6 0 2.196511 7.110657 7.600354 23 6 0 1.753980 5.485968 9.360493 24 6 0 1.633630 6.824225 9.737193 25 6 0 1.264700 7.305350 11.078401 26 6 0 1.115623 6.427948 12.161266 27 6 0 0.763764 6.902949 13.414467 28 6 0 0.555543 8.275967 13.606143 29 6 0 0.705781 9.162392 12.530418 30 6 0 1.057320 8.677241 11.281360 31 6 0 0.192334 8.769509 14.898137 32 1 0 5.371940 7.903616 0.490220 33 1 0 4.784904 5.051985 3.467655 34 1 0 1.160628 6.334870 3.204936 35 1 0 -0.292770 10.038967 1.646874 36 1 0 2.559876 8.912804 6.608175 37 1 0 1.593892 4.604518 9.965871 38 1 0 1.281582 5.362926 12.036436 39 1 0 0.651336 6.218923 14.248668 40 1 0 0.545140 10.224609 12.680965 41 1 0 1.176039 9.354474 10.443042 42 1 0 4.673422 8.585557 4.964557 43 1 0 4.988791 6.919455 5.514412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074869 0.000000 3 F 5.728467 5.448950 0.000000 4 O 2.808678 4.935281 4.259402 0.000000 5 H 2.781925 4.453379 4.593163 0.966913 0.000000 6 N 6.832407 5.688435 5.584064 4.204808 4.817810 7 N 6.511587 5.436241 3.571749 4.011350 4.680485 8 N 5.302514 5.490482 3.685645 2.862209 3.657977 9 N 2.603116 7.623969 4.824434 4.209114 4.221386 10 N 9.356883 14.586838 11.655067 11.730913 11.607777 11 C 7.264563 5.531886 4.814018 4.604858 5.215859 12 C 5.561792 5.636928 4.961773 3.046233 3.781439 13 C 4.268505 5.832807 2.980702 2.353090 3.202733 14 C 3.341575 4.917253 2.872937 1.412603 1.949560 15 C 4.558214 3.622944 2.372165 2.466659 2.533941 16 C 5.050711 2.347132 3.638502 2.784157 2.496426 17 C 6.342252 1.341662 4.108393 4.171685 3.828134 18 C 7.091754 2.372597 3.642374 5.066839 4.836550 19 C 6.726428 3.596239 2.372699 4.853896 4.813876 20 C 5.583129 4.094746 1.359930 3.767987 3.891750 21 C 2.819087 5.806647 2.929862 2.396736 2.664435 22 C 1.777932 6.651750 4.251711 2.874400 2.954842 23 C 1.697607 8.400023 6.683040 4.456210 4.358674 24 C 2.561879 8.528114 6.151565 4.910180 4.847036 25 C 3.995534 9.747787 7.152005 6.368339 6.281320 26 C 4.691569 10.841667 8.505425 7.323610 7.210635 27 C 6.069434 12.011228 9.517731 8.661541 8.539470 28 C 6.773229 12.201880 9.372042 9.147896 9.036887 29 C 6.317504 11.247295 8.165664 8.409034 8.321058 30 C 5.007435 9.992866 6.967573 7.024976 6.952140 31 C 8.197687 13.507846 10.613568 10.572051 10.453618 32 H 8.311562 5.832585 5.380971 5.622204 6.173505 33 H 4.996001 6.011587 5.568671 2.743926 3.472258 34 H 4.742396 2.556932 4.533802 2.426155 1.986344 35 H 8.075604 2.610889 4.543102 6.109929 5.816429 36 H 3.764706 6.093311 2.278496 3.378180 3.626292 37 H 2.430332 9.167620 7.749775 5.230399 5.090671 38 H 4.404736 10.894222 8.888921 7.172339 7.053152 39 H 6.758939 12.878415 10.543890 9.449475 9.315454 40 H 7.150995 11.590375 8.294272 9.036475 8.958219 41 H 4.954236 9.305788 6.025513 6.585939 6.540732 42 H 4.935180 6.235175 2.304787 3.305438 4.063135 43 H 3.903909 6.726157 3.878002 2.534079 3.472239 6 7 8 9 10 6 N 0.000000 7 N 2.262643 0.000000 8 N 2.189921 1.352878 0.000000 9 N 8.019724 6.946703 6.038996 0.000000 10 N 15.573243 14.368951 13.536912 7.604435 0.000000 11 C 1.359740 1.320247 2.082567 8.024119 15.532476 12 C 1.318440 2.208548 1.349257 6.805013 14.327851 13 C 3.595255 2.428781 1.439884 4.681295 12.117370 14 C 4.355679 3.397744 2.486451 3.780498 11.374260 15 C 4.498551 3.312657 2.954871 4.656828 12.068030 16 C 4.494270 3.873687 3.576628 5.568736 12.899730 17 C 5.196062 4.497551 4.565361 6.619588 13.694930 18 C 5.888593 4.710060 5.052420 6.877562 13.686144 19 C 5.825157 4.202471 4.575849 6.164004 12.933342 20 C 5.181947 3.476214 3.566877 5.073841 12.141211 21 C 5.781291 4.614209 3.777869 2.381500 9.930276 22 C 6.753130 5.852358 4.857873 1.337687 8.900784 23 C 8.478101 7.988508 6.825728 2.307404 7.773371 24 C 8.881089 8.034877 7.010252 1.345093 6.863068 25 C 10.301737 9.339356 8.371180 2.437821 5.391437 26 C 11.295657 10.501012 9.452879 3.719425 4.832058 27 C 12.613610 11.721246 10.719223 4.859467 3.509032 28 C 13.025679 11.910084 11.025313 5.061273 2.592426 29 C 12.179890 10.904146 10.118276 4.213001 3.512689 30 C 10.811886 9.585229 8.769260 2.828299 4.834608 31 C 14.428834 13.259943 12.406470 6.459126 1.162478 32 H 2.152051 2.099489 3.124909 8.974618 16.448226 33 H 2.148979 3.235352 2.136070 6.592796 14.022372 34 H 4.312901 4.231778 3.697017 5.759295 13.116353 35 H 6.739376 5.620905 6.070965 7.785274 14.329469 36 H 6.296474 4.778943 4.198757 2.553331 9.716117 37 H 9.195908 8.885979 7.671602 3.344526 7.714769 38 H 11.138371 10.556293 9.422125 4.078838 5.631781 39 H 13.409877 12.623874 11.574083 5.824143 3.488286 40 H 12.679965 11.251981 10.572554 4.850482 3.494352 41 H 10.218265 8.841843 8.131137 2.460276 5.655305 42 H 4.203379 2.489440 2.049617 4.791517 11.991991 43 H 3.984908 3.229008 2.078458 4.562333 11.826511 11 12 13 14 15 11 C 0.000000 12 C 2.088688 0.000000 13 C 3.465606 2.523078 0.000000 14 C 4.332965 3.275577 1.547556 0.000000 15 C 4.189917 3.783355 2.560622 1.571305 0.000000 16 C 4.369730 3.990294 3.596681 2.570827 1.398230 17 C 4.865901 4.986000 4.743738 3.847917 2.406700 18 C 5.250723 5.738278 5.125903 4.379837 2.808546 19 C 5.038114 5.533426 4.416701 3.839376 2.389181 20 C 4.514919 4.643001 3.146730 2.588300 1.396197 21 C 5.685534 4.655256 2.502447 1.475246 2.434770 22 C 6.846224 5.531289 3.578293 2.573004 3.630840 23 C 8.840801 7.192208 5.645098 4.748228 5.872672 24 C 9.037917 7.615770 5.690242 4.799575 5.780600 25 C 10.398255 9.039684 7.006450 6.164628 7.050076 26 C 11.504095 10.005759 8.121019 7.304454 8.269975 27 C 12.768242 11.328037 9.355671 8.561073 9.461035 28 C 13.037004 11.772903 9.620855 8.841429 9.603990 29 C 12.077612 10.969678 8.705031 7.930868 8.580810 30 C 10.736487 9.600515 7.366197 6.558561 7.251796 31 C 14.409130 13.180309 10.992308 10.234726 10.955676 32 H 1.081549 3.132375 4.452589 5.290650 4.943037 33 H 3.149082 1.080377 2.856398 3.384793 4.177590 34 H 4.517321 3.759517 3.825224 2.788976 2.175422 35 H 6.058527 6.709361 6.201964 5.461741 3.890996 36 H 5.974370 5.272735 2.916185 2.193810 2.672688 37 H 9.666504 7.909941 6.557436 5.695312 6.835659 38 H 11.473429 9.836233 8.158931 7.354558 8.417486 39 H 13.634272 12.111275 10.233745 9.451709 10.399111 40 H 12.469692 11.512472 9.160520 8.421252 8.943631 41 H 10.033008 9.058779 6.734479 5.940010 6.502587 42 H 3.738590 3.336211 1.088529 2.174421 2.826894 43 H 4.107430 2.777730 1.093438 2.149338 3.493953 16 17 18 19 20 16 C 0.000000 17 C 1.388149 0.000000 18 C 2.432544 1.400098 0.000000 19 C 2.751402 2.364007 1.371976 0.000000 20 C 2.404707 2.753191 2.403801 1.363316 0.000000 21 C 3.542189 4.687013 4.997643 4.267565 3.009962 22 C 4.492264 5.672449 6.105218 5.490209 4.314860 23 C 6.448956 7.647120 8.259218 7.806303 6.698518 24 C 6.545658 7.639959 8.023571 7.412492 6.338079 25 C 7.845772 8.850924 9.114238 8.448001 7.446674 26 C 8.982413 10.024488 10.379516 9.776248 8.765130 27 C 10.202419 11.181508 11.445717 10.803033 9.845609 28 C 10.426905 11.303353 11.397732 10.671222 9.793545 29 C 9.471136 10.282329 10.263061 9.472594 8.637000 30 C 8.146556 9.015631 9.065322 8.290104 7.388866 31 C 11.784433 12.612586 12.645325 11.902141 11.074822 32 H 5.027856 5.265661 5.500248 5.360956 5.072205 33 H 4.312475 5.450819 6.354182 6.202573 5.232352 34 H 1.083418 2.129017 3.398884 3.833123 3.401290 35 H 3.402796 2.152991 1.088559 2.172216 3.401077 36 H 3.937945 4.865042 4.865219 3.909470 2.703387 37 H 7.307505 8.509675 9.200525 8.817724 7.727090 38 H 9.039728 10.150929 10.642465 10.119277 9.066452 39 H 11.092806 12.096762 12.420508 11.816217 10.847001 40 H 9.876213 10.587971 10.427938 9.580975 8.834980 41 H 7.464887 8.264781 8.201517 7.359528 6.497418 42 H 4.064045 5.026697 5.110681 4.160587 2.901030 43 H 4.461471 5.700853 6.168367 5.468435 4.163268 21 22 23 24 25 21 C 0.000000 22 C 1.386809 0.000000 23 C 3.807391 2.435885 0.000000 24 C 3.538398 2.228218 1.395463 0.000000 25 C 4.810967 3.605966 2.549657 1.471881 0.000000 26 C 6.033067 4.736700 3.023103 2.510279 1.401661 27 C 7.228203 5.991646 4.407161 3.779579 2.422822 28 C 7.419956 6.334053 5.219759 4.270668 2.799014 29 C 6.469616 5.544134 4.966210 3.758995 2.422674 30 C 5.104803 4.159536 3.789364 2.479971 1.402242 31 C 8.798624 7.747654 6.624641 5.700597 4.228960 32 H 6.614221 7.827269 9.880101 10.032275 11.372639 33 H 4.665219 5.293119 6.640812 7.237296 8.682911 34 H 3.858264 4.581986 6.242082 6.567616 7.933733 35 H 6.021967 7.086286 9.187976 8.916213 9.942439 36 H 1.084853 2.089064 4.468549 3.874384 4.923852 37 H 4.853833 3.498507 1.081233 2.231808 2.939487 38 H 6.219125 4.854944 2.720105 2.746972 2.165900 39 H 8.165911 6.883519 5.064316 4.656683 3.406923 40 H 6.947486 6.183553 5.911137 4.627442 3.407059 41 H 4.467452 3.762573 4.058481 2.666417 2.147197 42 H 2.707111 3.906129 6.120036 5.926270 7.115997 43 H 2.772262 3.490636 5.226014 5.394260 6.706396 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.411749 1.401882 0.000000 29 C 2.789522 2.426930 1.401965 0.000000 30 C 2.415979 2.790060 2.411933 1.385316 0.000000 31 C 3.718310 2.451908 1.429948 2.454399 3.719918 32 H 12.510281 13.757644 13.977259 12.973971 11.647452 33 H 9.536025 10.887364 11.448602 10.754923 9.385699 34 H 8.956927 10.233022 10.598071 9.755326 8.409875 35 H 11.206046 12.224039 12.118248 10.964353 9.823460 36 H 6.252775 7.320598 7.307152 6.210711 4.914450 37 H 2.893682 4.226667 5.273451 5.304702 4.313408 38 H 1.085079 2.130440 3.387760 3.874469 3.406628 39 H 2.148604 1.084630 2.157184 3.408718 3.874670 40 H 3.874297 3.408702 2.157144 1.084792 2.148388 41 H 3.394186 3.874186 3.399029 2.148296 1.084212 42 H 8.312992 9.461373 9.577567 8.562544 7.279189 43 H 7.708675 8.958906 9.325766 8.520521 7.197496 31 32 33 34 35 31 C 0.000000 32 H 15.335128 0.000000 33 H 12.867307 4.164316 0.000000 34 H 11.983155 5.250313 3.853594 0.000000 35 H 13.320766 6.163320 7.346292 4.273202 0.000000 36 H 8.622601 6.808490 5.451563 4.492847 5.832696 37 H 6.605963 10.721271 7.253247 6.992287 10.114269 38 H 4.580458 12.510045 9.262503 8.885646 11.501607 39 H 2.671700 14.642990 11.605100 11.056077 13.201867 40 H 2.675377 13.315377 11.384934 10.261775 11.067417 41 H 4.599753 10.898130 8.954962 7.842731 8.944189 42 H 10.899082 4.579592 3.839176 4.527867 6.146747 43 H 10.699672 5.133993 2.778170 4.508908 7.251489 36 37 38 39 40 36 H 0.000000 37 H 5.546943 0.000000 38 H 6.610725 2.227097 0.000000 39 H 8.323259 4.673014 2.454365 0.000000 40 H 6.531368 6.329063 4.959206 4.302847 0.000000 41 H 4.100766 4.792116 4.299128 4.958808 2.482633 42 H 2.697341 7.095443 8.479469 10.390998 8.903491 43 H 3.327068 6.058032 7.661787 9.777089 9.057017 41 42 43 41 H 0.000000 42 H 6.544977 0.000000 43 H 6.690126 1.782608 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148200 0.0582400 0.0551315 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.7388303053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.030093 0.011277 -0.006344 Rot= 0.999999 -0.000158 -0.000061 0.001041 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1967 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3266 373. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53055287 A.U. after 13 cycles NFock= 13 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 0.000130386 0.000618729 0.000412193 2 9 -0.000441456 -0.000303349 -0.000353217 3 9 0.000105572 0.000584756 0.001062199 4 8 -0.000213886 0.001153042 0.000720602 5 1 0.000456847 -0.000076130 0.000214584 6 7 0.000239181 -0.000547257 -0.000474303 7 7 0.000001300 0.000685469 0.000613092 8 7 0.000126711 0.000274749 -0.001324241 9 7 -0.000215606 -0.000214570 0.000693262 10 7 -0.000008887 -0.000016140 0.000026080 11 6 -0.000330338 -0.000791326 0.001080164 12 6 0.000001488 0.000337756 -0.000083485 13 6 0.000534540 -0.000017841 0.000574714 14 6 -0.000003083 -0.001259150 -0.000978157 15 6 0.000482675 -0.000057745 0.000710993 16 6 -0.000183329 0.000106481 -0.000149635 17 6 0.000516790 0.000780387 0.000284874 18 6 -0.000178660 -0.001517920 -0.000065116 19 6 0.000550862 0.002042631 0.000235494 20 6 -0.001417833 -0.001588214 -0.000863923 21 6 -0.000107609 0.000194751 -0.000267118 22 6 -0.000076807 -0.000536104 -0.000659746 23 6 -0.000131428 -0.000507561 -0.000806131 24 6 0.000230469 0.000930634 0.000033686 25 6 -0.000036181 0.000062798 0.000119956 26 6 0.000060784 -0.000081560 -0.000230030 27 6 -0.000074005 0.000178950 0.000246297 28 6 0.000066456 -0.000214705 -0.000203953 29 6 -0.000082385 0.000129136 0.000232140 30 6 0.000096375 -0.000285469 -0.000204455 31 6 -0.000013735 0.000093742 0.000079426 32 1 -0.000042704 -0.000022589 0.000107334 33 1 -0.000000259 0.000013584 -0.000104767 34 1 -0.000246711 0.000128015 -0.000258861 35 1 -0.000042706 -0.000032034 -0.000007911 36 1 0.000208950 0.000255740 -0.000173968 37 1 0.000002551 -0.000024338 -0.000020712 38 1 -0.000017453 0.000026904 0.000013692 39 1 -0.000001351 0.000023041 -0.000004235 40 1 0.000005949 -0.000038313 0.000001615 41 1 -0.000001832 0.000020389 -0.000010762 42 1 -0.000020991 -0.000386466 -0.000071228 43 1 0.000071347 -0.000122903 -0.000146446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042631 RMS 0.000492336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180114 RMS 0.000323605 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= -6.15D-05 DEPred=-1.28D-04 R= 4.79D-01 Trust test= 4.79D-01 RLast= 1.15D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00535 0.01092 0.01138 0.01176 Eigenvalues --- 0.01344 0.01516 0.01539 0.01609 0.01688 Eigenvalues --- 0.01690 0.01701 0.01783 0.01820 0.01925 Eigenvalues --- 0.01995 0.02040 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 0.02249 Eigenvalues --- 0.02255 0.02308 0.02441 0.02454 0.02494 Eigenvalues --- 0.02516 0.02578 0.04286 0.05211 0.05518 Eigenvalues --- 0.06811 0.07780 0.09472 0.12714 0.13364 Eigenvalues --- 0.15967 0.15983 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16081 Eigenvalues --- 0.16693 0.17651 0.19572 0.22003 0.22063 Eigenvalues --- 0.22141 0.22973 0.23461 0.23586 0.23667 Eigenvalues --- 0.23755 0.24105 0.24621 0.24950 0.24958 Eigenvalues --- 0.24979 0.24981 0.24992 0.24998 0.24999 Eigenvalues --- 0.25000 0.25903 0.26934 0.27582 0.28257 Eigenvalues --- 0.33857 0.34406 0.34946 0.34968 0.35160 Eigenvalues --- 0.35299 0.35350 0.35366 0.35423 0.35483 Eigenvalues --- 0.35522 0.35525 0.35767 0.35797 0.35873 Eigenvalues --- 0.39596 0.40962 0.41594 0.42323 0.42394 Eigenvalues --- 0.42986 0.43934 0.44339 0.45354 0.45409 Eigenvalues --- 0.46024 0.46448 0.46602 0.46801 0.47609 Eigenvalues --- 0.48149 0.48797 0.51497 0.51583 0.51785 Eigenvalues --- 0.53502 0.53899 0.53922 0.55815 0.56877 Eigenvalues --- 0.58986 0.62228 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.70316470D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.44041 1.44041 Iteration 1 RMS(Cart)= 0.05877382 RMS(Int)= 0.00182787 Iteration 2 RMS(Cart)= 0.00300232 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00001077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35980 -0.00059 0.00338 -0.00890 -0.00551 3.35429 R2 3.20801 -0.00053 0.00754 -0.01776 -0.01022 3.19780 R3 2.53537 0.00064 -0.00388 0.00934 0.00547 2.54084 R4 2.56990 0.00094 -0.00493 0.01211 0.00718 2.57708 R5 1.82720 -0.00044 0.00862 -0.01970 -0.01108 1.81612 R6 2.66943 -0.00117 0.00226 -0.00678 -0.00452 2.66491 R7 2.56954 -0.00008 -0.00083 0.00176 0.00093 2.57047 R8 2.49149 -0.00039 -0.00483 0.01034 0.00551 2.49700 R9 2.55657 -0.00081 -0.00092 0.00107 0.00014 2.55671 R10 2.49490 0.00013 -0.00073 0.00177 0.00104 2.49594 R11 2.54973 0.00008 0.00377 -0.00828 -0.00451 2.54522 R12 2.72099 0.00018 -0.00266 0.00621 0.00355 2.72454 R13 2.52786 0.00053 -0.00133 0.00357 0.00224 2.53010 R14 2.54186 -0.00037 0.00152 -0.00381 -0.00229 2.53957 R15 2.19677 0.00002 -0.00036 0.00081 0.00045 2.19721 R16 2.04383 -0.00011 0.00074 -0.00186 -0.00111 2.04272 R17 2.04162 -0.00007 0.00152 -0.00349 -0.00197 2.03965 R18 2.92446 0.00045 0.00015 0.00072 0.00088 2.92533 R19 2.05702 -0.00039 0.00108 -0.00311 -0.00204 2.05498 R20 2.06630 0.00001 0.00292 -0.00645 -0.00353 2.06276 R21 2.96934 0.00017 0.00000 0.00042 0.00042 2.96976 R22 2.78781 -0.00045 0.00055 -0.00207 -0.00151 2.78630 R23 2.64227 0.00032 0.00142 -0.00271 -0.00130 2.64097 R24 2.63843 -0.00002 -0.00001 -0.00001 -0.00001 2.63842 R25 2.62322 -0.00016 0.00041 -0.00117 -0.00077 2.62245 R26 2.04736 -0.00011 0.00121 -0.00291 -0.00170 2.04567 R27 2.64580 -0.00057 -0.00075 0.00084 0.00008 2.64588 R28 2.59266 0.00077 -0.00502 0.01216 0.00715 2.59981 R29 2.05708 0.00002 0.00077 -0.00168 -0.00091 2.05617 R30 2.57629 0.00034 -0.00192 0.00472 0.00281 2.57910 R31 2.62069 -0.00030 0.00178 -0.00437 -0.00259 2.61810 R32 2.05007 0.00023 -0.00005 0.00053 0.00049 2.05056 R33 2.63704 0.00054 -0.00340 0.00830 0.00490 2.64194 R34 2.04323 0.00001 0.00127 -0.00281 -0.00154 2.04170 R35 2.78145 0.00003 -0.00013 0.00034 0.00021 2.78166 R36 2.64876 -0.00001 -0.00074 0.00164 0.00089 2.64965 R37 2.64985 -0.00018 -0.00106 0.00210 0.00104 2.65089 R38 2.61844 0.00022 0.00083 -0.00155 -0.00071 2.61773 R39 2.05050 -0.00003 0.00215 -0.00483 -0.00268 2.04782 R40 2.64917 -0.00015 -0.00078 0.00151 0.00074 2.64991 R41 2.04965 -0.00002 0.00168 -0.00376 -0.00208 2.04757 R42 2.64933 -0.00005 -0.00060 0.00126 0.00066 2.64999 R43 2.70221 0.00013 0.00084 -0.00167 -0.00083 2.70138 R44 2.61787 0.00020 0.00122 -0.00244 -0.00122 2.61665 R45 2.04996 -0.00004 0.00155 -0.00351 -0.00196 2.04800 R46 2.04886 0.00002 0.00134 -0.00295 -0.00160 2.04726 A1 1.55268 0.00012 -0.00096 0.00234 0.00138 1.55406 A2 1.89508 0.00026 -0.01069 0.02476 0.01407 1.90915 A3 1.78879 -0.00080 -0.00502 0.00899 0.00396 1.79275 A4 1.78626 -0.00084 -0.00586 0.01067 0.00481 1.79107 A5 1.91354 0.00048 0.00073 -0.00045 0.00028 1.91381 A6 2.10852 -0.00017 -0.00424 0.00903 0.00479 2.11331 A7 2.26042 -0.00031 0.00343 -0.00837 -0.00494 2.25547 A8 1.96023 -0.00006 0.00240 -0.00542 -0.00301 1.95722 A9 2.01028 0.00095 0.00776 -0.01447 -0.00671 2.00357 A10 2.15112 -0.00044 -0.00441 0.00853 0.00412 2.15524 A11 2.12176 -0.00050 -0.00336 0.00595 0.00259 2.12435 A12 1.92589 0.00022 0.00238 -0.00472 -0.00233 1.92355 A13 2.21575 -0.00019 -0.00405 0.00836 0.00431 2.22007 A14 2.14154 -0.00003 0.00166 -0.00364 -0.00198 2.13957 A15 1.96563 -0.00010 0.00442 -0.01022 -0.00581 1.95982 A16 1.87628 -0.00000 -0.00388 0.00859 0.00471 1.88099 A17 1.91114 -0.00009 -0.00004 -0.00094 -0.00098 1.91016 A18 1.91859 0.00011 -0.00012 0.00110 0.00099 1.91958 A19 1.87977 0.00009 -0.00089 0.00225 0.00135 1.88113 A20 1.91228 0.00000 0.00050 -0.00075 -0.00024 1.91204 A21 1.83616 -0.00061 -0.00234 0.00405 0.00171 1.83787 A22 1.94434 0.00052 -0.00376 0.01170 0.00794 1.95228 A23 1.95768 0.00014 -0.00900 0.01878 0.00981 1.96748 A24 1.92632 0.00082 0.00286 -0.00217 0.00062 1.92695 A25 1.95016 0.00023 0.00851 -0.01905 -0.01055 1.93961 A26 1.85114 -0.00103 0.00374 -0.01315 -0.00942 1.84172 A27 2.09126 0.00080 -0.00054 0.00349 0.00294 2.09420 A28 2.11747 -0.00035 -0.00042 0.00020 -0.00024 2.11723 A29 2.07264 -0.00044 0.00099 -0.00316 -0.00218 2.07047 A30 2.08527 -0.00002 0.00370 -0.00846 -0.00478 2.08049 A31 2.12856 0.00038 0.00017 0.00111 0.00127 2.12984 A32 2.06697 -0.00036 -0.00480 0.00908 0.00428 2.07126 A33 2.06964 -0.00010 0.00264 -0.00613 -0.00349 2.06615 A34 2.09145 -0.00016 -0.00042 0.00049 0.00008 2.09153 A35 2.12029 0.00025 -0.00276 0.00664 0.00387 2.12415 A36 2.04256 0.00048 -0.00580 0.01428 0.00848 2.05104 A37 2.08158 -0.00029 0.00279 -0.00728 -0.00449 2.07709 A38 2.15654 -0.00020 0.00233 -0.00586 -0.00353 2.15301 A39 2.14672 -0.00118 0.01457 -0.03528 -0.02067 2.12604 A40 2.07314 -0.00039 0.00576 -0.01366 -0.00795 2.06519 A41 2.11559 -0.00052 0.00500 -0.01230 -0.00735 2.10824 A42 2.09340 0.00093 -0.01079 0.02666 0.01586 2.10927 A43 2.23452 -0.00044 -0.00245 0.00412 0.00167 2.23619 A44 2.04428 -0.00004 0.00261 -0.00623 -0.00362 2.04066 A45 2.00434 0.00048 -0.00026 0.00225 0.00199 2.00634 A46 1.96474 0.00005 -0.00118 0.00277 0.00159 1.96634 A47 2.19023 -0.00048 -0.00182 0.00277 0.00094 2.19117 A48 2.12701 0.00043 0.00330 -0.00620 -0.00291 2.12410 A49 1.94550 0.00008 -0.00031 0.00084 0.00054 1.94603 A50 2.10072 -0.00007 0.00189 -0.00438 -0.00248 2.09823 A51 2.23686 -0.00001 -0.00152 0.00346 0.00194 2.23880 A52 2.00155 -0.00018 0.00003 -0.00054 -0.00051 2.00104 A53 2.09074 0.00020 -0.00219 0.00538 0.00319 2.09393 A54 2.19085 -0.00003 0.00213 -0.00479 -0.00267 2.18818 A55 2.12470 0.00004 0.00335 -0.00733 -0.00398 2.12072 A56 2.08146 -0.00005 -0.00076 0.00155 0.00079 2.08225 A57 2.07702 0.00001 -0.00259 0.00578 0.00319 2.08021 A58 2.10731 -0.00001 0.00163 -0.00365 -0.00202 2.10530 A59 2.10512 0.00002 -0.00237 0.00532 0.00295 2.10807 A60 2.07072 -0.00001 0.00073 -0.00166 -0.00093 2.06979 A61 2.09108 -0.00002 0.00186 -0.00417 -0.00231 2.08877 A62 2.10103 0.00003 0.00133 -0.00285 -0.00153 2.09951 A63 2.09107 -0.00001 -0.00318 0.00702 0.00384 2.09490 A64 2.09258 0.00003 -0.00423 0.00949 0.00526 2.09784 A65 2.09359 0.00000 0.00176 -0.00391 -0.00214 2.09145 A66 2.09701 -0.00004 0.00247 -0.00558 -0.00311 2.09390 A67 2.09162 -0.00002 0.00305 -0.00685 -0.00380 2.08782 A68 2.09066 0.00000 -0.00350 0.00776 0.00427 2.09493 A69 2.10091 0.00002 0.00044 -0.00091 -0.00047 2.10044 A70 2.10675 0.00001 0.00028 -0.00060 -0.00032 2.10643 A71 2.07488 0.00000 -0.00263 0.00587 0.00323 2.07812 A72 2.10155 -0.00002 0.00235 -0.00527 -0.00292 2.09864 A73 3.14094 -0.00005 -0.00138 0.00100 -0.00038 3.14055 A74 3.14145 -0.00001 -0.00029 0.00025 -0.00004 3.14141 D1 -0.00850 0.00013 0.00675 -0.00928 -0.00253 -0.01103 D2 3.08081 0.00014 0.01360 -0.02376 -0.01016 3.07065 D3 0.00180 -0.00015 -0.00833 0.01188 0.00355 0.00535 D4 3.12882 -0.00003 -0.00373 0.00663 0.00290 3.13172 D5 -2.91112 -0.00043 -0.00610 0.00528 -0.00082 -2.91194 D6 -0.82370 0.00046 -0.00609 0.01138 0.00528 -0.81843 D7 1.24841 -0.00040 -0.00986 0.01521 0.00537 1.25378 D8 0.00204 0.00007 0.00175 -0.00207 -0.00032 0.00173 D9 3.13701 0.00002 0.00060 -0.00091 -0.00031 3.13670 D10 -0.00499 -0.00004 -0.00134 0.00201 0.00066 -0.00432 D11 3.13587 -0.00002 -0.00306 0.00614 0.00308 3.13895 D12 -0.00472 0.00003 0.00046 0.00009 0.00056 -0.00416 D13 -3.10939 0.00002 0.00230 -0.00499 -0.00270 -3.11209 D14 0.00165 -0.00006 -0.00139 0.00123 -0.00015 0.00150 D15 -3.13344 -0.00002 -0.00025 0.00008 -0.00017 -3.13361 D16 0.00644 0.00001 0.00063 -0.00146 -0.00083 0.00561 D17 -3.13445 -0.00001 0.00227 -0.00540 -0.00312 -3.13758 D18 3.10692 0.00004 -0.00165 0.00471 0.00305 3.10998 D19 -0.03397 0.00002 -0.00001 0.00077 0.00076 -0.03321 D20 1.78682 0.00006 -0.00284 0.00784 0.00500 1.79182 D21 -0.32915 -0.00001 -0.00280 0.00699 0.00419 -0.32496 D22 -2.40538 0.00004 -0.00113 0.00343 0.00230 -2.40308 D23 -1.30969 0.00002 -0.00047 0.00132 0.00085 -1.30884 D24 2.85752 -0.00005 -0.00043 0.00047 0.00005 2.85757 D25 0.78129 -0.00000 0.00124 -0.00309 -0.00185 0.77945 D26 0.01303 -0.00007 -0.00315 0.00385 0.00070 0.01374 D27 -3.07844 -0.00005 -0.00956 0.01744 0.00788 -3.07056 D28 -0.01191 -0.00005 -0.00342 0.00553 0.00211 -0.00979 D29 3.14019 0.00001 -0.00016 0.00098 0.00082 3.14101 D30 1.13102 0.00025 0.01629 -0.02268 -0.00640 1.12462 D31 -0.96833 -0.00045 0.02063 -0.03785 -0.01723 -0.98556 D32 -3.02363 0.00016 0.00867 -0.00807 0.00061 -3.02303 D33 -3.06049 0.00025 0.01419 -0.01776 -0.00357 -3.06406 D34 1.12334 -0.00044 0.01853 -0.03293 -0.01440 1.10894 D35 -0.93196 0.00017 0.00657 -0.00314 0.00343 -0.92853 D36 -0.97801 0.00036 0.01420 -0.01670 -0.00250 -0.98051 D37 -3.07737 -0.00033 0.01854 -0.03187 -0.01333 -3.09070 D38 1.15052 0.00028 0.00658 -0.00208 0.00451 1.15503 D39 -0.02518 -0.00059 -0.06218 -0.02380 -0.08599 -0.11117 D40 -3.10127 -0.00081 -0.06270 -0.03338 -0.09610 3.08582 D41 2.00792 -0.00051 -0.06558 -0.01301 -0.07859 1.92933 D42 -1.06817 -0.00073 -0.06610 -0.02260 -0.08870 -1.15687 D43 -2.15996 -0.00040 -0.05137 -0.04520 -0.09656 -2.25653 D44 1.04713 -0.00062 -0.05189 -0.05478 -0.10667 0.94046 D45 0.12205 -0.00034 -0.00381 -0.00110 -0.00491 0.11714 D46 -3.00910 -0.00029 0.00523 -0.01883 -0.01360 -3.02269 D47 -1.93498 0.00018 -0.00053 -0.00595 -0.00645 -1.94143 D48 1.21706 0.00023 0.00851 -0.02368 -0.01514 1.20192 D49 2.24833 -0.00030 -0.01129 0.01577 0.00444 2.25277 D50 -0.88282 -0.00025 -0.00225 -0.00196 -0.00425 -0.88706 D51 -3.10525 0.00002 0.00279 -0.00789 -0.00512 -3.11037 D52 -0.03885 -0.00008 -0.01127 0.01984 0.00855 -0.03030 D53 -0.02748 0.00024 0.00324 0.00157 0.00478 -0.02270 D54 3.03892 0.00014 -0.01082 0.02929 0.01846 3.05737 D55 0.06532 -0.00046 0.00032 -0.01192 -0.01162 0.05369 D56 -3.12498 0.00009 -0.00014 0.00387 0.00370 -3.12128 D57 -3.01146 -0.00072 -0.00013 -0.02165 -0.02178 -3.03324 D58 0.08143 -0.00018 -0.00060 -0.00585 -0.00646 0.07497 D59 -3.14091 -0.00002 0.00542 -0.01335 -0.00794 3.13434 D60 -0.06393 -0.00008 -0.00375 0.00460 0.00083 -0.06310 D61 0.07323 0.00004 0.01876 -0.03979 -0.02103 0.05219 D62 -3.13298 -0.00001 0.00959 -0.02183 -0.01227 3.13793 D63 -3.10815 -0.00013 -0.00873 0.01422 0.00548 -3.10267 D64 0.10677 -0.00002 0.00066 -0.00208 -0.00143 0.10534 D65 0.09885 -0.00007 0.00044 -0.00371 -0.00328 0.09557 D66 -2.96941 0.00004 0.00982 -0.02002 -0.01019 -2.97960 D67 -0.04393 0.00012 0.00261 -0.00131 0.00130 -0.04263 D68 3.02089 0.00000 -0.00722 0.01574 0.00852 3.02941 D69 3.04600 0.00056 -0.00313 0.02255 0.01940 3.06541 D70 -0.04567 -0.00000 -0.00266 0.00637 0.00370 -0.04197 D71 0.07689 0.00001 -0.00061 0.00178 0.00116 0.07805 D72 -3.12155 0.00001 0.00671 -0.01368 -0.00698 -3.12853 D73 -3.07495 -0.00003 -0.00945 0.01913 0.00968 -3.06527 D74 0.00979 -0.00003 -0.00214 0.00366 0.00153 0.01133 D75 0.00524 0.00015 0.00863 -0.01267 -0.00404 0.00120 D76 3.13563 0.00009 0.00512 -0.00773 -0.00262 3.13301 D77 -3.12035 0.00002 0.00356 -0.00683 -0.00327 -3.12363 D78 0.01004 -0.00004 0.00004 -0.00189 -0.00185 0.00819 D79 -3.04688 -0.00004 -0.00069 -0.00052 -0.00122 -3.04810 D80 0.09380 -0.00004 -0.00070 -0.00037 -0.00107 0.09274 D81 0.10643 0.00002 0.00297 -0.00565 -0.00268 0.10375 D82 -3.03606 0.00002 0.00296 -0.00549 -0.00253 -3.03859 D83 -3.13822 0.00000 0.00047 -0.00101 -0.00053 -3.13876 D84 0.01213 -0.00000 0.00143 -0.00317 -0.00175 0.01038 D85 0.00427 -0.00000 0.00048 -0.00116 -0.00068 0.00359 D86 -3.12856 -0.00001 0.00143 -0.00333 -0.00190 -3.13046 D87 3.13864 -0.00000 -0.00085 0.00173 0.00088 3.13953 D88 -0.00225 -0.00000 -0.00101 0.00217 0.00116 -0.00110 D89 -0.00383 0.00000 -0.00085 0.00188 0.00103 -0.00280 D90 3.13846 0.00000 -0.00102 0.00231 0.00130 3.13976 D91 -0.00164 0.00000 0.00020 -0.00034 -0.00014 -0.00178 D92 -3.14010 0.00000 0.00036 -0.00075 -0.00039 -3.14050 D93 3.13137 0.00001 -0.00075 0.00182 0.00107 3.13244 D94 -0.00710 0.00000 -0.00059 0.00141 0.00082 -0.00628 D95 -0.00149 0.00000 -0.00052 0.00115 0.00063 -0.00086 D96 3.14159 0.00000 -0.00016 0.00038 0.00022 -3.14137 D97 3.13699 0.00000 -0.00067 0.00154 0.00088 3.13787 D98 -0.00311 0.00000 -0.00031 0.00077 0.00046 -0.00265 D99 0.00193 -0.00000 0.00015 -0.00044 -0.00029 0.00164 D100 -3.14058 -0.00000 0.00041 -0.00092 -0.00050 -3.14109 D101 -3.14116 -0.00000 -0.00021 0.00034 0.00012 -3.14104 D102 -0.00048 -0.00000 0.00005 -0.00014 -0.00009 -0.00057 D103 0.00076 0.00000 0.00054 -0.00109 -0.00055 0.00021 D104 -3.14154 0.00000 0.00071 -0.00153 -0.00082 3.14083 D105 -3.13991 -0.00000 0.00028 -0.00062 -0.00034 -3.14024 D106 0.00098 -0.00000 0.00045 -0.00105 -0.00061 0.00037 Item Value Threshold Converged? Maximum Force 0.001180 0.000002 NO RMS Force 0.000324 0.000001 NO Maximum Displacement 0.368805 0.000006 NO RMS Displacement 0.059650 0.000004 NO Predicted change in Energy=-2.484440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.165444 5.332766 7.729904 2 9 0 -0.213894 7.473240 1.323279 3 9 0 2.827842 10.160039 4.957231 4 8 0 2.698350 5.910097 5.017227 5 1 0 1.756209 5.722302 4.990371 6 7 0 5.168813 6.063749 1.635912 7 7 0 4.919691 8.124579 2.526187 8 7 0 4.739073 7.174302 3.472146 9 7 0 1.863218 7.711063 8.743313 10 7 0 -0.064267 9.182044 15.949825 11 6 0 5.175507 7.410490 1.444921 12 6 0 4.887280 5.953773 2.922233 13 6 0 4.396054 7.528406 4.827000 14 6 0 2.895186 7.301857 5.131032 15 6 0 2.003284 8.103860 4.115649 16 6 0 1.250275 7.420996 3.156591 17 6 0 0.497629 8.146761 2.244113 18 6 0 0.413438 9.543041 2.305026 19 6 0 1.197230 10.187115 3.234301 20 6 0 1.993159 9.499972 4.104369 21 6 0 2.538765 7.820458 6.464451 22 6 0 2.177935 7.102454 7.593041 23 6 0 1.747730 5.490351 9.362150 24 6 0 1.629030 6.832990 9.733347 25 6 0 1.268418 7.317271 11.075805 26 6 0 1.125623 6.437595 12.158283 27 6 0 0.782372 6.912931 13.413325 28 6 0 0.577901 8.287155 13.603247 29 6 0 0.721019 9.176691 12.528667 30 6 0 1.063525 8.690156 11.278352 31 6 0 0.223843 8.781282 14.897072 32 1 0 5.378659 7.876580 0.491002 33 1 0 4.783025 5.042956 3.491886 34 1 0 1.278145 6.342644 3.065875 35 1 0 -0.304479 10.056619 1.668828 36 1 0 2.555139 8.897793 6.593082 37 1 0 1.594134 4.611463 9.971467 38 1 0 1.287888 5.373465 12.033316 39 1 0 0.674449 6.228443 14.246309 40 1 0 0.562812 10.238301 12.678600 41 1 0 1.176046 9.368289 10.441003 42 1 0 4.650404 8.575860 4.970859 43 1 0 4.973095 6.913802 5.520401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.161545 0.000000 3 F 5.606162 5.447629 0.000000 4 O 2.824166 4.956797 4.252338 0.000000 5 H 2.797187 4.516044 4.565414 0.961050 0.000000 6 N 6.833103 5.572965 5.769826 4.190476 4.797379 7 N 6.516038 5.312713 3.798540 4.005442 4.674479 8 N 5.305028 5.407298 3.843554 2.854828 3.648395 9 N 2.602813 7.708947 4.611117 4.221923 4.248670 10 N 9.346425 14.726787 11.408676 11.741353 11.635875 11 C 7.271755 5.391139 5.040623 4.598789 5.206898 12 C 5.559472 5.557644 5.106386 3.030235 3.759571 13 C 4.268877 5.790572 3.066226 2.353149 3.202731 14 C 3.341254 4.918814 2.864254 1.410210 1.952446 15 C 4.557202 3.620897 2.369816 2.471550 2.549118 16 C 5.110130 2.346818 3.637772 2.800305 2.550348 17 C 6.387024 1.344556 4.104168 4.187601 3.873494 18 C 7.086977 2.375174 3.639262 5.076922 4.859234 19 C 6.686747 3.606715 2.372366 4.870839 4.830195 20 C 5.526282 4.088176 1.363730 3.770651 3.887407 21 C 2.815910 5.842033 2.798021 2.401958 2.680963 22 C 1.775016 6.720733 4.088851 2.885717 2.975998 23 C 1.692201 8.509011 6.509680 4.467462 4.377936 24 C 2.559726 8.633397 5.942868 4.923105 4.872948 25 C 3.992239 9.865766 6.924600 6.382101 6.309863 26 C 4.681070 10.966503 8.283072 7.331193 7.231061 27 C 6.058968 12.143958 9.286182 8.670127 8.562250 28 C 6.763496 12.332357 9.128172 9.157863 9.063582 29 C 6.315873 11.372622 7.920373 8.426280 8.356454 30 C 5.007772 10.110202 6.725321 7.042945 6.987609 31 C 8.187208 13.643696 10.367363 10.581976 10.480851 32 H 8.318500 5.668511 5.627438 5.615855 6.165013 33 H 4.989640 5.964758 5.670495 2.724788 3.445081 34 H 4.853897 2.557551 4.533354 2.451909 2.077752 35 H 8.071676 2.607960 4.542657 6.117386 5.836555 36 H 3.762133 6.121089 2.084140 3.380852 3.645643 37 H 2.423073 9.287083 7.579663 5.239297 5.106032 38 H 4.392166 11.016774 8.680653 7.176551 7.067114 39 H 6.744541 13.013200 10.314141 9.453754 9.332672 40 H 7.149985 11.712905 8.047112 9.054860 8.995960 41 H 4.961291 9.415734 5.781613 6.610132 6.583251 42 H 4.930011 6.179159 2.414859 3.304385 4.064423 43 H 3.906978 6.695794 3.931580 2.536745 3.471161 6 7 8 9 10 6 N 0.000000 7 N 2.258688 0.000000 8 N 2.188551 1.352955 0.000000 9 N 8.009728 6.940149 6.028587 0.000000 10 N 15.556252 14.357998 13.520192 7.603473 0.000000 11 C 1.360233 1.320796 2.087079 8.020482 15.523719 12 C 1.321354 2.206876 1.346870 6.791022 14.305862 13 C 3.595193 2.433794 1.441763 4.667562 12.097364 14 C 4.349500 3.400104 2.483564 3.779019 11.372764 15 C 4.509071 3.321483 2.960188 4.646416 12.061715 16 C 4.416959 3.789070 3.511715 5.627726 12.980606 17 C 5.150612 4.431105 4.521458 6.655394 13.756238 18 C 5.930159 4.729404 5.067959 6.849054 13.657930 19 C 5.943943 4.314185 4.655992 6.076478 12.817414 20 C 5.290150 3.598188 3.653559 4.973619 12.027007 21 C 5.772172 4.612073 3.769982 2.379400 9.929854 22 C 6.746232 5.851066 4.852460 1.338872 8.898764 23 C 8.469199 7.983162 6.817328 2.308215 7.765912 24 C 8.870752 8.027440 6.999393 1.343883 6.857836 25 C 10.290577 9.331640 8.359517 2.439135 5.386047 26 C 11.278627 10.488952 9.436564 3.718573 4.829455 27 C 12.596405 11.709623 10.702843 4.859450 3.507064 28 C 13.009117 11.898690 11.008770 5.059929 2.592225 29 C 12.170677 10.898871 10.108160 4.216822 3.510132 30 C 10.804076 9.580724 8.760384 2.832765 4.830789 31 C 14.411664 13.248435 12.389456 6.457683 1.162715 32 H 2.154347 2.100984 3.128815 8.971419 16.440951 33 H 2.153019 3.232282 2.131890 6.574310 13.993874 34 H 4.154501 4.089916 3.582560 5.869257 13.261238 35 H 6.775029 5.635583 6.082526 7.762016 14.309768 36 H 6.279859 4.767452 4.180937 2.551583 9.720634 37 H 9.185257 8.878824 7.661591 3.344890 7.705924 38 H 11.119536 10.542491 9.404644 4.076701 5.627845 39 H 13.388373 12.608674 11.554151 5.821881 3.488758 40 H 12.672138 11.248186 10.563524 4.854325 3.494256 41 H 10.217230 8.843416 8.128574 2.469971 5.649795 42 H 4.207293 2.500518 2.053867 4.769454 11.963832 43 H 3.981224 3.230193 2.077974 4.549079 11.802238 11 12 13 14 15 11 C 0.000000 12 C 2.094648 0.000000 13 C 3.472737 2.519703 0.000000 14 C 4.335790 3.265663 1.548020 0.000000 15 C 4.204349 3.790059 2.561741 1.571528 0.000000 16 C 4.282216 3.928800 3.563387 2.572614 1.397540 17 C 4.802432 4.953592 4.717138 3.846614 2.402392 18 C 5.288182 5.768800 5.126435 4.378160 2.806637 19 C 5.170901 5.624503 4.453975 3.847773 2.401343 20 C 4.643914 4.727463 3.191109 2.588320 1.396194 21 C 5.684731 4.641911 2.493204 1.474446 2.425680 22 C 6.846875 5.520549 3.571061 2.572101 3.622923 23 C 8.838501 7.179419 5.633371 4.743476 5.866984 24 C 9.033770 7.601347 5.675585 4.796279 5.771802 25 C 10.393650 9.024191 6.991013 6.163355 7.042905 26 C 11.494529 9.984425 8.101438 7.297983 8.260186 27 C 12.758914 11.306337 9.336086 8.556380 9.452815 28 C 13.028101 11.751573 9.600860 8.838499 9.595824 29 C 12.075237 10.955752 8.691284 7.935176 8.577531 30 C 10.735097 9.588202 7.353595 6.562919 7.247841 31 C 14.399945 13.158237 10.971937 10.232317 10.948259 32 H 1.080959 3.138396 4.459553 5.294131 4.958113 33 H 3.154255 1.079334 2.847759 3.369476 4.181528 34 H 4.353989 3.632865 3.772128 2.792809 2.174796 35 H 6.089531 6.734889 6.201687 5.460167 3.889213 36 H 5.965062 5.251787 2.895382 2.190945 2.659426 37 H 9.662442 7.895461 6.544071 5.688653 6.830435 38 H 11.461988 9.813471 8.138518 7.344633 8.405730 39 H 13.621024 12.085449 10.210957 9.443102 10.388130 40 H 12.468721 11.499777 9.147945 8.427838 8.941751 41 H 10.037836 9.053401 6.728347 5.951586 6.503322 42 H 3.750474 3.335913 1.087451 2.174749 2.821597 43 H 4.110621 2.771190 1.091567 2.149396 3.494187 16 17 18 19 20 16 C 0.000000 17 C 1.387742 0.000000 18 C 2.434858 1.400142 0.000000 19 C 2.767718 2.373385 1.375759 0.000000 20 C 2.402561 2.743783 2.394787 1.364802 0.000000 21 C 3.572354 4.699358 4.978466 4.223109 2.947616 22 C 4.543579 5.703073 6.085476 5.429138 4.237107 23 C 6.517960 7.699722 8.246673 7.740360 6.616763 24 C 6.613843 7.687307 8.000124 7.326268 6.239453 25 C 7.919914 8.903986 9.089092 8.350465 7.341005 26 C 9.056107 10.080000 10.355562 9.679952 8.660040 27 C 10.279964 11.240762 11.421379 10.700697 9.737323 28 C 10.504044 11.360286 11.368997 10.559757 9.680009 29 C 9.549784 10.338410 10.234825 9.361249 8.525940 30 C 8.222448 9.068242 9.037179 8.183247 7.279152 31 C 11.863508 12.671817 12.616490 11.787454 10.960357 32 H 4.935228 5.193347 5.542671 5.508957 5.210896 33 H 4.271747 5.436466 6.383784 6.275878 5.293721 34 H 1.082520 2.130572 3.401345 3.849009 3.399770 35 H 3.402529 2.149858 1.088079 2.173216 3.394239 36 H 3.961448 4.869387 4.836388 3.845475 2.621476 37 H 7.379313 8.568119 9.191780 8.754133 7.647195 38 H 9.109888 10.205106 10.620247 10.030061 8.966252 39 H 11.168509 12.155818 12.395520 11.713612 10.737823 40 H 9.953816 10.642242 10.397919 9.465722 8.724016 41 H 7.540565 8.315131 8.173508 7.253102 6.390458 42 H 4.023203 4.986463 5.098430 4.187623 2.943764 43 H 4.438945 5.681905 6.167820 5.495269 4.192069 21 22 23 24 25 21 C 0.000000 22 C 1.385440 0.000000 23 C 3.801551 2.431809 0.000000 24 C 3.533891 2.225941 1.398054 0.000000 25 C 4.809528 3.605969 2.550292 1.471993 0.000000 26 C 6.027354 4.731895 3.017059 2.508001 1.402133 27 C 7.224636 5.988257 4.400872 3.776965 2.421514 28 C 7.417898 6.331367 5.213206 4.265630 2.793824 29 C 6.474433 5.548465 4.966897 3.759153 2.422374 30 C 5.109438 4.164640 3.791928 2.481109 1.402790 31 C 8.797223 7.745050 6.617237 5.695125 4.223334 32 H 6.614397 7.828337 9.878006 10.028446 11.368596 33 H 4.646220 5.277073 6.623682 7.218569 8.662609 34 H 3.914513 4.677838 6.371027 6.694680 8.069013 35 H 6.006867 7.070062 9.178756 8.897568 9.923168 36 H 1.085111 2.089365 4.464337 3.870704 4.924277 37 H 4.846559 3.493246 1.080419 2.234525 2.940586 38 H 6.210051 4.847435 2.712978 2.745260 2.166931 39 H 8.158891 6.876797 5.054871 4.652261 3.404474 40 H 6.954567 6.189109 5.911505 4.626821 3.405767 41 H 4.479481 3.774742 4.065605 2.670901 2.148995 42 H 2.694526 3.893567 6.101583 5.903184 7.091702 43 H 2.763913 3.484874 5.214233 5.379425 6.689539 26 27 28 29 30 26 C 0.000000 27 C 1.385243 0.000000 28 C 2.410144 1.402273 0.000000 29 C 2.793481 2.431253 1.402312 0.000000 30 C 2.419125 2.792075 2.409020 1.384671 0.000000 31 C 3.715783 2.450346 1.429511 2.452116 3.715979 32 H 12.501377 13.749215 13.969496 12.972636 11.646854 33 H 9.509365 10.859879 11.421362 10.735505 9.368340 34 H 9.094182 10.375006 10.738141 9.893768 8.544101 35 H 11.187993 12.206442 12.097106 10.943584 9.802123 36 H 6.250404 7.321072 7.309224 6.218758 4.921359 37 H 2.887286 4.219253 5.266238 5.304989 4.315696 38 H 1.083660 2.128363 3.385019 3.877015 3.408922 39 H 2.146429 1.083528 2.158969 3.412423 3.875588 40 H 3.877222 3.412640 2.159206 1.083755 2.146662 41 H 3.397139 3.875365 3.395057 2.145250 1.083364 42 H 8.285850 9.434100 9.549176 8.539410 7.256944 43 H 7.687085 8.936465 9.302485 8.503917 7.182908 31 32 33 34 35 31 C 0.000000 32 H 15.327278 0.000000 33 H 12.838983 4.170073 0.000000 34 H 12.125829 5.079090 3.762295 0.000000 35 H 13.300077 6.199831 7.371774 4.272008 0.000000 36 H 8.625819 6.800774 5.425925 4.538799 5.811073 37 H 6.597474 10.717409 7.234652 7.126292 10.108822 38 H 4.576735 12.499001 9.234785 9.019668 11.484345 39 H 2.672738 14.630599 11.573391 11.197303 13.183560 40 H 2.675710 13.315692 11.366508 10.396745 11.045374 41 H 4.594324 10.903654 8.944776 7.972294 8.922826 42 H 10.870434 4.592218 3.832278 4.470834 6.135710 43 H 10.675431 5.136758 2.766056 4.472536 7.250152 36 37 38 39 40 36 H 0.000000 37 H 5.541628 0.000000 38 H 6.604768 2.219381 0.000000 39 H 8.320715 4.662050 2.450435 0.000000 40 H 6.542159 6.328783 4.960721 4.306871 0.000000 41 H 4.114579 4.798192 4.301928 4.958889 2.477865 42 H 2.669342 7.075543 8.452228 10.361108 8.881519 43 H 3.306566 6.044017 7.640122 9.751387 9.041166 41 42 43 41 H 0.000000 42 H 6.528521 0.000000 43 H 6.682395 1.780045 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3177635 0.0584195 0.0550959 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.7300707761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.001127 0.008683 -0.004328 Rot= 1.000000 -0.000337 0.000176 -0.000081 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37637292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 924 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2614 1234. Error on total polarization charges = 0.00490 SCF Done: E(RAPF) = -1753.52997115 A.U. after 15 cycles NFock= 15 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 0.000870478 -0.000330827 -0.001792650 2 9 0.000006831 0.000860007 0.001102525 3 9 0.001941362 0.002088384 -0.001790330 4 8 0.005640910 0.001390629 0.000766487 5 1 -0.005743655 -0.000015650 -0.000387003 6 7 0.000065610 -0.002002017 0.000575937 7 7 -0.000221360 0.002960384 0.001232686 8 7 0.000777520 0.002304361 -0.001053191 9 7 -0.000347564 -0.001030873 0.000905274 10 7 0.000129364 -0.000180590 -0.000473568 11 6 -0.001276882 -0.003098952 0.005330572 12 6 0.001199929 0.000771827 -0.004503329 13 6 -0.000961668 -0.000406502 -0.002497219 14 6 -0.000917532 0.001913074 -0.000169654 15 6 0.000196421 0.000559136 0.000366736 16 6 -0.000293363 0.000259581 0.000602716 17 6 -0.000065088 0.000415626 -0.001629940 18 6 0.000998906 -0.001112321 0.000023965 19 6 -0.000776843 -0.001038779 -0.000154598 20 6 -0.000730156 -0.001005706 -0.000330495 21 6 -0.000396554 -0.001944384 0.002547296 22 6 0.000688043 0.000568521 -0.000997189 23 6 -0.000911215 0.000852406 0.000891866 24 6 0.000211425 0.000033128 0.000429839 25 6 0.000164336 -0.000293273 -0.000369687 26 6 -0.000181027 0.001592709 -0.000288753 27 6 0.000054699 0.001272135 -0.000843344 28 6 -0.000186007 0.000162488 0.000692208 29 6 0.000107324 -0.001753459 0.000291089 30 6 0.000208127 -0.001067330 -0.000221931 31 6 -0.000295822 0.000365333 0.001148954 32 1 -0.000006445 0.000027650 -0.000158324 33 1 -0.000045388 -0.000864466 -0.000279697 34 1 0.000334043 -0.000651302 -0.000106529 35 1 -0.000343823 0.000168427 -0.000225687 36 1 -0.000554383 -0.001290679 0.000359965 37 1 -0.000244993 -0.000307598 0.000552246 38 1 0.000218145 -0.000811619 -0.000341942 39 1 -0.000163817 -0.000083281 0.000808230 40 1 -0.000165153 0.000514230 0.000446867 41 1 0.000196465 0.000057619 -0.000751099 42 1 0.000003058 0.000887716 -0.000305474 43 1 0.000815741 -0.000735765 0.000596174 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743655 RMS 0.001328908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005683197 RMS 0.001223101 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= 5.82D-04 DEPred=-2.48D-04 R=-2.34D+00 Trust test=-2.34D+00 RLast= 2.41D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00922 0.01109 0.01138 0.01177 Eigenvalues --- 0.01435 0.01533 0.01545 0.01577 0.01688 Eigenvalues --- 0.01689 0.01700 0.01784 0.01821 0.01943 Eigenvalues --- 0.02028 0.02066 0.02067 0.02103 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02172 0.02189 Eigenvalues --- 0.02203 0.02206 0.02214 0.02240 0.02255 Eigenvalues --- 0.02266 0.02312 0.02448 0.02451 0.02509 Eigenvalues --- 0.02546 0.03248 0.04351 0.05514 0.06649 Eigenvalues --- 0.06808 0.07640 0.09418 0.12744 0.14524 Eigenvalues --- 0.15974 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16071 Eigenvalues --- 0.16749 0.18182 0.19946 0.22003 0.22101 Eigenvalues --- 0.22188 0.22974 0.23458 0.23596 0.23664 Eigenvalues --- 0.23744 0.24114 0.24635 0.24962 0.24977 Eigenvalues --- 0.24985 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.25861 0.26111 0.27464 0.27924 0.30481 Eigenvalues --- 0.34286 0.34404 0.34953 0.34961 0.35258 Eigenvalues --- 0.35301 0.35354 0.35371 0.35439 0.35520 Eigenvalues --- 0.35522 0.35767 0.35784 0.35864 0.36040 Eigenvalues --- 0.39626 0.40973 0.41578 0.42340 0.42425 Eigenvalues --- 0.42819 0.43922 0.44387 0.45354 0.45446 Eigenvalues --- 0.45979 0.46571 0.46599 0.46811 0.47612 Eigenvalues --- 0.48167 0.48813 0.51497 0.51576 0.51956 Eigenvalues --- 0.53804 0.53922 0.54566 0.55830 0.56934 Eigenvalues --- 0.59352 0.62684 1.26269 RFO step: Lambda=-1.24095844D-04 EMin= 2.31200275D-03 Quartic linear search produced a step of -0.75526. Iteration 1 RMS(Cart)= 0.04651336 RMS(Int)= 0.00094162 Iteration 2 RMS(Cart)= 0.00151873 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35429 0.00028 0.00416 -0.00172 0.00244 3.35674 R2 3.19780 0.00195 0.00772 -0.00106 0.00665 3.20445 R3 2.54084 -0.00119 -0.00413 0.00093 -0.00320 2.53764 R4 2.57708 0.00108 -0.00542 0.00255 -0.00288 2.57420 R5 1.81612 0.00564 0.00837 0.00044 0.00881 1.82493 R6 2.66491 -0.00137 0.00342 -0.00292 0.00050 2.66541 R7 2.57047 -0.00053 -0.00070 -0.00025 -0.00095 2.56952 R8 2.49700 -0.00396 -0.00416 -0.00105 -0.00521 2.49179 R9 2.55671 -0.00239 -0.00011 -0.00179 -0.00190 2.55481 R10 2.49594 -0.00013 -0.00078 0.00020 -0.00058 2.49536 R11 2.54522 0.00245 0.00341 0.00053 0.00394 2.54915 R12 2.72454 -0.00098 -0.00268 0.00019 -0.00249 2.72205 R13 2.53010 0.00069 -0.00169 0.00114 -0.00055 2.52955 R14 2.53957 -0.00007 0.00173 -0.00074 0.00099 2.54056 R15 2.19721 -0.00052 -0.00034 -0.00002 -0.00036 2.19685 R16 2.04272 0.00015 0.00084 -0.00024 0.00060 2.04332 R17 2.03965 0.00059 0.00149 -0.00000 0.00149 2.04113 R18 2.92533 0.00053 -0.00066 0.00147 0.00081 2.92614 R19 2.05498 0.00082 0.00154 -0.00034 0.00120 2.05618 R20 2.06276 0.00122 0.00267 0.00035 0.00302 2.06578 R21 2.96976 0.00094 -0.00032 0.00130 0.00098 2.97074 R22 2.78630 0.00156 0.00114 0.00017 0.00131 2.78761 R23 2.64097 0.00060 0.00098 0.00051 0.00150 2.64247 R24 2.63842 0.00101 0.00000 0.00059 0.00059 2.63902 R25 2.62245 0.00013 0.00058 -0.00030 0.00029 2.62274 R26 2.04567 0.00067 0.00128 0.00002 0.00130 2.04697 R27 2.64588 -0.00188 -0.00006 -0.00176 -0.00182 2.64407 R28 2.59981 -0.00076 -0.00540 0.00153 -0.00388 2.59593 R29 2.05617 0.00044 0.00069 0.00019 0.00088 2.05705 R30 2.57910 0.00017 -0.00212 0.00091 -0.00121 2.57789 R31 2.61810 0.00020 0.00195 -0.00063 0.00133 2.61943 R32 2.05056 -0.00125 -0.00037 -0.00043 -0.00080 2.04976 R33 2.64194 -0.00041 -0.00370 0.00114 -0.00256 2.63938 R34 2.04170 0.00060 0.00116 0.00018 0.00134 2.04304 R35 2.78166 -0.00000 -0.00016 0.00007 -0.00009 2.78158 R36 2.64965 -0.00045 -0.00067 -0.00012 -0.00079 2.64886 R37 2.65089 -0.00096 -0.00078 -0.00057 -0.00135 2.64954 R38 2.61773 0.00097 0.00054 0.00063 0.00117 2.61890 R39 2.04782 0.00087 0.00202 0.00014 0.00217 2.04999 R40 2.64991 -0.00074 -0.00056 -0.00046 -0.00102 2.64889 R41 2.04757 0.00069 0.00157 0.00013 0.00170 2.04927 R42 2.64999 -0.00043 -0.00050 -0.00020 -0.00069 2.64929 R43 2.70138 0.00072 0.00062 0.00047 0.00109 2.70248 R44 2.61665 0.00114 0.00092 0.00062 0.00154 2.61819 R45 2.04800 0.00059 0.00148 0.00005 0.00153 2.04953 R46 2.04726 0.00064 0.00121 0.00022 0.00143 2.04870 A1 1.55406 0.00002 -0.00105 0.00050 -0.00057 1.55349 A2 1.90915 -0.00197 -0.01063 0.00007 -0.01055 1.89860 A3 1.79275 -0.00241 -0.00299 -0.00394 -0.00693 1.78582 A4 1.79107 -0.00332 -0.00363 -0.00442 -0.00806 1.78302 A5 1.91381 0.00099 -0.00021 0.00212 0.00191 1.91572 A6 2.11331 -0.00162 -0.00362 -0.00121 -0.00483 2.10848 A7 2.25547 0.00063 0.00373 -0.00084 0.00290 2.25837 A8 1.95722 0.00094 0.00228 0.00034 0.00261 1.95982 A9 2.00357 0.00387 0.00507 0.00521 0.01028 2.01385 A10 2.15524 -0.00197 -0.00311 -0.00245 -0.00557 2.14968 A11 2.12435 -0.00189 -0.00196 -0.00277 -0.00473 2.11962 A12 1.92355 0.00087 0.00176 0.00103 0.00279 1.92635 A13 2.22007 -0.00113 -0.00326 -0.00136 -0.00461 2.21545 A14 2.13957 0.00026 0.00149 0.00032 0.00182 2.14138 A15 1.95982 0.00166 0.00438 0.00060 0.00499 1.96481 A16 1.88099 -0.00076 -0.00356 -0.00094 -0.00449 1.87649 A17 1.91016 -0.00052 0.00074 -0.00109 -0.00035 1.90980 A18 1.91958 -0.00057 -0.00075 -0.00024 -0.00099 1.91859 A19 1.88113 -0.00016 -0.00102 0.00111 0.00009 1.88121 A20 1.91204 0.00034 0.00018 0.00057 0.00075 1.91279 A21 1.83787 0.00187 -0.00129 -0.00065 -0.00192 1.83595 A22 1.95228 -0.00153 -0.00600 -0.00066 -0.00664 1.94564 A23 1.96748 -0.00305 -0.00741 -0.00614 -0.01353 1.95395 A24 1.92695 -0.00191 -0.00047 0.00307 0.00257 1.92952 A25 1.93961 0.00049 0.00797 0.00140 0.00933 1.94894 A26 1.84172 0.00396 0.00711 0.00310 0.01018 1.85190 A27 2.09420 -0.00467 -0.00222 -0.00249 -0.00471 2.08949 A28 2.11723 0.00568 0.00018 0.00464 0.00483 2.12205 A29 2.07047 -0.00104 0.00164 -0.00212 -0.00047 2.07000 A30 2.08049 0.00102 0.00361 0.00024 0.00387 2.08436 A31 2.12984 -0.00066 -0.00096 0.00072 -0.00024 2.12960 A32 2.07126 -0.00035 -0.00323 -0.00084 -0.00407 2.06719 A33 2.06615 0.00055 0.00263 -0.00015 0.00247 2.06862 A34 2.09153 -0.00031 -0.00006 -0.00057 -0.00064 2.09089 A35 2.12415 -0.00026 -0.00292 0.00052 -0.00240 2.12175 A36 2.05104 -0.00017 -0.00641 0.00205 -0.00436 2.04669 A37 2.07709 0.00005 0.00339 -0.00133 0.00206 2.07915 A38 2.15301 0.00012 0.00267 -0.00077 0.00190 2.15491 A39 2.12604 0.00138 0.01561 -0.00430 0.01130 2.13735 A40 2.06519 0.00280 0.00600 0.00046 0.00645 2.07163 A41 2.10824 -0.00190 0.00555 -0.00432 0.00122 2.10946 A42 2.10927 -0.00096 -0.01198 0.00372 -0.00828 2.10099 A43 2.23619 -0.00249 -0.00126 -0.00357 -0.00484 2.23135 A44 2.04066 0.00190 0.00273 0.00147 0.00420 2.04486 A45 2.00634 0.00059 -0.00151 0.00210 0.00059 2.00693 A46 1.96634 -0.00065 -0.00120 -0.00018 -0.00140 1.96494 A47 2.19117 -0.00070 -0.00071 -0.00155 -0.00226 2.18891 A48 2.12410 0.00136 0.00220 0.00185 0.00405 2.12814 A49 1.94603 -0.00005 -0.00041 0.00018 -0.00025 1.94578 A50 2.09823 0.00034 0.00188 -0.00001 0.00186 2.10010 A51 2.23880 -0.00029 -0.00146 -0.00006 -0.00152 2.23728 A52 2.00104 -0.00026 0.00039 -0.00076 -0.00039 2.00065 A53 2.09393 -0.00030 -0.00241 0.00064 -0.00176 2.09217 A54 2.18818 0.00056 0.00202 0.00008 0.00210 2.19027 A55 2.12072 0.00110 0.00300 0.00057 0.00357 2.12430 A56 2.08225 -0.00041 -0.00060 -0.00038 -0.00097 2.08128 A57 2.08021 -0.00070 -0.00241 -0.00019 -0.00260 2.07760 A58 2.10530 0.00044 0.00152 0.00010 0.00163 2.10693 A59 2.10807 -0.00048 -0.00223 -0.00010 -0.00233 2.10574 A60 2.06979 0.00005 0.00070 -0.00000 0.00070 2.07049 A61 2.08877 0.00049 0.00175 0.00010 0.00185 2.09061 A62 2.09951 0.00022 0.00115 0.00030 0.00145 2.10096 A63 2.09490 -0.00072 -0.00290 -0.00040 -0.00330 2.09161 A64 2.09784 -0.00114 -0.00397 -0.00026 -0.00423 2.09361 A65 2.09145 0.00048 0.00162 0.00016 0.00178 2.09323 A66 2.09390 0.00066 0.00235 0.00010 0.00245 2.09635 A67 2.08782 0.00079 0.00287 0.00018 0.00305 2.09087 A68 2.09493 -0.00078 -0.00322 -0.00033 -0.00356 2.09137 A69 2.10044 -0.00001 0.00036 0.00015 0.00050 2.10094 A70 2.10643 0.00011 0.00024 0.00007 0.00031 2.10674 A71 2.07812 -0.00051 -0.00244 -0.00021 -0.00265 2.07546 A72 2.09864 0.00040 0.00220 0.00014 0.00235 2.10098 A73 3.14055 0.00000 0.00029 -0.00173 -0.00145 3.13911 A74 3.14141 -0.00000 0.00003 -0.00037 -0.00034 3.14107 D1 -0.01103 0.00026 0.00191 0.00821 0.01011 -0.00091 D2 3.07065 0.00055 0.00767 0.01040 0.01806 3.08871 D3 0.00535 -0.00031 -0.00268 -0.00940 -0.01208 -0.00673 D4 3.13172 -0.00011 -0.00219 -0.00234 -0.00452 3.12719 D5 -2.91194 0.00086 0.00062 -0.00254 -0.00191 -2.91385 D6 -0.81843 -0.00112 -0.00398 0.00040 -0.00360 -0.82203 D7 1.25378 0.00079 -0.00405 -0.00030 -0.00435 1.24943 D8 0.00173 0.00009 0.00024 0.00224 0.00248 0.00421 D9 3.13670 0.00004 0.00024 0.00054 0.00078 3.13748 D10 -0.00432 -0.00004 -0.00050 -0.00093 -0.00143 -0.00575 D11 3.13895 -0.00010 -0.00233 -0.00079 -0.00312 3.13584 D12 -0.00416 0.00007 -0.00042 0.00179 0.00136 -0.00280 D13 -3.11209 0.00003 0.00204 -0.00016 0.00188 -3.11021 D14 0.00150 -0.00009 0.00012 -0.00253 -0.00242 -0.00092 D15 -3.13361 -0.00004 0.00013 -0.00087 -0.00074 -3.13435 D16 0.00561 -0.00001 0.00063 -0.00052 0.00010 0.00571 D17 -3.13758 0.00006 0.00236 -0.00066 0.00170 -3.13588 D18 3.10998 -0.00002 -0.00231 0.00164 -0.00067 3.10931 D19 -0.03321 0.00004 -0.00058 0.00150 0.00093 -0.03228 D20 1.79182 -0.00024 -0.00377 0.00102 -0.00275 1.78907 D21 -0.32496 -0.00005 -0.00317 0.00158 -0.00158 -0.32654 D22 -2.40308 0.00028 -0.00174 0.00206 0.00032 -2.40276 D23 -1.30884 -0.00028 -0.00064 -0.00141 -0.00205 -1.31089 D24 2.85757 -0.00010 -0.00003 -0.00085 -0.00088 2.85668 D25 0.77945 0.00024 0.00139 -0.00037 0.00102 0.78047 D26 0.01374 -0.00012 -0.00053 -0.00456 -0.00510 0.00864 D27 -3.07056 -0.00032 -0.00595 -0.00653 -0.01249 -3.08305 D28 -0.00979 -0.00012 -0.00160 -0.00279 -0.00439 -0.01418 D29 3.14101 -0.00001 -0.00062 0.00100 0.00038 3.14139 D30 1.12462 0.00040 0.00483 0.01079 0.01562 1.14025 D31 -0.98556 0.00214 0.01301 0.01031 0.02333 -0.96224 D32 -3.02303 -0.00185 -0.00046 0.00372 0.00326 -3.01977 D33 -3.06406 0.00014 0.00270 0.00983 0.01253 -3.05153 D34 1.10894 0.00189 0.01088 0.00935 0.02024 1.12917 D35 -0.92853 -0.00211 -0.00259 0.00277 0.00017 -0.92836 D36 -0.98051 0.00013 0.00188 0.01104 0.01293 -0.96758 D37 -3.09070 0.00187 0.01007 0.01056 0.02063 -3.07007 D38 1.15503 -0.00212 -0.00340 0.00397 0.00056 1.15558 D39 -0.11117 0.00069 0.06494 -0.01718 0.04776 -0.06341 D40 3.08582 0.00134 0.07258 -0.01770 0.05488 3.14070 D41 1.92933 0.00085 0.05935 -0.01645 0.04289 1.97222 D42 -1.15687 0.00150 0.06699 -0.01696 0.05002 -1.10685 D43 -2.25653 0.00274 0.07293 -0.01129 0.06164 -2.19488 D44 0.94046 0.00339 0.08056 -0.01181 0.06877 1.00923 D45 0.11714 0.00053 0.00371 -0.00872 -0.00501 0.11213 D46 -3.02269 0.00071 0.01027 -0.00635 0.00392 -3.01877 D47 -1.94143 -0.00016 0.00487 -0.00479 0.00009 -1.94134 D48 1.20192 0.00002 0.01143 -0.00242 0.00902 1.21095 D49 2.25277 -0.00051 -0.00335 -0.01110 -0.01447 2.23830 D50 -0.88706 -0.00033 0.00321 -0.00873 -0.00554 -0.89260 D51 -3.11037 0.00001 0.00387 0.00084 0.00471 -3.10566 D52 -0.03030 0.00017 -0.00646 0.00299 -0.00348 -0.03378 D53 -0.02270 -0.00040 -0.00361 0.00156 -0.00203 -0.02473 D54 3.05737 -0.00025 -0.01394 0.00370 -0.01022 3.04715 D55 0.05369 0.00156 0.00878 0.00372 0.01251 0.06621 D56 -3.12128 -0.00045 -0.00279 -0.00120 -0.00399 -3.12527 D57 -3.03324 0.00232 0.01645 0.00323 0.01970 -3.01354 D58 0.07497 0.00030 0.00488 -0.00169 0.00320 0.07817 D59 3.13434 0.00055 0.00599 0.00374 0.00974 -3.13910 D60 -0.06310 0.00011 -0.00063 -0.00045 -0.00108 -0.06418 D61 0.05219 0.00041 0.01589 0.00162 0.01751 0.06970 D62 3.13793 -0.00003 0.00927 -0.00258 0.00669 -3.13856 D63 -3.10267 -0.00022 -0.00414 -0.00450 -0.00863 -3.11130 D64 0.10534 -0.00027 0.00108 -0.00376 -0.00268 0.10267 D65 0.09557 0.00020 0.00248 -0.00025 0.00222 0.09779 D66 -2.97960 0.00015 0.00770 0.00049 0.00818 -2.97142 D67 -0.04263 -0.00027 -0.00098 0.00006 -0.00091 -0.04354 D68 3.02941 -0.00022 -0.00644 -0.00073 -0.00716 3.02225 D69 3.06541 -0.00201 -0.01466 -0.00408 -0.01871 3.04670 D70 -0.04197 -0.00004 -0.00279 0.00086 -0.00194 -0.04391 D71 0.07805 -0.00009 -0.00088 -0.00054 -0.00142 0.07663 D72 -3.12853 0.00016 0.00527 0.00175 0.00702 -3.12151 D73 -3.06527 -0.00027 -0.00731 -0.00288 -0.01018 -3.07546 D74 0.01133 -0.00002 -0.00116 -0.00058 -0.00174 0.00959 D75 0.00120 0.00032 0.00305 0.00917 0.01222 0.01342 D76 3.13301 0.00019 0.00198 0.00514 0.00711 3.14013 D77 -3.12363 0.00009 0.00247 0.00140 0.00387 -3.11975 D78 0.00819 -0.00003 0.00140 -0.00263 -0.00123 0.00696 D79 -3.04810 -0.00007 0.00092 -0.00325 -0.00234 -3.05044 D80 0.09274 -0.00007 0.00080 -0.00315 -0.00235 0.09039 D81 0.10375 0.00006 0.00202 0.00098 0.00301 0.10676 D82 -3.03859 0.00006 0.00191 0.00108 0.00300 -3.03560 D83 -3.13876 0.00000 0.00040 -0.00007 0.00033 -3.13843 D84 0.01038 0.00002 0.00132 -0.00018 0.00114 0.01152 D85 0.00359 0.00000 0.00052 -0.00018 0.00034 0.00393 D86 -3.13046 0.00002 0.00143 -0.00028 0.00115 -3.12931 D87 3.13953 -0.00002 -0.00067 -0.00010 -0.00076 3.13876 D88 -0.00110 -0.00001 -0.00087 0.00004 -0.00083 -0.00193 D89 -0.00280 -0.00002 -0.00078 0.00001 -0.00077 -0.00357 D90 3.13976 -0.00002 -0.00098 0.00014 -0.00084 3.13892 D91 -0.00178 0.00001 0.00011 0.00017 0.00027 -0.00150 D92 -3.14050 0.00001 0.00030 0.00007 0.00036 -3.14013 D93 3.13244 -0.00001 -0.00081 0.00027 -0.00054 3.13190 D94 -0.00628 -0.00001 -0.00062 0.00017 -0.00045 -0.00673 D95 -0.00086 -0.00001 -0.00048 0.00001 -0.00047 -0.00132 D96 -3.14137 -0.00000 -0.00017 0.00007 -0.00010 -3.14147 D97 3.13787 -0.00001 -0.00066 0.00012 -0.00054 3.13732 D98 -0.00265 -0.00000 -0.00035 0.00017 -0.00018 -0.00282 D99 0.00164 -0.00000 0.00022 -0.00018 0.00004 0.00167 D100 -3.14109 0.00001 0.00038 -0.00001 0.00037 -3.14072 D101 -3.14104 -0.00001 -0.00009 -0.00024 -0.00033 -3.14137 D102 -0.00057 -0.00000 0.00007 -0.00007 -0.00000 -0.00058 D103 0.00021 0.00002 0.00041 0.00017 0.00059 0.00080 D104 3.14083 0.00002 0.00062 0.00003 0.00065 3.14148 D105 -3.14024 0.00001 0.00025 0.00000 0.00026 -3.13999 D106 0.00037 0.00001 0.00046 -0.00014 0.00032 0.00069 Item Value Threshold Converged? Maximum Force 0.005683 0.000002 NO RMS Force 0.001223 0.000001 NO Maximum Displacement 0.281340 0.000006 NO RMS Displacement 0.046684 0.000004 NO Predicted change in Energy=-1.674401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178664 5.348537 7.720852 2 9 0 -0.309589 7.416276 1.429481 3 9 0 2.945384 10.186313 4.808353 4 8 0 2.708667 5.934900 5.043497 5 1 0 1.758735 5.761662 5.028715 6 7 0 5.155838 6.080139 1.618607 7 7 0 4.926607 8.143415 2.525451 8 7 0 4.746749 7.186861 3.463755 9 7 0 1.882997 7.718227 8.755440 10 7 0 -0.092042 9.160607 15.956727 11 6 0 5.167371 7.428275 1.441802 12 6 0 4.882979 5.967239 2.903715 13 6 0 4.415427 7.537793 4.820941 14 6 0 2.914981 7.326855 5.140102 15 6 0 2.017233 8.114109 4.117551 16 6 0 1.214464 7.410117 3.214612 17 6 0 0.457072 8.110390 2.286051 18 6 0 0.417125 9.508980 2.278570 19 6 0 1.249388 10.167020 3.151150 20 6 0 2.053054 9.507687 4.034516 21 6 0 2.564274 7.844935 6.476003 22 6 0 2.201148 7.120633 7.600687 23 6 0 1.735166 5.494128 9.351062 24 6 0 1.632151 6.832895 9.735588 25 6 0 1.265371 7.310503 11.078714 26 6 0 1.101040 6.427903 12.155198 27 6 0 0.751724 6.899781 13.410554 28 6 0 0.561693 8.274224 13.609691 29 6 0 0.726868 9.165884 12.540527 30 6 0 1.075797 8.683629 11.289428 31 6 0 0.201332 8.764671 14.903814 32 1 0 5.366059 7.898189 0.488457 33 1 0 4.775330 5.051567 3.466401 34 1 0 1.210799 6.327736 3.172402 35 1 0 -0.307692 10.014944 1.643301 36 1 0 2.578526 8.921335 6.609077 37 1 0 1.563388 4.611290 9.951005 38 1 0 1.252360 5.361715 12.024246 39 1 0 0.627359 6.212131 14.239804 40 1 0 0.580110 10.229001 12.697128 41 1 0 1.205859 9.364714 10.456043 42 1 0 4.681404 8.583249 4.963102 43 1 0 4.993832 6.915539 5.508878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074482 0.000000 3 F 5.698648 5.448370 0.000000 4 O 2.791586 4.936138 4.264486 0.000000 5 H 2.755833 4.468802 4.586310 0.965713 0.000000 6 N 6.829070 5.629558 5.649890 4.211842 4.823958 7 N 6.508051 5.398855 3.648331 4.017133 4.687696 8 N 5.300695 5.455039 3.748276 2.866491 3.661764 9 N 2.602542 7.652992 4.774894 4.200060 4.210947 10 N 9.355086 14.633212 11.600185 11.719546 11.593087 11 C 7.258384 5.476987 4.886477 4.609512 5.221335 12 C 5.558859 5.588903 5.018216 3.050794 3.784017 13 C 4.266782 5.817434 3.029165 2.351984 3.202472 14 C 3.334093 4.916763 2.878798 1.410474 1.949139 15 C 4.545133 3.623091 2.373331 2.466660 2.535952 16 C 5.048365 2.347225 3.639143 2.784552 2.510897 17 C 6.334727 1.342862 4.106477 4.172043 3.838366 18 C 7.073241 2.372442 3.640147 5.066560 4.837934 19 C 6.705484 3.600160 2.371307 4.860176 4.815793 20 C 5.559081 4.091734 1.362208 3.769971 3.886870 21 C 2.816088 5.823248 2.899716 2.391894 2.661497 22 C 1.776308 6.668957 4.213005 2.864046 2.942376 23 C 1.695722 8.403994 6.642096 4.438141 4.330683 24 C 2.561475 8.549976 6.103084 4.897039 4.828894 25 C 3.994829 9.777494 7.100011 6.356039 6.264568 26 C 4.689321 10.863137 8.455967 7.307790 7.187712 27 C 6.067556 12.039072 9.466325 8.646864 8.518487 28 C 6.771460 12.241434 9.316738 9.135732 9.021033 29 C 6.317367 11.295605 8.108613 8.400728 8.311486 30 C 5.007384 10.037133 6.910699 7.016654 6.942682 31 C 8.196022 13.551268 10.557899 10.560312 10.438446 32 H 8.304682 5.773279 5.454968 5.627133 6.179925 33 H 4.993117 5.966347 5.613836 2.745652 3.470577 34 H 4.752261 2.556222 4.535828 2.428770 2.016574 35 H 8.055678 2.607451 4.541963 6.107906 5.815631 36 H 3.763087 6.118385 2.231000 3.374430 3.626726 37 H 2.428102 9.164734 7.709582 5.210301 5.058701 38 H 4.401978 10.904583 8.843765 7.154035 7.025228 39 H 6.756410 12.900861 10.493790 9.432961 9.291238 40 H 7.151058 11.647439 8.235843 9.030400 8.952700 41 H 4.955532 9.357981 5.966354 6.581619 6.537855 42 H 4.932773 6.225618 2.368022 3.303318 4.062961 43 H 3.908131 6.709582 3.922351 2.529864 3.468118 6 7 8 9 10 6 N 0.000000 7 N 2.265397 0.000000 8 N 2.190151 1.351947 0.000000 9 N 8.020549 6.946734 6.040311 0.000000 10 N 15.575983 14.374307 13.541932 7.605247 0.000000 11 C 1.359730 1.320487 2.079302 8.022498 15.535297 12 C 1.318599 2.209237 1.348955 6.805037 14.329325 13 C 3.595541 2.428448 1.440445 4.682524 12.122563 14 C 4.356222 3.398501 2.486988 3.780057 11.375598 15 C 4.498066 3.316640 2.955925 4.656690 12.071053 16 C 4.455390 3.846125 3.548091 5.589512 12.927981 17 C 5.161957 4.476064 4.543261 6.636268 13.721949 18 C 5.886247 4.718172 5.053963 6.877894 13.692063 19 C 5.857614 4.243633 4.605497 6.148668 12.914918 20 C 5.216510 3.520771 3.601110 5.051555 12.118623 21 C 5.781437 4.612653 3.777552 2.382441 9.933335 22 C 6.752637 5.850832 4.857847 1.338579 8.901889 23 C 8.475569 7.987051 6.826079 2.307214 7.772810 24 C 8.880788 8.034736 7.011554 1.344406 6.862483 25 C 10.302581 9.341130 8.373941 2.438300 5.390776 26 C 11.295223 10.502855 9.455600 3.719508 4.831433 27 C 12.614201 11.724408 10.722940 4.860012 3.508030 28 C 13.027136 11.913436 11.028919 5.061494 2.592610 29 C 12.183018 10.908024 10.122438 4.214170 3.512986 30 C 10.814328 9.587902 8.772535 2.829252 4.834774 31 C 14.430890 13.264165 12.410691 6.459532 1.162523 32 H 2.150986 2.098236 3.121207 8.972575 16.451503 33 H 2.148741 3.235397 2.135487 6.591707 14.020834 34 H 4.247225 4.185985 3.650469 5.792722 13.159086 35 H 6.733013 5.628384 6.071201 7.788232 14.340523 36 H 6.294421 4.774374 4.195550 2.556972 9.724595 37 H 9.191957 8.884031 7.671490 3.344336 7.713977 38 H 11.136902 10.557701 9.424644 4.078718 5.630579 39 H 13.409667 12.626934 11.577681 5.824363 3.486958 40 H 12.684004 11.256319 10.576893 4.851639 3.495460 41 H 10.222087 8.844763 8.134682 2.462009 5.655416 42 H 4.204319 2.489120 2.049929 4.791782 11.999122 43 H 3.982254 3.226924 2.077786 4.567468 11.834864 11 12 13 14 15 11 C 0.000000 12 C 2.086311 0.000000 13 C 3.463524 2.522102 0.000000 14 C 4.331393 3.274599 1.548449 0.000000 15 C 4.189674 3.780866 2.564806 1.572047 0.000000 16 C 4.332280 3.954308 3.583679 2.570254 1.398336 17 C 4.833730 4.956133 4.735198 3.847187 2.405931 18 C 5.253032 5.733985 5.131826 4.380561 2.808533 19 C 5.076729 5.558990 4.441265 3.846644 2.395404 20 C 4.554678 4.671398 3.174862 2.592541 1.396509 21 C 5.682684 4.654393 2.502065 1.475139 2.435981 22 C 6.842878 5.530287 3.578273 2.570324 3.626715 23 C 8.836139 7.190330 5.646446 4.741628 5.859480 24 C 9.035438 7.615229 5.691858 4.796680 5.775131 25 C 10.397574 9.040025 7.009582 6.163489 7.047615 26 C 11.502723 10.005258 8.124551 7.301374 8.263563 27 C 12.768252 11.328308 9.360087 8.559349 9.457062 28 C 13.037845 11.773427 9.624744 8.841346 9.604424 29 C 12.079695 10.971450 8.709084 7.933231 8.585907 30 C 10.737441 9.601749 7.369355 6.560308 7.255790 31 C 14.410873 13.181268 10.996734 10.235296 10.957382 32 H 1.081278 3.129761 4.450169 5.288857 4.942831 33 H 3.146655 1.080120 2.854056 3.382175 4.172560 34 H 4.456526 3.699602 3.801521 2.788247 2.175953 35 H 6.058694 6.701912 6.208182 5.462515 3.891062 36 H 5.969261 5.269430 2.913043 2.193959 2.678501 37 H 9.660778 7.907122 6.558666 5.687344 6.819451 38 H 11.471098 9.835249 8.162591 7.349661 8.406934 39 H 13.633766 12.111035 10.238252 9.448831 10.392752 40 H 12.472745 11.514696 9.164418 8.425124 8.952499 41 H 10.034935 9.060999 6.737458 5.944174 6.511439 42 H 3.737604 3.335447 1.088085 2.174880 2.834229 43 H 4.102940 2.774605 1.093165 2.150999 3.497500 16 17 18 19 20 16 C 0.000000 17 C 1.387894 0.000000 18 C 2.432519 1.399180 0.000000 19 C 2.757855 2.367675 1.373708 0.000000 20 C 2.403180 2.748950 2.399918 1.364161 0.000000 21 C 3.556364 4.697495 4.999773 4.263291 2.997824 22 C 4.504998 5.680385 6.100153 5.475829 4.293895 23 C 6.449664 7.641514 8.238714 7.778870 6.668986 24 C 6.559785 7.649078 8.015287 7.390380 6.311410 25 C 7.864898 8.865895 9.110179 8.426519 7.420835 26 C 8.995092 10.032223 10.368632 9.750686 8.737097 27 C 10.219189 11.194059 11.438572 10.778585 9.818591 28 C 10.451338 11.325308 11.399114 10.650666 9.768806 29 C 9.502271 10.312183 10.272361 9.457045 8.615557 30 C 8.175801 9.042800 9.072520 8.274186 7.366672 31 C 11.810957 12.637303 12.649006 11.882345 11.050909 32 H 4.990578 5.232067 5.503735 5.402269 5.112829 33 H 4.278542 5.421897 6.346135 6.220893 5.252671 34 H 1.083210 2.128750 3.398407 3.839537 3.400694 35 H 3.401633 2.150655 1.088544 2.172841 3.398285 36 H 3.958136 4.883314 4.875477 3.908401 2.692266 37 H 7.303025 8.498185 9.174287 8.786510 7.695409 38 H 9.044724 10.149883 10.624294 10.090728 9.036923 39 H 11.105617 12.104734 12.409050 11.789246 10.818558 40 H 9.912952 10.625166 10.444679 9.569611 8.816502 41 H 7.500591 8.299565 8.216689 7.348950 6.478750 42 H 4.056246 5.023462 5.123257 4.191687 2.936849 43 H 4.448807 5.691790 6.173092 5.491072 4.188216 21 22 23 24 25 21 C 0.000000 22 C 1.386142 0.000000 23 C 3.805217 2.434434 0.000000 24 C 3.538075 2.228082 1.396699 0.000000 25 C 4.812247 3.606716 2.550433 1.471947 0.000000 26 C 6.033431 4.736420 3.022785 2.510101 1.401714 27 C 7.229568 5.992008 4.407096 3.779551 2.422809 28 C 7.421868 6.334564 5.219376 4.269893 2.798171 29 C 6.472976 5.546041 4.967005 3.758997 2.422668 30 C 5.107645 4.161272 3.790112 2.479752 1.402074 31 C 8.800989 7.748406 6.624361 5.699962 4.228259 32 H 6.610865 7.823367 9.874647 10.029274 11.371656 33 H 4.663623 5.291481 6.638350 7.235703 8.681585 34 H 3.879120 4.606429 6.256653 6.596069 7.967345 35 H 6.025955 7.082498 9.166277 8.909183 9.940602 36 H 1.084688 2.090032 4.469395 3.877148 4.929180 37 H 4.851172 3.496789 1.081130 2.233083 2.940458 38 H 6.218561 4.854056 2.719659 2.747101 2.166097 39 H 8.166658 6.883318 5.063849 4.656492 3.406753 40 H 6.951479 6.185743 5.911796 4.627207 3.406827 41 H 4.471660 3.765575 4.059875 2.666625 2.147333 42 H 2.704850 3.904839 6.121861 5.927757 7.119683 43 H 2.775223 3.495256 5.234662 5.401185 6.714201 26 27 28 29 30 26 C 0.000000 27 C 1.385861 0.000000 28 C 2.411503 1.401735 0.000000 29 C 2.790166 2.427507 1.401946 0.000000 30 C 2.416297 2.790396 2.411541 1.385485 0.000000 31 C 3.718179 2.451647 1.430089 2.454035 3.719549 32 H 12.508595 13.757525 13.978201 12.976190 11.648358 33 H 9.533619 10.885379 11.446684 10.754414 9.384997 34 H 8.984025 10.264392 10.637065 9.800563 8.453081 35 H 11.196043 12.218628 12.123549 10.979105 9.835356 36 H 6.257765 7.326935 7.314025 6.218564 4.921421 37 H 2.893495 4.226638 5.273183 5.305630 4.314286 38 H 1.084806 2.130290 3.387236 3.874841 3.406794 39 H 2.148608 1.084428 2.157216 3.409121 3.874805 40 H 3.874713 3.409125 2.157374 1.084564 2.148371 41 H 3.394550 3.874437 3.398471 2.148030 1.084123 42 H 8.318098 9.467624 9.582850 8.567099 7.282368 43 H 7.717848 8.968401 9.333437 8.527316 7.203604 31 32 33 34 35 31 C 0.000000 32 H 15.337135 0.000000 33 H 12.865575 4.161775 0.000000 34 H 12.024297 5.189997 3.797489 0.000000 35 H 13.329048 6.164882 7.334570 4.270769 0.000000 36 H 8.630079 6.802878 5.447703 4.517541 5.846809 37 H 6.605762 10.714654 7.249862 7.001426 10.085553 38 H 4.580031 12.507223 9.259817 8.904497 11.482610 39 H 2.671679 14.642322 11.602534 11.083373 13.191194 40 H 2.675295 13.318770 11.384727 10.312033 11.091488 41 H 4.599108 10.900034 8.955415 7.891432 8.965382 42 H 10.905124 4.578264 3.836888 4.509883 6.161324 43 H 10.707576 5.129208 2.773778 4.485083 7.256388 36 37 38 39 40 36 H 0.000000 37 H 5.547565 0.000000 38 H 6.614655 2.226702 0.000000 39 H 8.329156 4.672541 2.454085 0.000000 40 H 6.539726 6.329826 4.959351 4.303176 0.000000 41 H 4.108522 4.793529 4.299468 4.958859 2.482138 42 H 2.691771 7.097721 8.485067 10.397821 8.907540 43 H 3.326764 6.067124 7.672222 9.787233 9.062610 41 42 43 41 H 0.000000 42 H 6.546947 0.000000 43 H 6.694897 1.782341 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3165693 0.0582229 0.0551214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1131898567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.025160 -0.009306 0.005175 Rot= 0.999999 0.000116 -0.000044 -0.001010 Ang= 0.12 deg. B after Tr= 0.025257 -0.017602 0.009409 Rot= 0.999999 0.000453 -0.000211 -0.000884 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= 37488675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1719 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3217 1001. Error on total polarization charges = 0.00491 SCF Done: E(RAPF) = -1753.53063822 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000320626 -0.000114744 0.000048508 2 9 0.000019525 0.000103341 0.000064403 3 9 0.000268255 -0.000320899 0.000413846 4 8 0.000952762 -0.000119776 -0.000362851 5 1 -0.000920008 -0.000024430 -0.000233860 6 7 -0.000190564 0.000395637 0.000172613 7 7 -0.000177083 -0.000395208 -0.000181079 8 7 -0.000014436 0.000134092 0.000582977 9 7 -0.000132296 -0.000202086 0.000265221 10 7 0.000037973 0.000007790 -0.000115953 11 6 0.000302292 0.000066406 -0.000424887 12 6 0.000076513 -0.000003286 -0.000002480 13 6 -0.000254301 0.000017377 -0.000256343 14 6 -0.000082806 0.000175509 -0.000220311 15 6 0.000370606 0.000235882 0.000443642 16 6 -0.000206563 -0.000049899 0.000175525 17 6 -0.000084607 0.000107170 -0.000107132 18 6 0.000107877 -0.000318564 0.000014942 19 6 -0.000125753 0.000114141 0.000019763 20 6 0.000047961 -0.000517455 -0.000337857 21 6 0.000025181 0.000276562 0.000231075 22 6 0.000328360 0.000102495 -0.000150982 23 6 0.000337366 -0.000002392 0.000190292 24 6 -0.000276372 0.000205714 -0.000129500 25 6 0.000010163 -0.000090183 -0.000053414 26 6 -0.000027846 0.000247703 -0.000010016 27 6 0.000025547 0.000148510 -0.000176891 28 6 -0.000020980 0.000095704 0.000074022 29 6 0.000040247 -0.000277049 -0.000013208 30 6 0.000020364 -0.000082820 0.000011282 31 6 -0.000070291 -0.000035687 0.000225571 32 1 0.000034784 0.000047381 -0.000146225 33 1 -0.000037941 -0.000139968 0.000043939 34 1 0.000056696 -0.000081828 -0.000126427 35 1 -0.000051294 0.000035281 -0.000056267 36 1 -0.000051635 0.000170355 -0.000102203 37 1 -0.000012052 -0.000038864 0.000122998 38 1 0.000038941 -0.000133510 -0.000048261 39 1 -0.000022174 -0.000023950 0.000117892 40 1 -0.000024998 0.000088764 0.000063960 41 1 0.000025775 0.000012939 -0.000103477 42 1 -0.000025015 0.000265840 -0.000077579 43 1 0.000002448 -0.000081993 0.000154734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952762 RMS 0.000216609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982486 RMS 0.000218548 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -8.53D-05 DEPred=-1.67D-04 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.5227D-01 3.0911D-01 Trust test= 5.10D-01 RLast= 1.03D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00902 0.01111 0.01138 0.01177 Eigenvalues --- 0.01418 0.01526 0.01550 0.01654 0.01688 Eigenvalues --- 0.01692 0.01723 0.01784 0.01821 0.01955 Eigenvalues --- 0.02032 0.02067 0.02067 0.02102 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02175 0.02202 Eigenvalues --- 0.02203 0.02206 0.02219 0.02247 0.02260 Eigenvalues --- 0.02276 0.02317 0.02453 0.02461 0.02509 Eigenvalues --- 0.02550 0.03229 0.04331 0.05494 0.06496 Eigenvalues --- 0.07202 0.07860 0.09478 0.12720 0.13829 Eigenvalues --- 0.15969 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16148 Eigenvalues --- 0.16534 0.17496 0.19762 0.22002 0.22149 Eigenvalues --- 0.22402 0.22982 0.23461 0.23617 0.23670 Eigenvalues --- 0.23870 0.24101 0.24660 0.24951 0.24970 Eigenvalues --- 0.24984 0.24997 0.24998 0.25000 0.25306 Eigenvalues --- 0.25977 0.26709 0.27603 0.28014 0.34285 Eigenvalues --- 0.34353 0.34664 0.34954 0.34969 0.35305 Eigenvalues --- 0.35355 0.35376 0.35446 0.35507 0.35522 Eigenvalues --- 0.35685 0.35776 0.35829 0.35922 0.36954 Eigenvalues --- 0.39650 0.40971 0.41595 0.42065 0.42337 Eigenvalues --- 0.43844 0.44041 0.44491 0.45353 0.45435 Eigenvalues --- 0.46290 0.46600 0.46617 0.47137 0.48100 Eigenvalues --- 0.48429 0.48710 0.51544 0.51962 0.52011 Eigenvalues --- 0.53820 0.53955 0.54968 0.55735 0.57069 Eigenvalues --- 0.59427 0.63154 1.26288 RFO step: Lambda=-2.78193543D-05 EMin= 2.33768782D-03 Quartic linear search produced a step of -0.20871. Iteration 1 RMS(Cart)= 0.00860805 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35674 0.00021 0.00064 -0.00060 0.00004 3.35678 R2 3.20445 0.00021 0.00074 -0.00072 0.00002 3.20447 R3 2.53764 -0.00011 -0.00047 0.00064 0.00017 2.53781 R4 2.57420 0.00025 -0.00090 0.00187 0.00097 2.57517 R5 1.82493 0.00091 0.00047 0.00062 0.00110 1.82603 R6 2.66541 0.00018 0.00084 -0.00130 -0.00046 2.66495 R7 2.56952 -0.00017 0.00000 -0.00029 -0.00028 2.56924 R8 2.49179 0.00016 -0.00006 0.00006 0.00000 2.49179 R9 2.55481 0.00025 0.00037 -0.00045 -0.00009 2.55472 R10 2.49536 0.00006 -0.00009 0.00022 0.00012 2.49548 R11 2.54915 0.00002 0.00012 -0.00004 0.00008 2.54924 R12 2.72205 -0.00007 -0.00022 0.00020 -0.00002 2.72203 R13 2.52955 0.00018 -0.00035 0.00086 0.00050 2.53005 R14 2.54056 -0.00020 0.00027 -0.00073 -0.00046 2.54010 R15 2.19685 -0.00011 -0.00002 -0.00004 -0.00006 2.19679 R16 2.04332 0.00016 0.00011 0.00012 0.00023 2.04355 R17 2.04113 0.00015 0.00010 0.00015 0.00025 2.04138 R18 2.92614 -0.00020 -0.00035 0.00022 -0.00013 2.92602 R19 2.05618 0.00024 0.00017 0.00014 0.00032 2.05650 R20 2.06578 0.00015 0.00011 0.00022 0.00033 2.06611 R21 2.97074 -0.00091 -0.00029 -0.00187 -0.00217 2.96857 R22 2.78761 0.00055 0.00004 0.00097 0.00101 2.78862 R23 2.64247 0.00010 -0.00004 0.00031 0.00027 2.64274 R24 2.63902 -0.00089 -0.00012 -0.00116 -0.00128 2.63774 R25 2.62274 0.00008 0.00010 -0.00004 0.00006 2.62280 R26 2.04697 0.00009 0.00008 0.00005 0.00013 2.04710 R27 2.64407 -0.00012 0.00036 -0.00090 -0.00054 2.64353 R28 2.59593 0.00011 -0.00068 0.00129 0.00061 2.59654 R29 2.05705 0.00008 0.00001 0.00019 0.00019 2.05724 R30 2.57789 0.00007 -0.00033 0.00063 0.00030 2.57819 R31 2.61943 0.00032 0.00026 0.00002 0.00028 2.61971 R32 2.04976 0.00016 0.00006 0.00022 0.00028 2.05005 R33 2.63938 -0.00003 -0.00049 0.00076 0.00028 2.63966 R34 2.04304 0.00010 0.00004 0.00018 0.00022 2.04326 R35 2.78158 -0.00005 -0.00003 -0.00004 -0.00007 2.78151 R36 2.64886 -0.00009 -0.00002 -0.00013 -0.00015 2.64871 R37 2.64954 -0.00009 0.00007 -0.00032 -0.00025 2.64929 R38 2.61890 0.00007 -0.00009 0.00033 0.00023 2.61913 R39 2.04999 0.00014 0.00011 0.00016 0.00027 2.05026 R40 2.64889 -0.00008 0.00006 -0.00027 -0.00021 2.64868 R41 2.04927 0.00011 0.00008 0.00013 0.00021 2.04948 R42 2.64929 -0.00005 0.00001 -0.00013 -0.00012 2.64918 R43 2.70248 0.00010 -0.00006 0.00032 0.00026 2.70274 R44 2.61819 0.00010 -0.00007 0.00034 0.00027 2.61846 R45 2.04953 0.00010 0.00009 0.00009 0.00018 2.04971 R46 2.04870 0.00009 0.00004 0.00017 0.00021 2.04890 A1 1.55349 0.00010 -0.00017 0.00066 0.00048 1.55397 A2 1.89860 -0.00023 -0.00073 -0.00001 -0.00075 1.89785 A3 1.78582 0.00036 0.00062 -0.00050 0.00011 1.78594 A4 1.78302 0.00041 0.00068 -0.00043 0.00024 1.78326 A5 1.91572 -0.00029 -0.00046 0.00020 -0.00025 1.91547 A6 2.10848 0.00017 0.00001 0.00023 0.00024 2.10872 A7 2.25837 0.00012 0.00043 -0.00042 0.00000 2.25838 A8 1.95982 0.00029 0.00008 0.00070 0.00078 1.96060 A9 2.01385 -0.00042 -0.00075 0.00057 -0.00018 2.01367 A10 2.14968 0.00019 0.00030 -0.00026 0.00004 2.14972 A11 2.11962 0.00023 0.00045 -0.00029 0.00015 2.11978 A12 1.92635 -0.00006 -0.00010 0.00017 0.00007 1.92642 A13 2.21545 -0.00000 0.00006 -0.00039 -0.00033 2.21513 A14 2.14138 0.00006 0.00003 0.00022 0.00025 2.14164 A15 1.96481 0.00012 0.00017 0.00015 0.00032 1.96513 A16 1.87649 -0.00007 -0.00005 -0.00060 -0.00065 1.87585 A17 1.90980 0.00003 0.00028 -0.00002 0.00026 1.91006 A18 1.91859 -0.00007 -0.00000 -0.00051 -0.00051 1.91809 A19 1.88121 -0.00009 -0.00030 0.00031 0.00001 1.88122 A20 1.91279 0.00007 -0.00011 0.00069 0.00058 1.91337 A21 1.83595 0.00004 0.00004 0.00088 0.00092 1.83687 A22 1.94564 -0.00009 -0.00027 0.00022 -0.00005 1.94559 A23 1.95395 0.00049 0.00078 0.00244 0.00322 1.95717 A24 1.92952 -0.00009 -0.00067 -0.00054 -0.00121 1.92830 A25 1.94894 -0.00014 0.00026 -0.00102 -0.00076 1.94817 A26 1.85190 -0.00020 -0.00016 -0.00196 -0.00212 1.84978 A27 2.08949 0.00071 0.00037 0.00149 0.00186 2.09134 A28 2.12205 -0.00098 -0.00096 -0.00104 -0.00200 2.12006 A29 2.07000 0.00027 0.00055 -0.00040 0.00016 2.07015 A30 2.08436 -0.00023 0.00019 -0.00093 -0.00073 2.08363 A31 2.12960 0.00017 -0.00022 0.00106 0.00085 2.13044 A32 2.06719 0.00006 -0.00004 -0.00019 -0.00023 2.06696 A33 2.06862 0.00009 0.00021 -0.00013 0.00008 2.06870 A34 2.09089 -0.00006 0.00012 -0.00049 -0.00037 2.09052 A35 2.12175 -0.00003 -0.00031 0.00054 0.00023 2.12199 A36 2.04669 0.00008 -0.00086 0.00181 0.00095 2.04764 A37 2.07915 -0.00005 0.00051 -0.00111 -0.00060 2.07855 A38 2.15491 -0.00004 0.00034 -0.00075 -0.00041 2.15449 A39 2.13735 -0.00022 0.00196 -0.00389 -0.00194 2.13541 A40 2.07163 -0.00074 0.00031 -0.00238 -0.00206 2.06957 A41 2.10946 0.00061 0.00128 -0.00044 0.00084 2.11030 A42 2.10099 0.00013 -0.00158 0.00296 0.00137 2.10236 A43 2.23135 0.00095 0.00066 0.00160 0.00226 2.23362 A44 2.04486 -0.00058 -0.00012 -0.00167 -0.00179 2.04306 A45 2.00693 -0.00037 -0.00054 0.00006 -0.00048 2.00645 A46 1.96494 -0.00032 -0.00004 -0.00081 -0.00086 1.96408 A47 2.18891 0.00069 0.00028 0.00129 0.00156 2.19047 A48 2.12814 -0.00037 -0.00024 -0.00037 -0.00060 2.12754 A49 1.94578 -0.00007 -0.00006 -0.00012 -0.00019 1.94560 A50 2.10010 0.00011 0.00013 0.00026 0.00039 2.10048 A51 2.23728 -0.00004 -0.00009 -0.00015 -0.00024 2.23703 A52 2.00065 0.00000 0.00019 -0.00039 -0.00020 2.00045 A53 2.09217 -0.00005 -0.00030 0.00038 0.00008 2.09225 A54 2.19027 0.00005 0.00012 0.00003 0.00015 2.19042 A55 2.12430 0.00012 0.00008 0.00033 0.00041 2.12471 A56 2.08128 -0.00005 0.00004 -0.00024 -0.00020 2.08108 A57 2.07760 -0.00007 -0.00012 -0.00009 -0.00021 2.07739 A58 2.10693 0.00005 0.00008 0.00004 0.00013 2.10705 A59 2.10574 -0.00006 -0.00013 -0.00007 -0.00020 2.10554 A60 2.07049 0.00001 0.00005 0.00003 0.00008 2.07057 A61 2.09061 0.00007 0.00010 0.00010 0.00020 2.09081 A62 2.10096 0.00002 0.00002 0.00019 0.00020 2.10116 A63 2.09161 -0.00010 -0.00011 -0.00029 -0.00040 2.09121 A64 2.09361 -0.00015 -0.00021 -0.00020 -0.00041 2.09319 A65 2.09323 0.00004 0.00008 0.00006 0.00013 2.09336 A66 2.09635 0.00011 0.00014 0.00014 0.00028 2.09663 A67 2.09087 0.00010 0.00016 0.00014 0.00030 2.09117 A68 2.09137 -0.00010 -0.00015 -0.00025 -0.00040 2.09097 A69 2.10094 0.00000 -0.00001 0.00011 0.00010 2.10104 A70 2.10674 0.00000 0.00000 0.00000 0.00001 2.10674 A71 2.07546 -0.00006 -0.00012 -0.00014 -0.00026 2.07521 A72 2.10098 0.00006 0.00012 0.00013 0.00025 2.10123 A73 3.13911 0.00011 0.00038 0.00352 0.00390 3.14301 A74 3.14107 0.00002 0.00008 0.00053 0.00061 3.14168 D1 -0.00091 -0.00017 -0.00158 -0.00366 -0.00524 -0.00615 D2 3.08871 -0.00012 -0.00165 -0.00142 -0.00307 3.08564 D3 -0.00673 0.00019 0.00178 0.00391 0.00569 -0.00104 D4 3.12719 0.00005 0.00034 0.00146 0.00180 3.12900 D5 -2.91385 0.00022 0.00057 0.00557 0.00614 -2.90772 D6 -0.82203 0.00009 -0.00035 0.00557 0.00522 -0.81681 D7 1.24943 0.00009 -0.00021 0.00486 0.00465 1.25408 D8 0.00421 -0.00010 -0.00045 -0.00178 -0.00223 0.00197 D9 3.13748 -0.00000 -0.00010 0.00029 0.00020 3.13768 D10 -0.00575 0.00005 0.00016 0.00081 0.00097 -0.00478 D11 3.13584 0.00001 0.00001 0.00016 0.00017 3.13601 D12 -0.00280 -0.00007 -0.00040 -0.00131 -0.00171 -0.00451 D13 -3.11021 -0.00005 0.00017 -0.00160 -0.00143 -3.11164 D14 -0.00092 0.00010 0.00054 0.00194 0.00248 0.00156 D15 -3.13435 0.00001 0.00019 -0.00009 0.00009 -3.13425 D16 0.00571 0.00001 0.00015 0.00031 0.00046 0.00618 D17 -3.13588 0.00004 0.00030 0.00093 0.00122 -3.13465 D18 3.10931 -0.00001 -0.00050 0.00066 0.00016 3.10947 D19 -0.03228 0.00002 -0.00035 0.00127 0.00092 -0.03136 D20 1.78907 -0.00003 -0.00047 -0.00037 -0.00084 1.78823 D21 -0.32654 0.00002 -0.00054 0.00057 0.00003 -0.32652 D22 -2.40276 -0.00004 -0.00055 0.00011 -0.00044 -2.40320 D23 -1.31089 -0.00001 0.00025 -0.00075 -0.00050 -1.31139 D24 2.85668 0.00004 0.00018 0.00019 0.00037 2.85705 D25 0.78047 -0.00001 0.00017 -0.00027 -0.00010 0.78037 D26 0.00864 0.00010 0.00092 0.00235 0.00326 0.01190 D27 -3.08305 0.00002 0.00096 0.00014 0.00111 -3.08194 D28 -0.01418 0.00004 0.00047 0.00070 0.00118 -0.01300 D29 3.14139 -0.00002 -0.00025 -0.00075 -0.00100 3.14039 D30 1.14025 -0.00021 -0.00193 -0.00313 -0.00506 1.13519 D31 -0.96224 -0.00007 -0.00127 -0.00362 -0.00490 -0.96713 D32 -3.01977 0.00033 -0.00081 -0.00018 -0.00098 -3.02075 D33 -3.05153 -0.00026 -0.00187 -0.00414 -0.00601 -3.05754 D34 1.12917 -0.00012 -0.00122 -0.00463 -0.00585 1.12333 D35 -0.92836 0.00028 -0.00075 -0.00118 -0.00194 -0.93029 D36 -0.96758 -0.00027 -0.00218 -0.00341 -0.00559 -0.97317 D37 -3.07007 -0.00013 -0.00152 -0.00390 -0.00543 -3.07550 D38 1.15558 0.00027 -0.00106 -0.00046 -0.00152 1.15407 D39 -0.06341 0.00021 0.00798 -0.00029 0.00769 -0.05573 D40 3.14070 0.00022 0.00860 -0.00127 0.00734 -3.13514 D41 1.97222 0.00014 0.00745 0.00059 0.00804 1.98026 D42 -1.10685 0.00015 0.00807 -0.00039 0.00769 -1.09916 D43 -2.19488 -0.00020 0.00729 -0.00215 0.00514 -2.18975 D44 1.00923 -0.00019 0.00791 -0.00312 0.00479 1.01402 D45 0.11213 0.00013 0.00207 -0.00013 0.00194 0.11408 D46 -3.01877 0.00015 0.00202 0.00146 0.00348 -3.01529 D47 -1.94134 -0.00015 0.00133 -0.00217 -0.00085 -1.94218 D48 1.21095 -0.00013 0.00128 -0.00058 0.00069 1.21164 D49 2.23830 0.00017 0.00209 0.00031 0.00240 2.24070 D50 -0.89260 0.00019 0.00204 0.00189 0.00393 -0.88867 D51 -3.10566 0.00005 0.00009 0.00067 0.00075 -3.10491 D52 -0.03378 -0.00002 -0.00106 -0.00017 -0.00123 -0.03501 D53 -0.02473 -0.00001 -0.00057 0.00159 0.00101 -0.02372 D54 3.04715 -0.00008 -0.00172 0.00074 -0.00097 3.04618 D55 0.06621 -0.00007 -0.00019 -0.00313 -0.00332 0.06289 D56 -3.12527 0.00004 0.00006 0.00015 0.00021 -3.12506 D57 -3.01354 -0.00008 0.00043 -0.00416 -0.00372 -3.01726 D58 0.07817 0.00003 0.00068 -0.00088 -0.00020 0.07797 D59 -3.13910 -0.00000 -0.00038 0.00077 0.00040 -3.13871 D60 -0.06418 0.00000 0.00005 -0.00058 -0.00053 -0.06471 D61 0.06970 0.00006 0.00074 0.00153 0.00227 0.07197 D62 -3.13856 0.00006 0.00116 0.00018 0.00134 -3.13722 D63 -3.11130 -0.00001 0.00066 -0.00223 -0.00158 -3.11288 D64 0.10267 0.00000 0.00086 -0.00149 -0.00063 0.10204 D65 0.09779 -0.00002 0.00022 -0.00088 -0.00066 0.09714 D66 -2.97142 -0.00001 0.00042 -0.00013 0.00029 -2.97113 D67 -0.04354 0.00003 -0.00008 0.00156 0.00148 -0.04206 D68 3.02225 0.00002 -0.00028 0.00077 0.00049 3.02274 D69 3.04670 0.00004 -0.00015 0.00259 0.00245 3.04915 D70 -0.04391 -0.00003 -0.00037 -0.00071 -0.00108 -0.04499 D71 0.07663 0.00002 0.00005 0.00060 0.00065 0.07728 D72 -3.12151 0.00008 -0.00001 0.00302 0.00301 -3.11850 D73 -3.07546 0.00000 0.00011 -0.00097 -0.00087 -3.07633 D74 0.00959 0.00006 0.00004 0.00145 0.00150 0.01108 D75 0.01342 -0.00018 -0.00171 -0.00355 -0.00526 0.00816 D76 3.14013 -0.00011 -0.00094 -0.00200 -0.00294 3.13719 D77 -3.11975 -0.00003 -0.00013 -0.00087 -0.00100 -3.12075 D78 0.00696 0.00004 0.00064 0.00068 0.00132 0.00828 D79 -3.05044 0.00004 0.00074 0.00016 0.00090 -3.04954 D80 0.09039 0.00003 0.00071 -0.00008 0.00064 0.09103 D81 0.10676 -0.00004 -0.00007 -0.00146 -0.00153 0.10523 D82 -3.03560 -0.00004 -0.00010 -0.00170 -0.00179 -3.03739 D83 -3.13843 -0.00000 0.00004 -0.00012 -0.00008 -3.13850 D84 0.01152 0.00000 0.00013 -0.00013 -0.00001 0.01151 D85 0.00393 0.00001 0.00007 0.00011 0.00018 0.00411 D86 -3.12931 0.00001 0.00016 0.00010 0.00025 -3.12906 D87 3.13876 0.00000 -0.00003 0.00008 0.00006 3.13882 D88 -0.00193 0.00000 -0.00007 0.00018 0.00011 -0.00182 D89 -0.00357 -0.00001 -0.00005 -0.00014 -0.00020 -0.00377 D90 3.13892 -0.00000 -0.00010 -0.00005 -0.00014 3.13878 D91 -0.00150 -0.00000 -0.00003 -0.00001 -0.00003 -0.00154 D92 -3.14013 -0.00000 0.00001 -0.00001 -0.00000 -3.14014 D93 3.13190 -0.00001 -0.00011 0.00001 -0.00010 3.13180 D94 -0.00673 -0.00000 -0.00008 0.00001 -0.00007 -0.00680 D95 -0.00132 -0.00000 -0.00004 -0.00007 -0.00011 -0.00143 D96 -3.14147 -0.00000 -0.00003 0.00000 -0.00002 -3.14149 D97 3.13732 -0.00000 -0.00007 -0.00007 -0.00014 3.13718 D98 -0.00282 -0.00000 -0.00006 0.00001 -0.00005 -0.00288 D99 0.00167 0.00000 0.00005 0.00004 0.00010 0.00177 D100 -3.14072 0.00000 0.00003 0.00005 0.00008 -3.14064 D101 -3.14137 0.00000 0.00004 -0.00003 0.00001 -3.14136 D102 -0.00058 0.00000 0.00002 -0.00003 -0.00001 -0.00059 D103 0.00080 0.00000 -0.00001 0.00006 0.00006 0.00086 D104 3.14148 -0.00000 0.00004 -0.00003 0.00000 3.14148 D105 -3.13999 0.00000 0.00002 0.00006 0.00008 -3.13991 D106 0.00069 0.00000 0.00006 -0.00004 0.00002 0.00072 Item Value Threshold Converged? Maximum Force 0.000982 0.000002 NO RMS Force 0.000219 0.000001 NO Maximum Displacement 0.028309 0.000006 NO RMS Displacement 0.008608 0.000004 NO Predicted change in Energy=-2.005715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182220 5.340532 7.725184 2 9 0 -0.322758 7.430927 1.438098 3 9 0 2.956069 10.174409 4.815621 4 8 0 2.710483 5.928853 5.034262 5 1 0 1.760100 5.755435 5.013734 6 7 0 5.161716 6.082045 1.616207 7 7 0 4.923803 8.144075 2.523153 8 7 0 4.747701 7.186909 3.461480 9 7 0 1.880628 7.711536 8.753784 10 7 0 -0.098051 9.174339 15.949410 11 6 0 5.169551 7.430107 1.439772 12 6 0 4.888760 5.967905 2.901186 13 6 0 4.414683 7.536268 4.818646 14 6 0 2.914976 7.320347 5.137616 15 6 0 2.017056 8.110751 4.119417 16 6 0 1.207462 7.412276 3.218069 17 6 0 0.451188 8.118797 2.293293 18 6 0 0.418762 9.517312 2.288754 19 6 0 1.256321 10.170377 3.160507 20 6 0 2.059312 9.503632 4.039154 21 6 0 2.563697 7.836224 6.474811 22 6 0 2.202166 7.112366 7.600478 23 6 0 1.743862 5.488890 9.356546 24 6 0 1.633228 6.828495 9.736540 25 6 0 1.264896 7.308796 11.078241 26 6 0 1.104906 6.429464 12.157946 27 6 0 0.754067 6.904265 13.411911 28 6 0 0.558090 8.278401 13.606557 29 6 0 0.719087 9.166750 12.534086 30 6 0 1.069604 8.681682 11.284359 31 6 0 0.196113 8.771777 14.899268 32 1 0 5.367083 7.900907 0.486487 33 1 0 4.783697 5.051429 3.463307 34 1 0 1.198523 6.329991 3.172494 35 1 0 -0.305675 10.027926 1.656604 36 1 0 2.574964 8.912920 6.607000 37 1 0 1.576749 4.607201 9.959694 38 1 0 1.260949 5.363374 12.030592 39 1 0 0.633040 6.219100 14.243853 40 1 0 0.567781 10.229827 12.687242 41 1 0 1.196478 9.360331 10.448358 42 1 0 4.676526 8.583005 4.960350 43 1 0 4.995186 6.916047 5.506925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083228 0.000000 3 F 5.694801 5.448400 0.000000 4 O 2.804682 4.938540 4.258269 0.000000 5 H 2.775300 4.464386 4.582239 0.966293 0.000000 6 N 6.837165 5.650721 5.643454 4.208932 4.818802 7 N 6.514388 5.404842 3.640006 4.013934 4.681625 8 N 5.307539 5.464720 3.737485 2.864717 3.658465 9 N 2.602044 7.645451 4.767750 4.207310 4.222420 10 N 9.356047 14.617393 11.588315 11.728661 11.607353 11 C 7.266146 5.492309 4.881297 4.606641 5.215562 12 C 5.566858 5.607225 5.009494 3.049004 3.781073 13 C 4.272366 5.820872 3.014523 2.352567 3.202536 14 C 3.339477 4.917477 2.872462 1.410232 1.948854 15 C 4.550049 3.623032 2.371735 2.465453 2.532457 16 C 5.055330 2.347385 3.638568 2.785350 2.504984 17 C 6.341977 1.342951 4.106349 4.172911 3.833997 18 C 7.078845 2.372018 3.640709 5.066245 4.834917 19 C 6.709766 3.600663 2.372458 4.859637 4.814557 20 C 5.561774 4.090948 1.362723 3.767401 3.884368 21 C 2.817346 5.819310 2.893782 2.394742 2.666495 22 C 1.776330 6.667207 4.207124 2.871333 2.954307 23 C 1.695733 8.410960 6.636530 4.450850 4.351015 24 C 2.561441 8.547102 6.095940 4.907265 4.844838 25 C 3.994814 9.770769 7.091700 6.365818 6.279841 26 C 4.689964 10.860769 8.447552 7.319519 7.205787 27 C 6.068258 12.033667 9.457212 8.658175 8.535883 28 C 6.771958 12.229698 9.307292 9.145348 9.035861 29 C 6.317138 11.279161 8.099022 8.408150 8.323248 30 C 5.006888 10.022571 6.901561 7.023835 6.954167 31 C 8.196680 13.537733 10.548207 10.569892 10.453141 32 H 8.312497 5.787981 5.451900 5.623947 6.173276 33 H 5.001486 5.986598 5.604810 2.745175 3.470098 34 H 4.761689 2.556263 4.535238 2.431691 2.008893 35 H 8.061573 2.606232 4.543107 6.108043 5.813083 36 H 3.763846 6.108243 2.223877 3.375873 3.629354 37 H 2.428457 9.176010 7.704402 5.224174 5.080805 38 H 4.402931 10.907971 8.836022 7.167255 7.045506 39 H 6.757580 12.898428 10.484869 9.445453 9.310228 40 H 7.150779 11.626270 8.226141 9.036462 8.962395 41 H 4.954407 9.338922 5.957063 6.586326 6.545845 42 H 4.937560 6.223053 2.348082 3.303832 4.062455 43 H 3.913527 6.715727 3.905486 2.533343 3.472180 6 7 8 9 10 6 N 0.000000 7 N 2.265198 0.000000 8 N 2.190243 1.351901 0.000000 9 N 8.022829 6.947573 6.041839 0.000000 10 N 15.577809 14.371668 13.541772 7.604735 0.000000 11 C 1.359581 1.320552 2.079521 8.024400 15.534464 12 C 1.318599 2.209039 1.348999 6.807496 14.331980 13 C 3.595614 2.428564 1.440435 4.683745 12.121961 14 C 4.356782 3.398430 2.487190 3.781478 11.375874 15 C 4.502287 3.316376 2.956820 4.653530 12.064561 16 C 4.468959 3.850926 3.555746 5.584520 12.918835 17 C 5.176474 4.478589 4.548967 6.629262 13.707858 18 C 5.894826 4.715518 5.054282 6.869825 13.674731 19 C 5.861009 4.238224 4.602325 6.141694 12.898932 20 C 5.215634 3.514536 3.595601 5.046908 12.108544 21 C 5.782117 4.613076 3.777783 2.382404 9.931942 22 C 6.755145 5.852432 4.859692 1.338845 8.902101 23 C 8.482123 7.991076 6.830675 2.306985 7.774383 24 C 8.885225 8.036889 7.014612 1.344164 6.862949 25 C 10.306319 9.342100 8.376147 2.438119 5.391305 26 C 11.300737 10.504908 9.458974 3.719377 4.832871 27 C 12.619114 11.725566 10.725674 4.859935 3.509736 28 C 13.030189 11.912990 11.030266 5.061605 2.592719 29 C 12.184105 10.906158 10.122335 4.213965 3.511725 30 C 10.815574 9.586585 8.772695 2.828914 4.834132 31 C 14.433696 13.263231 12.411759 6.459774 1.162491 32 H 2.150977 2.098484 3.121540 8.974377 16.449660 33 H 2.148684 3.235425 2.135784 6.594932 14.026141 34 H 4.265021 4.194074 3.662579 5.790055 13.153745 35 H 6.742698 5.625588 6.071702 7.779175 14.319778 36 H 6.293897 4.773465 4.194543 2.556191 9.720801 37 H 9.200050 8.889004 7.677018 3.344167 7.716243 38 H 11.144141 10.561259 9.429337 4.078643 5.632714 39 H 13.415854 12.628974 11.581306 5.824491 3.489535 40 H 12.683696 11.253177 10.575716 4.851541 3.492725 41 H 10.221407 8.842008 8.133352 2.461335 5.654376 42 H 4.203986 2.488721 2.049575 4.792353 11.996071 43 H 3.982584 3.227390 2.078091 4.568957 11.835812 11 12 13 14 15 11 C 0.000000 12 C 2.086291 0.000000 13 C 3.463797 2.522135 0.000000 14 C 4.332344 3.275139 1.548382 0.000000 15 C 4.193090 3.784515 2.562727 1.570900 0.000000 16 C 4.342903 3.967187 3.586571 2.570743 1.398478 17 C 4.844146 4.968694 4.735615 3.846810 2.405564 18 C 5.258059 5.740578 5.127599 4.378785 2.807897 19 C 5.077734 5.560812 4.434321 3.844837 2.395890 20 C 4.553008 4.669273 3.166371 2.589501 1.395832 21 C 5.683927 4.654818 2.501801 1.475675 2.433528 22 C 6.845482 5.532713 3.579597 2.572361 3.626130 23 C 8.841888 7.196632 5.649565 4.746063 5.863131 24 C 9.039020 7.619787 5.694130 4.799469 5.774389 25 C 10.400055 9.044037 7.011094 6.165543 7.045148 26 C 11.506602 10.010903 8.126805 7.304455 8.262971 27 C 12.771262 11.333481 9.361824 8.561928 9.455220 28 C 13.039012 11.777013 9.625562 8.842835 9.600130 29 C 12.079170 10.973218 8.708841 7.933404 8.579423 30 C 10.737407 9.603547 7.369326 6.560570 7.249829 31 C 14.411565 13.184711 10.997353 10.236636 10.952533 32 H 1.081399 3.129866 4.450576 5.289885 4.946201 33 H 3.146694 1.080253 2.854390 3.382812 4.176629 34 H 4.470083 3.717871 3.809017 2.790828 2.176641 35 H 6.064139 6.709315 6.203923 5.460863 3.890513 36 H 5.969159 5.268758 2.911691 2.193396 2.672602 37 H 9.667786 7.914762 6.562292 5.692490 6.824775 38 H 11.476673 9.842383 8.165762 7.353820 8.408713 39 H 13.637851 12.117357 10.240619 9.452171 10.392211 40 H 12.470778 11.515282 9.163445 8.424444 8.944188 41 H 10.033230 9.060977 6.736298 5.942959 6.503099 42 H 3.737207 3.335257 1.088255 2.174577 2.828953 43 H 4.103218 2.774919 1.093337 2.151074 3.495963 16 17 18 19 20 16 C 0.000000 17 C 1.387924 0.000000 18 C 2.432457 1.398897 0.000000 19 C 2.759135 2.368392 1.374029 0.000000 20 C 2.402832 2.748065 2.399061 1.364318 0.000000 21 C 3.553235 4.693361 4.994985 4.259356 2.994508 22 C 4.503875 5.678471 6.097434 5.473517 4.292038 23 C 6.455079 7.647023 8.242437 7.781062 6.670257 24 C 6.558395 7.646177 8.010879 7.386098 6.308575 25 C 7.861063 8.859658 9.102119 8.418980 7.416006 26 C 8.994323 10.029585 10.363713 9.745320 8.733624 27 C 10.216558 11.188856 11.430883 10.770842 9.813713 28 C 10.444737 11.314894 11.386263 10.638940 9.761662 29 C 9.492358 10.297757 10.255726 9.442450 8.606599 30 C 8.166728 9.029870 9.057748 8.261238 7.358541 31 C 11.803453 12.625452 12.634495 11.869230 11.043061 32 H 5.000275 5.241951 5.508794 5.403633 5.111900 33 H 4.292225 5.435836 6.354237 6.223961 5.251284 34 H 1.083280 2.128692 3.398240 3.840840 3.400596 35 H 3.401380 2.150113 1.088646 2.172982 3.397734 36 H 3.950550 4.873307 4.864333 3.898503 2.684896 37 H 7.311246 8.507167 9.181146 8.790935 7.698097 38 H 9.047730 10.151998 10.623930 10.088890 9.035607 39 H 11.105024 12.101975 12.403569 11.783108 10.814726 40 H 9.900153 10.606800 10.423936 9.551769 8.805763 41 H 7.488132 8.282629 8.198087 7.332975 6.468610 42 H 4.054696 5.018184 5.112622 4.178156 2.923349 43 H 4.453309 5.694029 6.169835 5.484109 4.179630 21 22 23 24 25 21 C 0.000000 22 C 1.386290 0.000000 23 C 3.806114 2.435055 0.000000 24 C 3.538385 2.228685 1.396846 0.000000 25 C 4.812134 3.607201 2.550627 1.471910 0.000000 26 C 6.033661 4.737178 3.023373 2.510290 1.401636 27 C 7.229569 5.992750 4.407830 3.779817 2.422934 28 C 7.421575 6.335267 5.220154 4.270266 2.798587 29 C 6.472070 5.546215 4.967250 3.758903 2.422681 30 C 5.106747 4.161301 3.790120 2.479459 1.401941 31 C 8.800693 7.749209 6.625303 5.700474 4.228813 32 H 6.612351 7.826069 9.880461 10.032708 11.373820 33 H 4.663973 5.294143 6.645468 7.241331 8.687053 34 H 3.877852 4.607218 6.264771 6.597286 7.966386 35 H 6.020961 7.079506 9.170200 8.903992 9.931144 36 H 1.084838 2.089969 4.469308 3.876302 4.927625 37 H 4.852326 3.497556 1.081244 2.233190 2.940581 38 H 6.219232 4.854974 2.720198 2.747334 2.166022 39 H 8.167040 6.884368 5.064869 4.656996 3.407019 40 H 6.950346 6.185867 5.912122 4.627189 3.406945 41 H 4.470041 3.764994 4.059525 2.666014 2.147145 42 H 2.704685 3.905830 6.123774 5.928909 7.119791 43 H 2.774107 3.496064 5.237124 5.403709 6.716314 26 27 28 29 30 26 C 0.000000 27 C 1.385984 0.000000 28 C 2.411648 1.401622 0.000000 29 C 2.789815 2.427064 1.401884 0.000000 30 C 2.415964 2.790207 2.411822 1.385630 0.000000 31 C 3.718492 2.451764 1.430228 2.454301 3.720037 32 H 12.512164 13.760080 13.978739 12.975009 11.647832 33 H 9.540924 10.892458 11.452275 10.758064 9.388401 34 H 8.986491 10.265135 10.633726 9.793695 8.446859 35 H 11.190034 12.209323 12.108192 10.959533 9.818220 36 H 6.256327 7.325106 7.311921 6.216032 4.919072 37 H 2.894062 4.227424 5.273991 5.305899 4.314317 38 H 1.084950 2.130567 3.387485 3.874634 3.406559 39 H 2.148934 1.084539 2.156962 3.408717 3.874726 40 H 3.874456 3.408696 2.157150 1.084658 2.148641 41 H 3.394268 3.874356 3.398872 2.148403 1.084232 42 H 8.318630 9.467457 9.581816 8.565253 7.280983 43 H 7.720565 8.970844 9.335302 8.528286 7.204610 31 32 33 34 35 31 C 0.000000 32 H 15.337067 0.000000 33 H 12.871213 4.161889 0.000000 34 H 12.020166 5.201856 3.817429 0.000000 35 H 13.311569 6.170378 7.343800 4.270276 0.000000 36 H 8.627895 6.802998 5.447239 4.512421 5.835044 37 H 6.606758 10.721790 7.258436 7.012642 10.093022 38 H 4.580436 12.512624 9.268519 8.910901 11.481811 39 H 2.671448 14.645981 11.610839 11.086346 13.184354 40 H 2.675276 13.315991 11.387306 10.302281 11.067008 41 H 4.599753 10.897832 8.956881 7.881698 8.944109 42 H 10.903754 4.577945 3.837271 4.513204 6.150193 43 H 10.709386 5.129626 2.774510 4.495296 7.253130 36 37 38 39 40 36 H 0.000000 37 H 5.547631 0.000000 38 H 6.613718 2.227139 0.000000 39 H 8.327621 4.673631 2.454600 0.000000 40 H 6.537001 6.330202 4.959237 4.302700 0.000000 41 H 4.105659 4.793292 4.299219 4.958889 2.482717 42 H 2.690142 7.099935 8.486490 10.398137 8.904981 43 H 3.324928 6.069895 7.675516 9.790197 9.063112 41 42 43 41 H 0.000000 42 H 6.544709 0.000000 43 H 6.694959 1.782985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158019 0.0582638 0.0551312 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9227813792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.009582 0.003818 -0.001101 Rot= 1.000000 -0.000065 0.000030 0.000371 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 4.00D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2331 1652. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1960 1841. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53065670 A.U. after 11 cycles NFock= 11 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 0.000136092 -0.000087335 -0.000184793 2 9 0.000090836 0.000091136 0.000081926 3 9 0.000073666 0.000005725 0.000072253 4 8 0.000282607 -0.000199468 0.000199770 5 1 -0.000276599 -0.000000403 -0.000021423 6 7 0.000045730 0.000272394 0.000229702 7 7 0.000168786 -0.000264017 -0.000162558 8 7 -0.000170855 -0.000063240 0.000452239 9 7 0.000042415 -0.000005675 0.000082201 10 7 0.000004256 -0.000115603 -0.000011670 11 6 -0.000079762 0.000190596 -0.000454476 12 6 -0.000001333 -0.000111309 0.000028349 13 6 -0.000029793 -0.000001191 -0.000113915 14 6 0.000099981 0.000214963 -0.000264387 15 6 0.000045524 -0.000095740 0.000195304 16 6 -0.000022408 0.000031910 0.000096816 17 6 -0.000145143 -0.000103166 -0.000054251 18 6 0.000081257 0.000045180 0.000058757 19 6 -0.000015501 -0.000046925 -0.000051263 20 6 -0.000113531 0.000002882 -0.000139683 21 6 -0.000090120 0.000008416 0.000184453 22 6 -0.000145245 0.000067888 -0.000021457 23 6 -0.000083308 0.000034297 0.000050339 24 6 0.000067592 0.000034540 -0.000138642 25 6 0.000029097 -0.000084425 -0.000012985 26 6 -0.000035536 0.000081191 0.000067071 27 6 0.000041846 -0.000020707 -0.000165592 28 6 -0.000030571 -0.000051464 0.000126684 29 6 0.000027437 -0.000092307 -0.000080459 30 6 -0.000031136 0.000087115 0.000079838 31 6 0.000008708 0.000218925 -0.000040220 32 1 0.000021908 0.000025097 -0.000058750 33 1 -0.000017535 -0.000038748 0.000020314 34 1 0.000025826 -0.000041352 -0.000112172 35 1 -0.000007594 0.000020200 -0.000020152 36 1 0.000010168 0.000011342 -0.000002068 37 1 -0.000014383 -0.000001634 0.000027896 38 1 0.000008796 -0.000047151 -0.000013444 39 1 -0.000002969 -0.000019827 0.000027992 40 1 -0.000007586 0.000036965 0.000015782 41 1 0.000008676 0.000001030 -0.000014809 42 1 0.000003761 0.000041134 0.000007754 43 1 -0.000004056 -0.000031241 0.000033729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454476 RMS 0.000114071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356042 RMS 0.000076636 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.85D-05 DEPred=-2.01D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 4.2426D-01 8.9872D-02 Trust test= 9.21D-01 RLast= 3.00D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00876 0.01106 0.01136 0.01177 Eigenvalues --- 0.01415 0.01454 0.01548 0.01614 0.01688 Eigenvalues --- 0.01703 0.01783 0.01820 0.01829 0.02012 Eigenvalues --- 0.02038 0.02067 0.02067 0.02129 0.02130 Eigenvalues --- 0.02137 0.02168 0.02171 0.02172 0.02198 Eigenvalues --- 0.02203 0.02206 0.02219 0.02251 0.02274 Eigenvalues --- 0.02304 0.02326 0.02452 0.02485 0.02510 Eigenvalues --- 0.02618 0.03214 0.04327 0.05488 0.06443 Eigenvalues --- 0.07251 0.08216 0.09475 0.12730 0.13649 Eigenvalues --- 0.15957 0.15968 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16021 Eigenvalues --- 0.16526 0.17178 0.19685 0.22000 0.22075 Eigenvalues --- 0.22960 0.23136 0.23503 0.23633 0.23703 Eigenvalues --- 0.23869 0.23957 0.24815 0.24942 0.24961 Eigenvalues --- 0.24980 0.24994 0.24999 0.25000 0.25709 Eigenvalues --- 0.26692 0.27439 0.27605 0.28104 0.33907 Eigenvalues --- 0.34330 0.34517 0.34946 0.34966 0.35293 Eigenvalues --- 0.35351 0.35368 0.35439 0.35520 0.35522 Eigenvalues --- 0.35656 0.35767 0.35799 0.35879 0.36122 Eigenvalues --- 0.39675 0.40971 0.41595 0.42332 0.42416 Eigenvalues --- 0.43632 0.43941 0.44356 0.45354 0.45442 Eigenvalues --- 0.46016 0.46599 0.46620 0.46713 0.48119 Eigenvalues --- 0.48641 0.49303 0.51532 0.51763 0.51992 Eigenvalues --- 0.53294 0.53835 0.54125 0.55676 0.57019 Eigenvalues --- 0.59283 0.62726 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.91475574D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04311 -0.04311 Iteration 1 RMS(Cart)= 0.00316112 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35678 0.00004 0.00000 0.00005 0.00005 3.35683 R2 3.20447 0.00008 0.00000 0.00011 0.00011 3.20458 R3 2.53781 -0.00015 0.00001 -0.00012 -0.00012 2.53769 R4 2.57517 0.00009 0.00004 0.00048 0.00052 2.57570 R5 1.82603 0.00027 0.00005 0.00059 0.00064 1.82667 R6 2.66495 0.00018 -0.00002 0.00016 0.00014 2.66509 R7 2.56924 -0.00004 -0.00001 -0.00013 -0.00014 2.56910 R8 2.49179 0.00012 0.00000 0.00018 0.00018 2.49197 R9 2.55472 0.00028 -0.00000 0.00039 0.00038 2.55511 R10 2.49548 -0.00002 0.00001 0.00001 0.00002 2.49550 R11 2.54924 -0.00001 0.00000 -0.00002 -0.00002 2.54922 R12 2.72203 -0.00006 -0.00000 -0.00011 -0.00011 2.72192 R13 2.53005 -0.00007 0.00002 0.00004 0.00006 2.53011 R14 2.54010 -0.00014 -0.00002 -0.00035 -0.00037 2.53973 R15 2.19679 -0.00005 -0.00000 -0.00004 -0.00005 2.19674 R16 2.04355 0.00007 0.00001 0.00019 0.00020 2.04375 R17 2.04138 0.00005 0.00001 0.00015 0.00016 2.04154 R18 2.92602 -0.00005 -0.00001 -0.00014 -0.00015 2.92587 R19 2.05650 0.00004 0.00001 0.00014 0.00016 2.05666 R20 2.06611 0.00004 0.00001 0.00014 0.00016 2.06626 R21 2.96857 -0.00014 -0.00009 -0.00087 -0.00096 2.96761 R22 2.78862 0.00001 0.00004 0.00023 0.00028 2.78890 R23 2.64274 0.00003 0.00001 0.00013 0.00014 2.64288 R24 2.63774 0.00000 -0.00006 -0.00024 -0.00029 2.63745 R25 2.62280 0.00003 0.00000 0.00007 0.00007 2.62287 R26 2.04710 0.00005 0.00001 0.00013 0.00013 2.04724 R27 2.64353 0.00003 -0.00002 -0.00011 -0.00013 2.64340 R28 2.59654 -0.00010 0.00003 0.00004 0.00007 2.59661 R29 2.05724 0.00003 0.00001 0.00010 0.00011 2.05735 R30 2.57819 -0.00004 0.00001 0.00003 0.00004 2.57823 R31 2.61971 -0.00019 0.00001 -0.00033 -0.00032 2.61939 R32 2.05005 0.00001 0.00001 0.00008 0.00009 2.05013 R33 2.63966 -0.00000 0.00001 0.00013 0.00014 2.63979 R34 2.04326 0.00002 0.00001 0.00008 0.00009 2.04335 R35 2.78151 -0.00003 -0.00000 -0.00007 -0.00008 2.78143 R36 2.64871 -0.00003 -0.00001 -0.00009 -0.00010 2.64861 R37 2.64929 0.00006 -0.00001 0.00005 0.00004 2.64932 R38 2.61913 -0.00007 0.00001 -0.00008 -0.00007 2.61906 R39 2.05026 0.00005 0.00001 0.00016 0.00017 2.05043 R40 2.64868 0.00004 -0.00001 0.00003 0.00002 2.64870 R41 2.04948 0.00003 0.00001 0.00011 0.00012 2.04960 R42 2.64918 -0.00000 -0.00001 -0.00003 -0.00004 2.64914 R43 2.70274 -0.00001 0.00001 0.00003 0.00004 2.70278 R44 2.61846 -0.00007 0.00001 -0.00005 -0.00004 2.61842 R45 2.04971 0.00004 0.00001 0.00012 0.00013 2.04983 R46 2.04890 0.00001 0.00001 0.00007 0.00008 2.04898 A1 1.55397 -0.00012 0.00002 -0.00023 -0.00021 1.55376 A2 1.89785 -0.00009 -0.00003 -0.00051 -0.00054 1.89731 A3 1.78594 0.00032 0.00000 0.00106 0.00107 1.78701 A4 1.78326 0.00031 0.00001 0.00115 0.00116 1.78442 A5 1.91547 -0.00019 -0.00001 -0.00060 -0.00061 1.91486 A6 2.10872 0.00009 0.00001 0.00034 0.00035 2.10907 A7 2.25838 0.00010 0.00000 0.00027 0.00027 2.25865 A8 1.96060 -0.00009 0.00003 -0.00021 -0.00018 1.96043 A9 2.01367 -0.00036 -0.00001 -0.00133 -0.00134 2.01233 A10 2.14972 0.00017 0.00000 0.00063 0.00063 2.15035 A11 2.11978 0.00018 0.00001 0.00069 0.00069 2.12047 A12 1.92642 -0.00009 0.00000 -0.00028 -0.00028 1.92614 A13 2.21513 0.00004 -0.00001 0.00008 0.00007 2.21519 A14 2.14164 0.00004 0.00001 0.00020 0.00021 2.14185 A15 1.96513 -0.00002 0.00001 -0.00006 -0.00005 1.96508 A16 1.87585 0.00001 -0.00003 -0.00004 -0.00006 1.87578 A17 1.91006 0.00002 0.00001 0.00013 0.00014 1.91020 A18 1.91809 0.00001 -0.00002 -0.00008 -0.00010 1.91799 A19 1.88122 -0.00002 0.00000 -0.00015 -0.00015 1.88107 A20 1.91337 0.00000 0.00003 0.00022 0.00024 1.91361 A21 1.83687 0.00001 0.00004 0.00043 0.00047 1.83734 A22 1.94559 0.00009 -0.00000 0.00068 0.00068 1.94627 A23 1.95717 -0.00013 0.00014 -0.00058 -0.00045 1.95673 A24 1.92830 -0.00003 -0.00005 0.00005 0.00000 1.92830 A25 1.94817 0.00010 -0.00003 0.00021 0.00018 1.94835 A26 1.84978 -0.00004 -0.00009 -0.00076 -0.00086 1.84892 A27 2.09134 0.00015 0.00008 0.00081 0.00089 2.09223 A28 2.12006 -0.00011 -0.00009 -0.00069 -0.00077 2.11928 A29 2.07015 -0.00004 0.00001 -0.00016 -0.00015 2.07001 A30 2.08363 -0.00004 -0.00003 -0.00028 -0.00032 2.08331 A31 2.13044 0.00008 0.00004 0.00057 0.00061 2.13105 A32 2.06696 -0.00005 -0.00001 -0.00040 -0.00041 2.06655 A33 2.06870 0.00001 0.00000 0.00004 0.00004 2.06874 A34 2.09052 -0.00003 -0.00002 -0.00017 -0.00019 2.09033 A35 2.12199 0.00002 0.00001 0.00020 0.00021 2.12220 A36 2.04764 0.00001 0.00004 0.00033 0.00037 2.04800 A37 2.07855 0.00001 -0.00003 -0.00013 -0.00016 2.07839 A38 2.15449 -0.00001 -0.00002 -0.00017 -0.00018 2.15431 A39 2.13541 -0.00001 -0.00008 -0.00077 -0.00085 2.13456 A40 2.06957 -0.00009 -0.00009 -0.00079 -0.00088 2.06869 A41 2.11030 0.00003 0.00004 0.00008 0.00012 2.11043 A42 2.10236 0.00006 0.00006 0.00072 0.00078 2.10314 A43 2.23362 -0.00031 0.00010 -0.00085 -0.00075 2.23286 A44 2.04306 0.00015 -0.00008 0.00022 0.00015 2.04321 A45 2.00645 0.00016 -0.00002 0.00062 0.00060 2.00704 A46 1.96408 0.00013 -0.00004 0.00027 0.00024 1.96432 A47 2.19047 -0.00020 0.00007 -0.00044 -0.00037 2.19010 A48 2.12754 0.00007 -0.00003 0.00013 0.00011 2.12765 A49 1.94560 0.00000 -0.00001 0.00002 0.00001 1.94561 A50 2.10048 0.00002 0.00002 0.00018 0.00020 2.10068 A51 2.23703 -0.00003 -0.00001 -0.00018 -0.00019 2.23684 A52 2.00045 0.00007 -0.00001 0.00015 0.00014 2.00059 A53 2.09225 -0.00005 0.00000 -0.00012 -0.00011 2.09213 A54 2.19042 -0.00002 0.00001 -0.00004 -0.00003 2.19039 A55 2.12471 0.00001 0.00002 0.00012 0.00014 2.12485 A56 2.08108 -0.00001 -0.00001 -0.00007 -0.00008 2.08100 A57 2.07739 -0.00001 -0.00001 -0.00005 -0.00006 2.07733 A58 2.10705 -0.00000 0.00001 -0.00000 0.00000 2.10706 A59 2.10554 -0.00001 -0.00001 -0.00006 -0.00007 2.10547 A60 2.07057 0.00001 0.00000 0.00006 0.00006 2.07063 A61 2.09081 0.00003 0.00001 0.00014 0.00015 2.09096 A62 2.10116 -0.00001 0.00001 -0.00000 0.00000 2.10117 A63 2.09121 -0.00002 -0.00002 -0.00013 -0.00015 2.09106 A64 2.09319 -0.00004 -0.00002 -0.00020 -0.00021 2.09298 A65 2.09336 0.00006 0.00001 0.00024 0.00024 2.09361 A66 2.09663 -0.00002 0.00001 -0.00004 -0.00003 2.09660 A67 2.09117 0.00002 0.00001 0.00012 0.00013 2.09130 A68 2.09097 -0.00002 -0.00002 -0.00015 -0.00017 2.09080 A69 2.10104 0.00000 0.00000 0.00004 0.00004 2.10109 A70 2.10674 -0.00000 0.00000 -0.00001 -0.00001 2.10674 A71 2.07521 -0.00001 -0.00001 -0.00008 -0.00009 2.07511 A72 2.10123 0.00001 0.00001 0.00009 0.00010 2.10134 A73 3.14301 -0.00023 0.00017 -0.01089 -0.01072 3.13229 A74 3.14168 -0.00002 0.00003 -0.00098 -0.00095 3.14073 D1 -0.00615 0.00005 -0.00023 0.00180 0.00158 -0.00458 D2 3.08564 0.00003 -0.00013 0.00116 0.00103 3.08667 D3 -0.00104 -0.00005 0.00025 -0.00162 -0.00137 -0.00241 D4 3.12900 -0.00002 0.00008 -0.00059 -0.00052 3.12848 D5 -2.90772 0.00002 0.00026 0.00158 0.00184 -2.90588 D6 -0.81681 0.00004 0.00022 0.00227 0.00250 -0.81432 D7 1.25408 -0.00003 0.00020 0.00137 0.00157 1.25565 D8 0.00197 0.00007 -0.00010 0.00197 0.00187 0.00385 D9 3.13768 -0.00001 0.00001 -0.00040 -0.00039 3.13728 D10 -0.00478 -0.00003 0.00004 -0.00093 -0.00089 -0.00567 D11 3.13601 -0.00003 0.00001 -0.00097 -0.00097 3.13504 D12 -0.00451 0.00004 -0.00007 0.00140 0.00132 -0.00319 D13 -3.11164 0.00003 -0.00006 0.00093 0.00087 -3.11077 D14 0.00156 -0.00007 0.00011 -0.00212 -0.00201 -0.00045 D15 -3.13425 0.00001 0.00000 0.00021 0.00021 -3.13404 D16 0.00618 -0.00001 0.00002 -0.00029 -0.00027 0.00590 D17 -3.13465 -0.00001 0.00005 -0.00025 -0.00020 -3.13485 D18 3.10947 0.00000 0.00001 0.00022 0.00023 3.10970 D19 -0.03136 0.00000 0.00004 0.00027 0.00031 -0.03105 D20 1.78823 0.00001 -0.00004 0.00030 0.00026 1.78849 D21 -0.32652 0.00001 0.00000 0.00046 0.00046 -0.32606 D22 -2.40320 -0.00001 -0.00002 0.00015 0.00013 -2.40307 D23 -1.31139 0.00000 -0.00002 -0.00025 -0.00027 -1.31166 D24 2.85705 0.00000 0.00002 -0.00009 -0.00008 2.85697 D25 0.78037 -0.00002 -0.00000 -0.00040 -0.00041 0.77996 D26 0.01190 -0.00004 0.00014 -0.00147 -0.00133 0.01057 D27 -3.08194 -0.00001 0.00005 -0.00084 -0.00079 -3.08274 D28 -0.01300 0.00000 0.00005 0.00022 0.00027 -0.01273 D29 3.14039 0.00001 -0.00004 0.00052 0.00048 3.14087 D30 1.13519 0.00007 -0.00022 0.00045 0.00023 1.13542 D31 -0.96713 -0.00004 -0.00021 -0.00065 -0.00086 -0.96800 D32 -3.02075 -0.00002 -0.00004 0.00013 0.00009 -3.02066 D33 -3.05754 0.00007 -0.00026 0.00031 0.00005 -3.05749 D34 1.12333 -0.00004 -0.00025 -0.00079 -0.00105 1.12228 D35 -0.93029 -0.00002 -0.00008 -0.00001 -0.00009 -0.93039 D36 -0.97317 0.00007 -0.00024 0.00044 0.00020 -0.97298 D37 -3.07550 -0.00004 -0.00023 -0.00067 -0.00090 -3.07640 D38 1.15407 -0.00003 -0.00007 0.00012 0.00005 1.15412 D39 -0.05573 -0.00007 0.00033 0.00049 0.00082 -0.05490 D40 -3.13514 -0.00005 0.00032 0.00120 0.00151 -3.13363 D41 1.98026 -0.00001 0.00035 0.00148 0.00183 1.98208 D42 -1.09916 0.00000 0.00033 0.00219 0.00252 -1.09665 D43 -2.18975 0.00006 0.00022 0.00130 0.00152 -2.18823 D44 1.01402 0.00007 0.00021 0.00201 0.00221 1.01623 D45 0.11408 -0.00004 0.00008 -0.00213 -0.00204 0.11203 D46 -3.01529 -0.00002 0.00015 -0.00121 -0.00106 -3.01635 D47 -1.94218 -0.00003 -0.00004 -0.00243 -0.00246 -1.94465 D48 1.21164 -0.00002 0.00003 -0.00151 -0.00148 1.21016 D49 2.24070 -0.00002 0.00010 -0.00213 -0.00203 2.23867 D50 -0.88867 -0.00001 0.00017 -0.00122 -0.00105 -0.88971 D51 -3.10491 0.00001 0.00003 0.00041 0.00044 -3.10447 D52 -0.03501 -0.00004 -0.00005 -0.00137 -0.00143 -0.03644 D53 -0.02372 -0.00001 0.00004 -0.00030 -0.00026 -0.02398 D54 3.04618 -0.00005 -0.00004 -0.00208 -0.00212 3.04406 D55 0.06289 -0.00001 -0.00014 -0.00111 -0.00125 0.06164 D56 -3.12506 -0.00001 0.00001 -0.00076 -0.00075 -3.12581 D57 -3.01726 0.00000 -0.00016 -0.00044 -0.00060 -3.01787 D58 0.07797 -0.00000 -0.00001 -0.00009 -0.00010 0.07787 D59 -3.13871 -0.00001 0.00002 -0.00046 -0.00044 -3.13915 D60 -0.06471 0.00002 -0.00002 0.00066 0.00064 -0.06407 D61 0.07197 0.00002 0.00010 0.00121 0.00131 0.07328 D62 -3.13722 0.00006 0.00006 0.00234 0.00239 -3.13483 D63 -3.11288 0.00002 -0.00007 0.00060 0.00054 -3.11234 D64 0.10204 0.00001 -0.00003 0.00024 0.00021 0.10225 D65 0.09714 -0.00001 -0.00003 -0.00054 -0.00057 0.09657 D66 -2.97113 -0.00002 0.00001 -0.00091 -0.00090 -2.97203 D67 -0.04206 -0.00001 0.00006 0.00012 0.00018 -0.04188 D68 3.02274 0.00001 0.00002 0.00050 0.00053 3.02327 D69 3.04915 0.00000 0.00011 0.00053 0.00063 3.04978 D70 -0.04499 0.00001 -0.00005 0.00020 0.00015 -0.04484 D71 0.07728 0.00000 0.00003 0.00040 0.00043 0.07771 D72 -3.11850 -0.00002 0.00013 -0.00029 -0.00016 -3.11866 D73 -3.07633 -0.00001 -0.00004 -0.00050 -0.00054 -3.07687 D74 0.01108 -0.00003 0.00006 -0.00119 -0.00113 0.00995 D75 0.00816 0.00004 -0.00023 0.00118 0.00096 0.00911 D76 3.13719 0.00003 -0.00013 0.00086 0.00074 3.13792 D77 -3.12075 0.00000 -0.00004 0.00006 0.00001 -3.12074 D78 0.00828 -0.00001 0.00006 -0.00027 -0.00021 0.00807 D79 -3.04954 -0.00001 0.00004 -0.00098 -0.00094 -3.05048 D80 0.09103 -0.00001 0.00003 -0.00085 -0.00082 0.09021 D81 0.10523 -0.00000 -0.00007 -0.00065 -0.00071 0.10451 D82 -3.03739 -0.00000 -0.00008 -0.00051 -0.00059 -3.03798 D83 -3.13850 0.00000 -0.00000 0.00007 0.00007 -3.13844 D84 0.01151 0.00000 -0.00000 0.00007 0.00007 0.01159 D85 0.00411 -0.00000 0.00001 -0.00006 -0.00005 0.00406 D86 -3.12906 -0.00000 0.00001 -0.00006 -0.00005 -3.12910 D87 3.13882 -0.00000 0.00000 -0.00009 -0.00009 3.13873 D88 -0.00182 -0.00000 0.00000 -0.00016 -0.00015 -0.00197 D89 -0.00377 0.00000 -0.00001 0.00004 0.00003 -0.00374 D90 3.13878 -0.00000 -0.00001 -0.00003 -0.00003 3.13874 D91 -0.00154 0.00000 -0.00000 0.00004 0.00003 -0.00150 D92 -3.14014 0.00000 -0.00000 0.00003 0.00003 -3.14011 D93 3.13180 0.00000 -0.00000 0.00003 0.00003 3.13182 D94 -0.00680 0.00000 -0.00000 0.00002 0.00002 -0.00678 D95 -0.00143 0.00000 -0.00000 0.00002 0.00001 -0.00142 D96 -3.14149 -0.00000 -0.00000 -0.00001 -0.00001 -3.14151 D97 3.13718 0.00000 -0.00001 0.00002 0.00002 3.13720 D98 -0.00288 -0.00000 -0.00000 -0.00001 -0.00001 -0.00288 D99 0.00177 -0.00000 0.00000 -0.00004 -0.00003 0.00174 D100 -3.14064 -0.00000 0.00000 -0.00001 -0.00001 -3.14065 D101 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D102 -0.00059 0.00000 -0.00000 0.00002 0.00002 -0.00057 D103 0.00086 0.00000 0.00000 0.00001 0.00001 0.00087 D104 3.14148 0.00000 0.00000 0.00008 0.00008 3.14156 D105 -3.13991 -0.00000 0.00000 -0.00002 -0.00001 -3.13992 D106 0.00072 0.00000 0.00000 0.00005 0.00005 0.00077 Item Value Threshold Converged? Maximum Force 0.000356 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.020211 0.000006 NO RMS Displacement 0.003162 0.000004 NO Predicted change in Energy=-3.957916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183442 5.341845 7.724409 2 9 0 -0.327242 7.430055 1.443786 3 9 0 2.959737 10.171823 4.814302 4 8 0 2.713599 5.928558 5.036880 5 1 0 1.762937 5.754855 5.015823 6 7 0 5.162393 6.081968 1.615787 7 7 0 4.922617 8.143642 2.520507 8 7 0 4.748207 7.187483 3.460466 9 7 0 1.882579 7.712839 8.753873 10 7 0 -0.100906 9.163644 15.952329 11 6 0 5.167143 7.429640 1.436861 12 6 0 4.890637 5.968198 2.901152 13 6 0 4.416045 7.537928 4.817501 14 6 0 2.916978 7.320448 5.138047 15 6 0 2.017434 8.109323 4.120880 16 6 0 1.205588 7.410759 3.221510 17 6 0 0.448537 8.117551 2.297522 18 6 0 0.418127 9.516033 2.291382 19 6 0 1.257748 10.169373 3.161002 20 6 0 2.060977 9.501911 4.038919 21 6 0 2.565931 7.837448 6.475032 22 6 0 2.203777 7.113750 7.600392 23 6 0 1.742775 5.489997 9.355228 24 6 0 1.633548 6.829632 9.735796 25 6 0 1.264720 7.309703 11.077398 26 6 0 1.101840 6.430118 12.156397 27 6 0 0.750509 6.904880 13.410199 28 6 0 0.556856 8.279254 13.605579 29 6 0 0.720722 9.167798 12.533729 30 6 0 1.071738 8.682845 11.284122 31 6 0 0.194346 8.772742 14.898123 32 1 0 5.363256 7.899778 0.482835 33 1 0 4.787367 5.051878 3.464018 34 1 0 1.196349 6.328434 3.175290 35 1 0 -0.306385 10.026829 1.659363 36 1 0 2.577151 8.914278 6.606505 37 1 0 1.574134 4.608317 9.958050 38 1 0 1.256022 5.363725 12.028551 39 1 0 0.627256 6.219452 14.241681 40 1 0 0.571205 10.231120 12.687417 41 1 0 1.200894 9.361711 10.448594 42 1 0 4.676547 8.585292 4.957667 43 1 0 4.997866 6.919144 5.506092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078868 0.000000 3 F 5.692104 5.448110 0.000000 4 O 2.801448 4.940803 4.256222 0.000000 5 H 2.771974 4.464817 4.580672 0.966630 0.000000 6 N 6.836461 5.655353 5.639956 4.209989 4.819082 7 N 6.514119 5.406436 3.637019 4.014784 4.681505 8 N 5.307128 5.466811 3.733334 2.865240 3.658332 9 N 2.602293 7.642032 4.767295 4.205983 4.221497 10 N 9.355376 14.613499 11.594810 11.727499 11.606072 11 C 7.265991 5.494390 4.878454 4.607957 5.215602 12 C 5.566420 5.611347 5.005895 3.049984 3.781516 13 C 4.272869 5.821714 3.009692 2.352981 3.202759 14 C 3.337995 4.917778 2.870014 1.410303 1.948803 15 C 4.546637 3.622947 2.371219 2.465651 2.531642 16 C 5.051009 2.347391 3.638338 2.786859 2.504439 17 C 6.337629 1.342888 4.106134 4.174479 3.833946 18 C 7.075165 2.371772 3.640737 5.067241 4.835034 19 C 6.707206 3.600678 2.372799 4.860343 4.814930 20 C 5.559135 4.090342 1.363000 3.767054 3.883762 21 C 2.816962 5.818063 2.891785 2.394566 2.666700 22 C 1.776356 6.664076 4.205423 2.869877 2.953123 23 C 1.695791 8.404744 6.634795 4.447804 4.347527 24 C 2.561556 8.541817 6.095091 4.904921 4.842523 25 C 3.994878 9.765004 7.091628 6.363542 6.277616 26 C 4.690066 10.853671 8.447396 7.316888 7.202835 27 C 6.068326 12.026321 9.457434 8.655599 8.533060 28 C 6.772172 12.223419 9.308180 9.143299 9.033888 29 C 6.317201 11.274077 8.100050 8.406365 8.321857 30 C 5.006968 10.017926 6.902186 7.022097 6.952874 31 C 8.196934 13.531225 10.549326 10.567882 10.451219 32 H 8.312318 5.790150 5.449834 5.625453 6.173409 33 H 5.001544 5.991351 5.601547 2.746448 3.471232 34 H 4.758381 2.555975 4.535144 2.434638 2.009372 35 H 8.058107 2.605790 4.543370 6.109316 5.813577 36 H 3.763907 6.106725 2.222563 3.375925 3.629762 37 H 2.428677 9.168977 7.702639 5.221047 5.076988 38 H 4.402979 10.900169 8.835488 7.164288 7.041896 39 H 6.757717 12.890413 10.485094 9.442765 9.307098 40 H 7.150928 11.622066 8.227670 9.035077 8.961614 41 H 4.954382 9.335580 5.957773 6.584942 6.545250 42 H 4.938662 6.222526 2.342023 3.304191 4.062497 43 H 3.915327 6.717152 3.900316 2.533633 3.472852 6 7 8 9 10 6 N 0.000000 7 N 2.264180 0.000000 8 N 2.190104 1.352103 0.000000 9 N 8.023042 6.948545 6.042183 0.000000 10 N 15.579970 14.376718 13.544952 7.606366 0.000000 11 C 1.359507 1.320560 2.080656 8.025412 15.538916 12 C 1.318696 2.208726 1.348990 6.807829 14.333862 13 C 3.595529 2.428927 1.440377 4.684450 12.125600 14 C 4.356838 3.398787 2.487037 3.781290 11.377772 15 C 4.502935 3.316995 2.956866 4.651883 12.065743 16 C 4.472173 3.852899 3.557682 5.581811 12.917170 17 C 5.179652 4.479709 4.550234 6.626065 13.705836 18 C 5.895531 4.714486 5.053563 6.867308 13.675344 19 C 5.860104 4.236164 4.600506 6.140455 12.902537 20 C 5.214054 3.512756 3.593381 5.046127 12.112700 21 C 5.782351 4.613675 3.777882 2.382355 9.934282 22 C 6.755256 5.853034 4.859891 1.338878 8.903284 23 C 8.481932 7.991661 6.830981 2.306989 7.772810 24 C 8.885173 8.037723 7.014907 1.343966 6.863033 25 C 10.306370 9.343235 8.376590 2.437834 5.391380 26 C 11.301051 10.506421 9.459852 3.719152 4.829892 27 C 12.619432 11.727165 10.726538 4.859604 3.505616 28 C 13.030509 11.914575 11.030988 5.061365 2.592688 29 C 12.184098 10.907311 10.122568 4.213565 3.515951 30 C 10.815485 9.587542 8.772806 2.828522 4.837190 31 C 14.434064 13.264905 12.412521 6.459515 1.162466 32 H 2.151362 2.098985 3.122810 8.975530 16.454776 33 H 2.148880 3.235353 2.135966 6.595534 14.027107 34 H 4.268758 4.196283 3.665376 5.788616 13.151958 35 H 6.743245 5.624093 6.070812 7.776772 14.320481 36 H 6.293864 4.773937 4.194385 2.556771 9.725152 37 H 9.200033 8.889764 7.677593 3.344135 7.712856 38 H 11.144562 10.562895 9.430457 4.078532 5.628203 39 H 13.416392 12.630858 11.582483 5.824266 3.482069 40 H 12.683669 11.254262 10.575807 4.851207 3.500126 41 H 10.220991 8.842482 8.132934 2.460803 5.659064 42 H 4.203669 2.489047 2.049540 4.793601 12.001714 43 H 3.982763 3.227813 2.078201 4.569798 11.838882 11 12 13 14 15 11 C 0.000000 12 C 2.087204 0.000000 13 C 3.464766 2.522238 0.000000 14 C 4.332891 3.275303 1.548305 0.000000 15 C 4.193637 3.785162 2.562246 1.570392 0.000000 16 C 4.345026 3.970290 3.587533 2.571017 1.398553 17 C 4.845535 4.971554 4.735755 3.846707 2.405439 18 C 5.257033 5.741281 5.126160 4.378168 2.807789 19 C 5.075645 5.560151 4.432080 3.844233 2.396309 20 C 4.551184 4.667828 3.163821 2.588359 1.395678 21 C 5.684697 4.655209 2.502008 1.475823 2.432447 22 C 6.846199 5.533025 3.580298 2.571872 3.623934 23 C 8.842458 7.196722 5.650784 4.744884 5.859583 24 C 9.039836 7.619912 5.695050 4.798686 5.771678 25 C 10.401118 9.044220 7.012078 6.164897 7.042664 26 C 11.508006 10.011389 8.128382 7.303742 8.259999 27 C 12.772739 11.333936 9.363298 8.561237 9.452366 28 C 13.040487 11.777411 9.626693 8.842431 9.598004 29 C 12.080246 10.973248 8.709309 7.932992 8.577754 30 C 10.738316 9.603514 7.369696 6.560128 7.248125 31 C 14.413127 13.185141 10.998475 10.236258 10.950468 32 H 1.081506 3.130915 4.451682 5.290642 4.947100 33 H 3.147594 1.080335 2.854862 3.383361 4.177554 34 H 4.472359 3.721920 3.811321 2.792323 2.177127 35 H 6.062541 6.709960 6.202403 5.460385 3.890505 36 H 5.969710 5.268895 2.911427 2.193661 2.671997 37 H 9.668519 7.915067 6.563865 5.691337 6.821006 38 H 11.478187 9.843029 8.167750 7.352998 8.405315 39 H 13.639595 12.118050 10.242484 9.451517 10.389169 40 H 12.471807 11.515250 9.163605 8.424230 8.943107 41 H 10.033711 9.060575 6.735918 5.942525 6.501937 42 H 3.737953 3.335306 1.088338 2.174500 2.828010 43 H 4.104620 2.775159 1.093420 2.150952 3.495470 16 17 18 19 20 16 C 0.000000 17 C 1.387961 0.000000 18 C 2.432573 1.398826 0.000000 19 C 2.759771 2.368626 1.374064 0.000000 20 C 2.402658 2.747523 2.398549 1.364339 0.000000 21 C 3.552183 4.691845 4.993359 4.258171 2.993337 22 C 4.501023 5.675290 6.094678 5.471745 4.290431 23 C 6.449837 7.641355 8.237814 7.778191 6.667822 24 C 6.554142 7.641394 8.007078 7.383970 6.306995 25 C 7.856760 8.854659 9.098279 8.417071 7.414849 26 C 8.989139 10.023555 10.358999 9.742868 8.732085 27 C 10.211385 11.182725 11.426140 10.768484 9.812379 28 C 10.440499 11.309732 11.382439 10.637340 9.761059 29 C 9.488925 10.293543 10.252731 9.441375 8.606377 30 C 8.163445 9.025903 9.054876 8.260112 7.358155 31 C 11.799190 12.620183 12.630616 11.867663 11.042568 32 H 5.002568 5.243565 5.507941 5.401744 5.110539 33 H 4.295610 5.439164 6.355628 6.224049 5.250381 34 H 1.083351 2.128530 3.398193 3.841456 3.400646 35 H 3.401498 2.149999 1.088705 2.172958 3.397385 36 H 3.949677 4.871663 4.862487 3.897125 2.684073 37 H 7.305510 8.500905 9.176047 8.787794 7.695479 38 H 9.041950 10.145369 10.618672 10.086014 9.033646 39 H 11.099453 12.095356 12.398420 11.780528 10.813254 40 H 9.897488 10.603402 10.421724 9.551322 8.806117 41 H 7.485785 8.279731 8.196136 7.332431 6.468642 42 H 4.054790 5.017093 5.109745 4.174387 2.919845 43 H 4.454477 5.694514 6.168646 5.481963 4.177152 21 22 23 24 25 21 C 0.000000 22 C 1.386120 0.000000 23 C 3.805738 2.434861 0.000000 24 C 3.538024 2.228415 1.396919 0.000000 25 C 4.811801 3.606909 2.550634 1.471869 0.000000 26 C 6.033411 4.736961 3.023437 2.510306 1.401585 27 C 7.229244 5.992451 4.407865 3.779769 2.422861 28 C 7.421339 6.335062 5.220329 4.270350 2.798714 29 C 6.471664 5.545843 4.967261 3.758817 2.422674 30 C 5.106335 4.160942 3.790145 2.479384 1.401961 31 C 8.800435 7.748996 6.625536 5.700579 4.228962 32 H 6.613270 7.826862 9.881006 10.033605 11.375014 33 H 4.664802 5.294889 6.645889 7.241697 8.687368 34 H 3.878295 4.605775 6.260447 6.594132 7.963094 35 H 6.019490 7.076918 9.165601 8.900234 9.927261 36 H 1.084885 2.090244 4.469604 3.876674 4.928084 37 H 4.852047 3.497456 1.081293 2.233197 2.940436 38 H 6.219062 4.854834 2.720207 2.747387 2.166010 39 H 8.166836 6.884178 5.064969 4.657032 3.407007 40 H 6.949988 6.185556 5.912217 4.627177 3.407022 41 H 4.469440 3.764486 4.059464 2.665839 2.147138 42 H 2.704878 3.906920 6.125881 5.930658 7.121713 43 H 2.774245 3.497270 5.239650 5.405279 6.717765 26 27 28 29 30 26 C 0.000000 27 C 1.385948 0.000000 28 C 2.411730 1.401634 0.000000 29 C 2.789717 2.426908 1.401865 0.000000 30 C 2.415895 2.790081 2.411877 1.385608 0.000000 31 C 3.718668 2.451967 1.430249 2.454282 3.720067 32 H 12.513657 13.761686 13.980411 12.976326 11.648954 33 H 9.541494 10.892950 11.452704 10.758162 9.388496 34 H 8.982179 10.260819 10.630408 9.791251 8.444640 35 H 11.185131 12.204332 12.104184 10.956492 9.815371 36 H 6.256908 7.325609 7.312447 6.216316 4.919343 37 H 2.893916 4.227280 5.274002 5.305780 4.314238 38 H 1.085040 2.130646 3.387648 3.874626 3.406566 39 H 2.148958 1.084604 2.156934 3.408604 3.874665 40 H 3.874426 3.408583 2.157083 1.084725 2.148703 41 H 3.394207 3.874270 3.398978 2.148478 1.084273 42 H 8.321359 9.470103 9.583940 8.566480 7.282047 43 H 7.723000 8.973024 9.336711 8.528663 7.204912 31 32 33 34 35 31 C 0.000000 32 H 15.338847 0.000000 33 H 12.871652 4.162888 0.000000 34 H 12.016799 5.203993 3.822089 0.000000 35 H 13.307450 6.168743 7.345285 4.270172 0.000000 36 H 8.628367 6.803744 5.447790 4.512919 5.833246 37 H 6.606858 10.722447 7.259068 7.007664 10.087856 38 H 4.580720 12.514172 9.269243 8.905866 11.476311 39 H 2.671632 14.647834 11.611536 11.081550 13.178867 40 H 2.675091 13.317310 11.387347 10.300598 11.064803 41 H 4.599819 10.898571 8.956659 7.880465 8.942307 42 H 10.905867 4.578823 3.837744 4.514648 6.147068 43 H 10.710737 5.131107 2.775078 4.498122 7.251903 36 37 38 39 40 36 H 0.000000 37 H 5.547991 0.000000 38 H 6.614408 2.226839 0.000000 39 H 8.328271 4.673524 2.454702 0.000000 40 H 6.537231 6.330184 4.959296 4.302599 0.000000 41 H 4.105597 4.793193 4.299209 4.958867 2.482884 42 H 2.689677 7.102473 8.489752 10.401292 8.905708 43 H 3.324354 6.073038 7.678750 9.792973 9.062889 41 42 43 41 H 0.000000 42 H 6.544713 0.000000 43 H 6.694136 1.783274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3159086 0.0582713 0.0551439 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1472231452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.001481 -0.000603 0.000127 Rot= 1.000000 -0.000009 -0.000011 -0.000056 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2846 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 946 574. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53065600 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000450 -0.000060031 -0.000056609 2 9 0.000046211 0.000038453 0.000067305 3 9 -0.000026058 0.000081200 -0.000052734 4 8 -0.000055800 -0.000153324 0.000052729 5 1 0.000047194 0.000015551 -0.000049368 6 7 -0.000120454 -0.000126608 0.000040741 7 7 -0.000127722 0.000159851 -0.000010864 8 7 0.000027380 -0.000001446 -0.000034624 9 7 -0.000004766 0.000002409 -0.000079370 10 7 0.000014792 0.000295372 -0.000096210 11 6 0.000117499 -0.000053947 0.000243201 12 6 0.000061049 -0.000030705 -0.000183352 13 6 0.000035806 0.000002746 -0.000051692 14 6 0.000125736 0.000222057 -0.000118350 15 6 -0.000052000 -0.000170636 0.000021623 16 6 0.000014943 0.000034428 0.000043558 17 6 -0.000042165 -0.000137257 -0.000079435 18 6 0.000036438 0.000133941 0.000022708 19 6 0.000010192 -0.000075183 -0.000006716 20 6 -0.000058679 0.000157143 -0.000001515 21 6 -0.000043856 0.000017851 0.000078073 22 6 -0.000022764 0.000072405 0.000050785 23 6 0.000003078 0.000023011 0.000074991 24 6 0.000010110 -0.000069331 -0.000024003 25 6 0.000008082 -0.000016888 -0.000002852 26 6 -0.000020614 0.000019454 0.000054741 27 6 0.000004287 -0.000074741 0.000031070 28 6 -0.000000388 0.000394366 -0.000089214 29 6 0.000033260 -0.000062525 -0.000090949 30 6 -0.000015901 0.000097470 0.000023435 31 6 -0.000018728 -0.000649814 0.000186448 32 1 -0.000014629 -0.000009127 0.000036694 33 1 0.000008053 0.000008698 -0.000023354 34 1 0.000003560 -0.000018621 -0.000016987 35 1 -0.000003628 -0.000001418 0.000013553 36 1 0.000020888 -0.000040666 0.000017594 37 1 0.000001539 0.000018692 -0.000000408 38 1 -0.000006623 0.000012861 0.000013054 39 1 0.000002878 0.000003179 -0.000006637 40 1 0.000003966 -0.000001261 -0.000010158 41 1 -0.000001763 -0.000012811 0.000010571 42 1 0.000001847 -0.000047837 0.000020422 43 1 -0.000001804 0.000003036 -0.000017893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649814 RMS 0.000098252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682427 RMS 0.000066158 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= 6.99D-07 DEPred=-3.96D-06 R=-1.77D-01 Trust test=-1.77D-01 RLast= 1.52D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00799 0.01032 0.01136 0.01177 Eigenvalues --- 0.01325 0.01432 0.01549 0.01667 0.01690 Eigenvalues --- 0.01709 0.01784 0.01820 0.01985 0.02032 Eigenvalues --- 0.02066 0.02067 0.02098 0.02129 0.02136 Eigenvalues --- 0.02140 0.02171 0.02172 0.02192 0.02203 Eigenvalues --- 0.02206 0.02210 0.02244 0.02268 0.02279 Eigenvalues --- 0.02315 0.02443 0.02463 0.02509 0.02518 Eigenvalues --- 0.03190 0.04249 0.04704 0.05507 0.06939 Eigenvalues --- 0.07242 0.08114 0.09465 0.12351 0.12998 Eigenvalues --- 0.15656 0.15968 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16015 0.16026 Eigenvalues --- 0.16379 0.17180 0.19830 0.21963 0.22253 Eigenvalues --- 0.22888 0.23062 0.23462 0.23614 0.23693 Eigenvalues --- 0.23755 0.23909 0.24685 0.24915 0.24954 Eigenvalues --- 0.24981 0.24992 0.24999 0.25371 0.25564 Eigenvalues --- 0.26641 0.27564 0.28061 0.29093 0.33781 Eigenvalues --- 0.34275 0.34465 0.34937 0.35049 0.35250 Eigenvalues --- 0.35332 0.35365 0.35440 0.35475 0.35523 Eigenvalues --- 0.35584 0.35774 0.35805 0.35872 0.36085 Eigenvalues --- 0.39695 0.40989 0.41595 0.42327 0.42652 Eigenvalues --- 0.43488 0.43944 0.44279 0.45374 0.45444 Eigenvalues --- 0.46181 0.46556 0.46603 0.46655 0.48094 Eigenvalues --- 0.48629 0.49718 0.51361 0.51580 0.52025 Eigenvalues --- 0.52832 0.53860 0.54312 0.55860 0.57045 Eigenvalues --- 0.59440 0.63271 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.32326834D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55428 0.59299 -0.14727 Iteration 1 RMS(Cart)= 0.00162500 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35683 0.00005 -0.00002 0.00011 0.00009 3.35692 R2 3.20458 0.00005 -0.00005 0.00015 0.00011 3.20469 R3 2.53769 -0.00009 0.00008 -0.00017 -0.00010 2.53759 R4 2.57570 -0.00001 -0.00009 0.00019 0.00010 2.57580 R5 1.82667 -0.00005 -0.00012 0.00028 0.00016 1.82683 R6 2.66509 0.00014 -0.00013 0.00028 0.00015 2.66523 R7 2.56910 0.00004 0.00002 -0.00004 -0.00002 2.56908 R8 2.49197 -0.00020 -0.00008 0.00000 -0.00008 2.49189 R9 2.55511 -0.00007 -0.00018 0.00023 0.00005 2.55516 R10 2.49550 -0.00004 0.00001 -0.00003 -0.00002 2.49547 R11 2.54922 0.00010 0.00002 0.00005 0.00007 2.54929 R12 2.72192 -0.00006 0.00005 -0.00014 -0.00009 2.72183 R13 2.53011 -0.00006 0.00005 -0.00007 -0.00003 2.53008 R14 2.53973 0.00003 0.00010 -0.00017 -0.00007 2.53966 R15 2.19674 0.00001 0.00001 -0.00002 -0.00001 2.19673 R16 2.04375 -0.00004 -0.00006 0.00007 0.00002 2.04377 R17 2.04154 -0.00002 -0.00003 0.00006 0.00003 2.04156 R18 2.92587 -0.00003 0.00005 -0.00011 -0.00007 2.92581 R19 2.05666 -0.00004 -0.00002 0.00003 0.00000 2.05666 R20 2.06626 -0.00001 -0.00002 0.00006 0.00004 2.06630 R21 2.96761 0.00005 0.00011 -0.00026 -0.00015 2.96746 R22 2.78890 0.00008 0.00003 0.00011 0.00014 2.78904 R23 2.64288 -0.00002 -0.00002 0.00005 0.00003 2.64291 R24 2.63745 0.00022 -0.00006 0.00016 0.00010 2.63755 R25 2.62287 -0.00001 -0.00002 0.00004 0.00001 2.62288 R26 2.04724 0.00002 -0.00004 0.00009 0.00006 2.04729 R27 2.64340 0.00007 -0.00002 0.00003 0.00002 2.64341 R28 2.59661 -0.00007 0.00006 -0.00012 -0.00006 2.59655 R29 2.05735 -0.00001 -0.00002 0.00004 0.00002 2.05738 R30 2.57823 -0.00005 0.00003 -0.00006 -0.00003 2.57820 R31 2.61939 -0.00000 0.00018 -0.00026 -0.00008 2.61931 R32 2.05013 -0.00004 0.00000 -0.00002 -0.00002 2.05012 R33 2.63979 -0.00004 -0.00002 0.00001 -0.00001 2.63978 R34 2.04335 -0.00002 -0.00001 0.00002 0.00001 2.04336 R35 2.78143 0.00002 0.00002 -0.00002 0.00000 2.78143 R36 2.64861 0.00003 0.00002 -0.00003 -0.00000 2.64861 R37 2.64932 0.00004 -0.00005 0.00009 0.00003 2.64936 R38 2.61906 -0.00006 0.00006 -0.00012 -0.00006 2.61901 R39 2.05043 -0.00002 -0.00004 0.00007 0.00004 2.05046 R40 2.64870 0.00001 -0.00004 0.00005 0.00001 2.64872 R41 2.04960 -0.00001 -0.00002 0.00005 0.00003 2.04963 R42 2.64914 0.00004 -0.00000 0.00002 0.00002 2.64916 R43 2.70278 -0.00004 0.00002 -0.00004 -0.00002 2.70276 R44 2.61842 -0.00005 0.00006 -0.00010 -0.00004 2.61838 R45 2.04983 -0.00000 -0.00003 0.00006 0.00003 2.04987 R46 2.04898 -0.00002 -0.00000 0.00001 0.00001 2.04899 A1 1.55376 -0.00002 0.00016 -0.00024 -0.00008 1.55369 A2 1.89731 -0.00001 0.00013 -0.00032 -0.00019 1.89712 A3 1.78701 -0.00009 -0.00046 0.00055 0.00009 1.78710 A4 1.78442 -0.00017 -0.00048 0.00052 0.00004 1.78446 A5 1.91486 0.00007 0.00023 -0.00027 -0.00004 1.91482 A6 2.10907 -0.00009 -0.00012 0.00006 -0.00006 2.10900 A7 2.25865 0.00002 -0.00012 0.00022 0.00010 2.25876 A8 1.96043 -0.00000 0.00019 -0.00024 -0.00004 1.96038 A9 2.01233 0.00017 0.00057 -0.00063 -0.00006 2.01227 A10 2.15035 -0.00008 -0.00028 0.00032 0.00004 2.15039 A11 2.12047 -0.00009 -0.00029 0.00031 0.00002 2.12049 A12 1.92614 0.00002 0.00013 -0.00017 -0.00004 1.92611 A13 2.21519 -0.00002 -0.00008 0.00003 -0.00004 2.21515 A14 2.14185 0.00001 -0.00006 0.00013 0.00008 2.14192 A15 1.96508 -0.00006 0.00007 -0.00016 -0.00009 1.96500 A16 1.87578 0.00003 -0.00007 0.00014 0.00008 1.87586 A17 1.91020 0.00001 -0.00002 0.00000 -0.00002 1.91018 A18 1.91799 0.00002 -0.00003 0.00008 0.00005 1.91804 A19 1.88107 0.00002 0.00007 -0.00013 -0.00006 1.88102 A20 1.91361 -0.00002 -0.00002 0.00006 0.00004 1.91365 A21 1.83734 -0.00006 -0.00007 -0.00002 -0.00010 1.83725 A22 1.94627 -0.00004 -0.00031 0.00025 -0.00006 1.94622 A23 1.95673 -0.00001 0.00067 -0.00101 -0.00034 1.95639 A24 1.92830 0.00009 -0.00018 0.00048 0.00030 1.92860 A25 1.94835 0.00004 -0.00019 0.00046 0.00027 1.94862 A26 1.84892 -0.00002 0.00007 -0.00012 -0.00005 1.84887 A27 2.09223 -0.00016 -0.00012 0.00009 -0.00003 2.09220 A28 2.11928 0.00021 0.00005 0.00007 0.00012 2.11940 A29 2.07001 -0.00006 0.00009 -0.00018 -0.00009 2.06991 A30 2.08331 0.00004 0.00003 -0.00003 0.00001 2.08332 A31 2.13105 -0.00001 -0.00015 0.00027 0.00013 2.13118 A32 2.06655 -0.00003 0.00015 -0.00031 -0.00016 2.06639 A33 2.06874 -0.00001 -0.00001 0.00002 0.00001 2.06875 A34 2.09033 0.00001 0.00003 -0.00006 -0.00003 2.09031 A35 2.12220 -0.00001 -0.00006 0.00008 0.00002 2.12223 A36 2.04800 -0.00001 -0.00002 0.00006 0.00003 2.04804 A37 2.07839 0.00001 -0.00002 0.00001 -0.00001 2.07838 A38 2.15431 0.00000 0.00002 -0.00005 -0.00003 2.15428 A39 2.13456 0.00006 0.00009 -0.00016 -0.00006 2.13450 A40 2.06869 0.00014 0.00009 -0.00009 0.00000 2.06869 A41 2.11043 -0.00011 0.00007 -0.00019 -0.00012 2.11031 A42 2.10314 -0.00003 -0.00015 0.00026 0.00011 2.10325 A43 2.23286 -0.00002 0.00067 -0.00092 -0.00025 2.23261 A44 2.04321 0.00003 -0.00033 0.00045 0.00012 2.04333 A45 2.00704 -0.00000 -0.00034 0.00047 0.00013 2.00717 A46 1.96432 0.00001 -0.00023 0.00030 0.00007 1.96438 A47 2.19010 -0.00000 0.00039 -0.00051 -0.00011 2.18999 A48 2.12765 -0.00001 -0.00014 0.00018 0.00004 2.12769 A49 1.94561 -0.00000 -0.00003 0.00003 -0.00000 1.94561 A50 2.10068 0.00001 -0.00003 0.00011 0.00008 2.10076 A51 2.23684 -0.00001 0.00005 -0.00013 -0.00007 2.23677 A52 2.00059 0.00002 -0.00009 0.00015 0.00006 2.00065 A53 2.09213 0.00000 0.00006 -0.00010 -0.00004 2.09210 A54 2.19039 -0.00002 0.00004 -0.00006 -0.00002 2.19037 A55 2.12485 -0.00001 -0.00000 0.00003 0.00003 2.12488 A56 2.08100 0.00001 0.00000 -0.00001 -0.00001 2.08100 A57 2.07733 -0.00000 -0.00000 -0.00002 -0.00003 2.07731 A58 2.10706 0.00002 0.00002 0.00003 0.00004 2.10710 A59 2.10547 0.00000 -0.00000 -0.00002 -0.00002 2.10545 A60 2.07063 -0.00002 -0.00002 -0.00001 -0.00002 2.07061 A61 2.09096 -0.00002 -0.00004 0.00005 0.00001 2.09097 A62 2.10117 0.00001 0.00003 -0.00001 0.00002 2.10119 A63 2.09106 0.00001 0.00001 -0.00004 -0.00003 2.09103 A64 2.09298 0.00000 0.00003 -0.00010 -0.00006 2.09292 A65 2.09361 -0.00015 -0.00009 -0.00004 -0.00013 2.09348 A66 2.09660 0.00015 0.00006 0.00014 0.00019 2.09679 A67 2.09130 0.00002 -0.00001 0.00008 0.00007 2.09137 A68 2.09080 0.00000 0.00002 -0.00006 -0.00005 2.09075 A69 2.10109 -0.00002 -0.00000 -0.00002 -0.00002 2.10106 A70 2.10674 -0.00002 0.00000 -0.00004 -0.00003 2.10670 A71 2.07511 0.00001 0.00000 -0.00003 -0.00002 2.07509 A72 2.10134 0.00002 -0.00001 0.00006 0.00006 2.10139 A73 3.13229 0.00068 0.00535 0.00507 0.01043 3.14271 A74 3.14073 0.00004 0.00051 -0.00001 0.00050 3.14124 D1 -0.00458 -0.00001 -0.00147 0.00167 0.00020 -0.00438 D2 3.08667 -0.00001 -0.00091 0.00096 0.00005 3.08672 D3 -0.00241 0.00001 0.00145 -0.00164 -0.00019 -0.00260 D4 3.12848 0.00000 0.00050 -0.00058 -0.00008 3.12840 D5 -2.90588 0.00001 0.00008 0.00093 0.00101 -2.90486 D6 -0.81432 0.00006 -0.00035 0.00163 0.00128 -0.81304 D7 1.25565 0.00001 -0.00002 0.00096 0.00094 1.25659 D8 0.00385 -0.00007 -0.00116 0.00070 -0.00046 0.00338 D9 3.13728 0.00001 0.00021 -0.00021 -0.00000 3.13728 D10 -0.00567 0.00004 0.00054 -0.00027 0.00026 -0.00540 D11 3.13504 0.00002 0.00046 -0.00040 0.00006 3.13510 D12 -0.00319 -0.00004 -0.00084 0.00058 -0.00026 -0.00344 D13 -3.11077 -0.00003 -0.00060 0.00038 -0.00022 -3.11099 D14 -0.00045 0.00007 0.00126 -0.00081 0.00045 0.00001 D15 -3.13404 -0.00000 -0.00008 0.00008 0.00000 -3.13403 D16 0.00590 0.00000 0.00019 -0.00020 -0.00001 0.00589 D17 -3.13485 0.00002 0.00027 -0.00008 0.00019 -3.13466 D18 3.10970 -0.00001 -0.00008 0.00002 -0.00006 3.10964 D19 -0.03105 0.00000 -0.00000 0.00014 0.00013 -0.03092 D20 1.78849 0.00001 -0.00024 0.00037 0.00013 1.78862 D21 -0.32606 -0.00000 -0.00020 0.00027 0.00007 -0.32599 D22 -2.40307 -0.00001 -0.00012 0.00011 -0.00001 -2.40308 D23 -1.31166 0.00002 0.00005 0.00014 0.00019 -1.31148 D24 2.85697 0.00001 0.00009 0.00004 0.00012 2.85710 D25 0.77996 0.00000 0.00017 -0.00012 0.00005 0.78001 D26 0.01057 0.00001 0.00107 -0.00123 -0.00016 0.01041 D27 -3.08274 0.00001 0.00052 -0.00052 -0.00001 -3.08274 D28 -0.01273 -0.00000 0.00005 -0.00004 0.00001 -0.01271 D29 3.14087 -0.00000 -0.00036 0.00043 0.00007 3.14093 D30 1.13542 -0.00001 -0.00085 0.00121 0.00036 1.13578 D31 -0.96800 0.00002 -0.00034 0.00066 0.00032 -0.96767 D32 -3.02066 -0.00004 -0.00019 0.00022 0.00003 -3.02063 D33 -3.05749 0.00000 -0.00091 0.00134 0.00043 -3.05705 D34 1.12228 0.00004 -0.00040 0.00079 0.00040 1.12268 D35 -0.93039 -0.00002 -0.00024 0.00035 0.00011 -0.93028 D36 -0.97298 0.00001 -0.00091 0.00138 0.00047 -0.97250 D37 -3.07640 0.00004 -0.00040 0.00084 0.00044 -3.07596 D38 1.15412 -0.00002 -0.00025 0.00040 0.00015 1.15427 D39 -0.05490 -0.00001 0.00077 -0.00148 -0.00071 -0.05562 D40 -3.13363 -0.00001 0.00041 -0.00102 -0.00062 -3.13425 D41 1.98208 -0.00005 0.00037 -0.00105 -0.00068 1.98140 D42 -1.09665 -0.00005 0.00001 -0.00060 -0.00059 -1.09723 D43 -2.18823 0.00004 0.00008 -0.00031 -0.00023 -2.18845 D44 1.01623 0.00003 -0.00028 0.00015 -0.00013 1.01610 D45 0.11203 -0.00001 0.00120 -0.00198 -0.00078 0.11125 D46 -3.01635 -0.00001 0.00099 -0.00160 -0.00061 -3.01696 D47 -1.94465 0.00005 0.00097 -0.00159 -0.00061 -1.94526 D48 1.21016 0.00005 0.00076 -0.00121 -0.00044 1.20971 D49 2.23867 -0.00007 0.00126 -0.00235 -0.00109 2.23758 D50 -0.88971 -0.00007 0.00105 -0.00196 -0.00092 -0.89063 D51 -3.10447 -0.00001 -0.00008 0.00014 0.00006 -3.10441 D52 -0.03644 -0.00001 0.00045 -0.00094 -0.00048 -0.03692 D53 -0.02398 0.00001 0.00026 -0.00029 -0.00002 -0.02400 D54 3.04406 0.00000 0.00080 -0.00137 -0.00057 3.04349 D55 0.06164 0.00001 0.00007 -0.00005 0.00002 0.06166 D56 -3.12581 -0.00001 0.00037 -0.00056 -0.00019 -3.12600 D57 -3.01787 0.00001 -0.00028 0.00039 0.00011 -3.01775 D58 0.07787 -0.00001 0.00002 -0.00012 -0.00010 0.07777 D59 -3.13915 0.00001 0.00026 -0.00025 0.00001 -3.13914 D60 -0.06407 -0.00000 -0.00036 0.00050 0.00014 -0.06393 D61 0.07328 0.00001 -0.00025 0.00077 0.00052 0.07380 D62 -3.13483 0.00000 -0.00087 0.00152 0.00065 -3.13418 D63 -3.11234 -0.00001 -0.00047 0.00049 0.00002 -3.11233 D64 0.10225 0.00000 -0.00019 0.00024 0.00006 0.10230 D65 0.09657 0.00000 0.00016 -0.00027 -0.00011 0.09646 D66 -2.97203 0.00001 0.00044 -0.00052 -0.00007 -2.97210 D67 -0.04188 -0.00000 0.00014 -0.00016 -0.00002 -0.04190 D68 3.02327 -0.00001 -0.00016 0.00010 -0.00006 3.02321 D69 3.04978 -0.00001 0.00008 -0.00017 -0.00009 3.04969 D70 -0.04484 0.00000 -0.00023 0.00035 0.00012 -0.04472 D71 0.07771 0.00000 -0.00009 0.00020 0.00011 0.07781 D72 -3.11866 0.00000 0.00052 -0.00057 -0.00006 -3.11872 D73 -3.07687 0.00001 0.00011 -0.00017 -0.00006 -3.07692 D74 0.00995 0.00000 0.00072 -0.00095 -0.00022 0.00973 D75 0.00911 -0.00001 -0.00120 0.00134 0.00014 0.00926 D76 3.13792 -0.00001 -0.00076 0.00085 0.00009 3.13801 D77 -3.12074 0.00000 -0.00015 0.00018 0.00002 -3.12071 D78 0.00807 0.00000 0.00029 -0.00032 -0.00003 0.00804 D79 -3.05048 -0.00001 0.00055 -0.00096 -0.00041 -3.05089 D80 0.09021 -0.00001 0.00046 -0.00081 -0.00035 0.08985 D81 0.10451 -0.00001 0.00009 -0.00044 -0.00035 0.10416 D82 -3.03798 -0.00001 -0.00000 -0.00030 -0.00030 -3.03828 D83 -3.13844 0.00000 -0.00004 0.00007 0.00003 -3.13841 D84 0.01159 -0.00000 -0.00003 0.00005 0.00001 0.01160 D85 0.00406 -0.00000 0.00005 -0.00008 -0.00003 0.00403 D86 -3.12910 -0.00000 0.00006 -0.00010 -0.00004 -3.12914 D87 3.13873 0.00000 0.00005 -0.00007 -0.00003 3.13871 D88 -0.00197 -0.00000 0.00008 -0.00013 -0.00005 -0.00202 D89 -0.00374 0.00000 -0.00004 0.00007 0.00003 -0.00371 D90 3.13874 0.00000 -0.00001 0.00001 0.00001 3.13875 D91 -0.00150 0.00000 -0.00002 0.00004 0.00002 -0.00148 D92 -3.14011 -0.00000 -0.00001 0.00001 -0.00000 -3.14011 D93 3.13182 0.00000 -0.00003 0.00006 0.00003 3.13185 D94 -0.00678 0.00000 -0.00002 0.00003 0.00001 -0.00677 D95 -0.00142 -0.00000 -0.00002 0.00001 -0.00001 -0.00143 D96 -3.14151 -0.00000 0.00000 -0.00005 -0.00005 -3.14155 D97 3.13720 0.00000 -0.00003 0.00004 0.00001 3.13721 D98 -0.00288 -0.00000 -0.00000 -0.00002 -0.00003 -0.00291 D99 0.00174 0.00000 0.00003 -0.00002 0.00001 0.00175 D100 -3.14065 -0.00000 0.00002 -0.00002 -0.00000 -3.14065 D101 -3.14137 0.00000 0.00001 0.00004 0.00005 -3.14132 D102 -0.00057 0.00000 -0.00001 0.00004 0.00003 -0.00054 D103 0.00087 -0.00000 0.00000 -0.00002 -0.00002 0.00085 D104 3.14156 -0.00000 -0.00003 0.00004 0.00000 3.14156 D105 -3.13992 -0.00000 0.00002 -0.00002 -0.00000 -3.13993 D106 0.00077 0.00000 -0.00002 0.00004 0.00002 0.00079 Item Value Threshold Converged? Maximum Force 0.000682 0.000002 NO RMS Force 0.000066 0.000001 NO Maximum Displacement 0.017092 0.000006 NO RMS Displacement 0.001625 0.000004 NO Predicted change in Energy=-4.091861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183146 5.342182 7.723689 2 9 0 -0.326980 7.428790 1.444695 3 9 0 2.958933 10.172615 4.814460 4 8 0 2.714450 5.929032 5.037779 5 1 0 1.763686 5.755495 5.016112 6 7 0 5.161452 6.082314 1.615367 7 7 0 4.922608 8.143954 2.520257 8 7 0 4.748307 7.187788 3.460269 9 7 0 1.883105 7.712948 8.754136 10 7 0 -0.100866 9.172689 15.948693 11 6 0 5.166840 7.429987 1.436537 12 6 0 4.890199 5.968474 2.900789 13 6 0 4.416738 7.538348 4.817369 14 6 0 2.917783 7.321049 5.138387 15 6 0 2.017664 8.109399 4.121447 16 6 0 1.206083 7.410356 3.222188 17 6 0 0.448508 8.116704 2.298278 18 6 0 0.417416 9.515179 2.291983 19 6 0 1.256762 10.169052 3.161418 20 6 0 2.060356 9.502057 4.039330 21 6 0 2.566810 7.838097 6.475454 22 6 0 2.204141 7.114182 7.600459 23 6 0 1.742093 5.489905 9.354501 24 6 0 1.633501 6.829437 9.735592 25 6 0 1.264663 7.309125 11.077329 26 6 0 1.100698 6.429155 12.155847 27 6 0 0.749358 6.903538 13.409758 28 6 0 0.556743 8.277968 13.605807 29 6 0 0.721696 9.166890 12.534422 30 6 0 1.072713 8.682335 11.284685 31 6 0 0.194167 8.770881 14.898540 32 1 0 5.362793 7.900132 0.482472 33 1 0 4.786759 5.052079 3.463527 34 1 0 1.197718 6.328013 3.175548 35 1 0 -0.307437 10.025547 1.659988 36 1 0 2.578409 8.914887 6.607141 37 1 0 1.572874 4.608109 9.957004 38 1 0 1.254032 5.362679 12.027513 39 1 0 0.625265 6.217780 14.240863 40 1 0 0.572979 10.230270 12.688612 41 1 0 1.202703 9.361503 10.449525 42 1 0 4.677469 8.585667 4.957465 43 1 0 4.998664 6.919410 5.505763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076753 0.000000 3 F 5.691972 5.448037 0.000000 4 O 2.800141 4.940630 4.256482 0.000000 5 H 2.770875 4.463834 4.580418 0.966715 0.000000 6 N 6.835912 5.653761 5.640554 4.210014 4.818370 7 N 6.513853 5.406150 3.637974 4.014941 4.681113 8 N 5.306888 5.466183 3.734285 2.865236 3.657879 9 N 2.602379 7.641541 4.767433 4.205330 4.221221 10 N 9.356292 14.610211 11.590227 11.725842 11.604960 11 C 7.265648 5.493826 4.879265 4.608256 5.215241 12 C 5.566034 5.609964 5.006668 3.049945 3.780878 13 C 4.273029 5.821494 3.010742 2.352926 3.202617 14 C 3.337573 4.917667 2.870201 1.410381 1.948808 15 C 4.545440 3.622925 2.371310 2.465598 2.530968 16 C 5.049308 2.347360 3.638391 2.786730 2.503528 17 C 6.335773 1.342837 4.106114 4.174358 3.832965 18 C 7.073552 2.371716 3.640662 5.067170 4.834103 19 C 6.706055 3.600613 2.372750 4.860386 4.814182 20 C 5.558249 4.090224 1.363053 3.767127 3.883149 21 C 2.816892 5.818082 2.891822 2.394417 2.666818 22 C 1.776404 6.663256 4.205415 2.869203 2.952776 23 C 1.695847 8.402699 6.634790 4.446617 4.346564 24 C 2.561599 8.540590 6.095174 4.903940 4.841879 25 C 3.994920 9.763979 7.091802 6.362602 6.277033 26 C 4.690121 10.852019 8.447632 7.315819 7.202027 27 C 6.068358 12.024854 9.457708 8.654553 8.532301 28 C 6.772248 12.222712 9.308490 9.142445 9.033407 29 C 6.317229 11.273986 8.100280 8.405621 8.321560 30 C 5.007033 10.017780 6.902360 7.021383 6.952615 31 C 8.196982 13.530659 10.549761 10.567050 10.450758 32 H 8.311948 5.789780 5.450581 5.625813 6.173081 33 H 5.001194 5.989555 5.602308 2.746230 3.470488 34 H 4.756943 2.555830 4.535292 2.434659 2.008922 35 H 8.056388 2.605740 4.543291 6.109231 5.812613 36 H 3.763925 6.107423 2.222698 3.375904 3.630001 37 H 2.428784 9.166520 7.702639 5.219848 5.075955 38 H 4.403019 10.897910 8.835740 7.163097 7.040866 39 H 6.757753 12.888570 10.485409 9.441654 9.306221 40 H 7.150979 11.622559 8.227902 9.034478 8.961509 41 H 4.954432 9.336074 5.957870 6.584393 6.545226 42 H 4.939011 6.222735 2.343550 3.304179 4.062444 43 H 3.915862 6.716712 3.901506 2.533276 3.472685 6 7 8 9 10 6 N 0.000000 7 N 2.264118 0.000000 8 N 2.190075 1.352130 0.000000 9 N 8.023001 6.948783 6.042367 0.000000 10 N 15.578403 14.374160 13.543081 7.604514 0.000000 11 C 1.359497 1.320548 2.080703 8.025599 15.536680 12 C 1.318654 2.208747 1.349028 6.807897 14.332673 13 C 3.595476 2.428865 1.440329 4.684860 12.123786 14 C 4.356625 3.398691 2.486897 3.781241 11.375567 15 C 4.502545 3.317183 2.956845 4.651568 12.062442 16 C 4.471075 3.852717 3.557186 5.581431 12.914251 17 C 5.178509 4.479686 4.549877 6.625646 13.702216 18 C 5.894765 4.714777 5.053540 6.867001 13.670832 19 C 5.859890 4.236808 4.600884 6.140297 12.897685 20 C 5.214119 3.513476 3.593916 5.045961 12.108356 21 C 5.782334 4.613775 3.777985 2.382332 9.931761 22 C 6.755129 5.853114 4.859976 1.338863 8.901883 23 C 8.481577 7.991654 6.830966 2.306998 7.774495 24 C 8.884969 8.037862 7.014991 1.343931 6.863052 25 C 10.306248 9.343499 8.376759 2.437780 5.391449 26 C 11.300962 10.506765 9.460108 3.719130 4.832847 27 C 12.619375 11.727569 10.726822 4.859562 3.509718 28 C 13.030536 11.915039 11.031302 5.061343 2.592700 29 C 12.184080 10.907684 10.122781 4.213477 3.511963 30 C 10.815434 9.587843 8.772978 2.828450 4.834325 31 C 14.434161 13.265485 12.412913 6.459523 1.162461 32 H 2.151384 2.098995 3.122868 8.975727 16.452202 33 H 2.148831 3.235413 2.136058 6.595602 14.026677 34 H 4.266816 4.195456 3.664282 5.788647 13.150351 35 H 6.742390 5.624396 6.070786 7.776472 14.315625 36 H 6.293916 4.774120 4.194536 2.556891 9.721603 37 H 9.199678 8.889776 7.677609 3.344123 7.716031 38 H 11.144442 10.563231 9.430728 4.078540 5.632724 39 H 13.416352 12.631307 11.582815 5.824248 3.489332 40 H 12.683705 11.254662 10.576028 4.851128 3.492946 41 H 10.220916 8.842704 8.133022 2.460696 5.654713 42 H 4.203645 2.489013 2.049555 4.794248 11.999340 43 H 3.982764 3.227776 2.078160 4.570375 11.837958 11 12 13 14 15 11 C 0.000000 12 C 2.087243 0.000000 13 C 3.464739 2.522290 0.000000 14 C 4.332876 3.275168 1.548270 0.000000 15 C 4.193763 3.784841 2.562414 1.570311 0.000000 16 C 4.344713 3.969261 3.587380 2.570936 1.398568 17 C 4.845290 4.970567 4.735733 3.846635 2.405462 18 C 5.257076 5.740693 5.126404 4.378134 2.807837 19 C 5.076062 5.560094 4.432632 3.844284 2.396414 20 C 4.551731 4.668029 3.164496 2.588417 1.395729 21 C 5.684839 4.655304 2.502266 1.475896 2.432389 22 C 6.846259 5.533033 3.580656 2.571746 3.623363 23 C 8.842339 7.196526 5.651143 4.744571 5.858544 24 C 9.039882 7.619833 5.695427 4.798474 5.771006 25 C 10.401273 9.044206 7.012505 6.164737 7.042141 26 C 11.508205 10.011425 8.128942 7.303562 8.259276 27 C 12.772992 11.333990 9.363857 8.561073 9.451742 28 C 13.040828 11.777521 9.627214 8.842364 9.597697 29 C 12.080530 10.973293 8.709673 7.932923 8.577644 30 C 10.738542 9.603538 7.370034 6.560059 7.247977 31 C 14.413570 13.185303 10.999057 10.236244 10.950271 32 H 1.081514 3.130959 4.451655 5.290647 4.947304 33 H 3.147633 1.080349 2.855054 3.383260 4.177075 34 H 4.471290 3.720104 3.810850 2.792396 2.177240 35 H 6.062555 6.709311 6.202665 5.460367 3.890565 36 H 5.969929 5.269038 2.911632 2.193794 2.672437 37 H 9.668399 7.914885 6.564275 5.691036 6.819868 38 H 11.478353 9.843057 8.168379 7.352777 8.404373 39 H 13.639873 12.118131 10.243116 9.451345 10.388435 40 H 12.472142 11.515327 9.163918 8.424225 8.943239 41 H 10.033898 9.060557 6.736105 5.942487 6.502038 42 H 3.737916 3.335396 1.088340 2.174509 2.828484 43 H 4.104580 2.775235 1.093439 2.150894 3.495535 16 17 18 19 20 16 C 0.000000 17 C 1.387968 0.000000 18 C 2.432603 1.398834 0.000000 19 C 2.759831 2.368632 1.374035 0.000000 20 C 2.402648 2.747456 2.398468 1.364322 0.000000 21 C 3.552222 4.691867 4.993389 4.258217 2.993319 22 C 4.500344 5.674541 6.094021 5.471274 4.290018 23 C 6.448310 7.639614 8.236307 7.777161 6.667060 24 C 6.553212 7.640346 8.006209 7.383408 6.306544 25 C 7.856012 8.853814 9.097627 8.416703 7.414547 26 C 8.987999 10.022217 10.357907 9.742224 8.731639 27 C 10.210389 11.181559 11.425225 10.767985 9.812030 28 C 10.440016 11.309196 11.382122 10.637268 9.760979 29 C 9.488823 10.293501 10.252876 9.441601 8.606448 30 C 8.163307 9.025801 9.054929 8.260246 7.358162 31 C 11.798822 12.619795 12.630483 11.867772 11.042632 32 H 5.002415 5.243496 5.508127 5.402244 5.111115 33 H 4.294294 5.437845 6.354757 6.223790 5.250441 34 H 1.083380 2.128459 3.398174 3.841519 3.400708 35 H 3.401534 2.150011 1.088717 2.172926 3.397316 36 H 3.950291 4.872358 4.863212 3.897780 2.684548 37 H 7.303757 8.498854 9.174256 8.786581 7.694623 38 H 9.040411 10.143546 10.617143 10.085081 9.033032 39 H 11.098234 12.093903 12.397249 11.779875 10.812827 40 H 9.897774 10.603852 10.422353 9.551896 8.806399 41 H 7.486080 8.280167 8.196694 7.332910 6.468843 42 H 4.055005 5.017501 5.110465 4.175420 2.920964 43 H 4.454146 5.694329 6.168811 5.482514 4.177816 21 22 23 24 25 21 C 0.000000 22 C 1.386080 0.000000 23 C 3.805663 2.434836 0.000000 24 C 3.537931 2.228341 1.396913 0.000000 25 C 4.811720 3.606834 2.550615 1.471870 0.000000 26 C 6.033363 4.736920 3.023428 2.510327 1.401582 27 C 7.229184 5.992388 4.407833 3.779775 2.422863 28 C 7.421306 6.335023 5.220340 4.270388 2.798751 29 C 6.471571 5.545741 4.967225 3.758794 2.422648 30 C 5.106248 4.160860 3.790157 2.479396 1.401980 31 C 8.800449 7.748976 6.625500 5.700608 4.228989 32 H 6.613411 7.826911 9.880868 10.033655 11.375190 33 H 4.664952 5.294940 6.645694 7.241604 8.687313 34 H 3.878678 4.605516 6.259250 6.593595 7.962738 35 H 6.019547 7.076247 9.163959 8.899311 9.926569 36 H 1.084874 2.090285 4.469665 3.876746 4.928182 37 H 4.852001 3.497457 1.081300 2.233158 2.940342 38 H 6.219038 4.854819 2.720181 2.747412 2.166013 39 H 8.166799 6.884138 5.064943 4.657052 3.407024 40 H 6.949905 6.185466 5.912206 4.627170 3.407014 41 H 4.469317 3.764373 4.059469 2.665829 2.147145 42 H 2.705187 3.907433 6.126508 5.931322 7.122467 43 H 2.774563 3.497863 5.240374 5.405910 6.718406 26 27 28 29 30 26 C 0.000000 27 C 1.385919 0.000000 28 C 2.411717 1.401640 0.000000 29 C 2.789651 2.426878 1.401875 0.000000 30 C 2.415890 2.790092 2.411917 1.385586 0.000000 31 C 3.718581 2.451873 1.430239 2.454417 3.720165 32 H 12.513868 13.761965 13.980800 12.976670 11.649224 33 H 9.541478 10.892934 11.452739 10.758139 9.388472 34 H 8.981392 10.260180 10.630309 9.791544 8.444913 35 H 11.183914 12.203313 12.103860 10.956721 9.815489 36 H 6.257046 7.325745 7.312600 6.216394 4.919413 37 H 2.893799 4.227136 5.273912 5.305664 4.314188 38 H 1.085058 2.130620 3.387644 3.874578 3.406579 39 H 2.148955 1.084619 2.156935 3.408590 3.874691 40 H 3.874377 3.408564 2.157079 1.084743 2.148685 41 H 3.394201 3.874285 3.399032 2.148497 1.084278 42 H 8.322291 9.471054 9.584825 8.567161 7.282673 43 H 7.723866 8.973850 9.337400 8.529107 7.205341 31 32 33 34 35 31 C 0.000000 32 H 15.339358 0.000000 33 H 12.871710 4.162921 0.000000 34 H 12.016791 5.203082 3.819968 0.000000 35 H 13.307331 6.168909 7.344316 4.270150 0.000000 36 H 8.628595 6.803976 5.447972 4.513762 5.834038 37 H 6.606685 10.722297 7.258885 7.006208 10.085865 38 H 4.580606 12.514333 9.269222 8.904623 11.474584 39 H 2.671463 14.648133 11.611540 11.080661 13.177536 40 H 2.675275 13.317721 11.387352 10.301276 11.065604 41 H 4.599968 10.898812 8.956605 7.881169 8.943011 42 H 10.906845 4.578776 3.837973 4.514521 6.147838 43 H 10.711461 5.131068 2.775348 4.497425 7.252088 36 37 38 39 40 36 H 0.000000 37 H 5.548064 0.000000 38 H 6.614573 2.226666 0.000000 39 H 8.328438 4.673377 2.454683 0.000000 40 H 6.537298 6.330100 4.959266 4.302591 0.000000 41 H 4.105600 4.793157 4.299217 4.958898 2.482905 42 H 2.689958 7.103158 8.490768 10.402342 8.906301 43 H 3.324544 6.073853 7.679771 9.793920 9.063211 41 42 43 41 H 0.000000 42 H 6.545124 0.000000 43 H 6.694320 1.783314 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158788 0.0582773 0.0551520 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2042822144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000892 -0.000994 0.001047 Rot= 1.000000 0.000037 -0.000004 -0.000038 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= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1926 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3201 1094. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53065895 A.U. after 9 cycles NFock= 9 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 -0.000026589 -0.000041531 0.000003839 2 9 0.000025655 0.000013749 0.000043129 3 9 -0.000034841 0.000039103 -0.000064163 4 8 -0.000142702 -0.000136537 0.000010779 5 1 0.000126347 0.000016702 -0.000053934 6 7 -0.000055503 -0.000148975 0.000000087 7 7 -0.000077649 0.000165549 0.000022529 8 7 0.000033527 0.000001966 -0.000097177 9 7 -0.000010862 0.000006019 -0.000096246 10 7 0.000001154 -0.000079194 0.000051815 11 6 0.000043532 -0.000060418 0.000242753 12 6 0.000030720 -0.000009891 -0.000151239 13 6 0.000015484 0.000005742 -0.000018514 14 6 0.000093542 0.000179932 -0.000045450 15 6 -0.000049804 -0.000121155 -0.000003786 16 6 0.000014098 0.000023565 0.000014991 17 6 -0.000014341 -0.000111687 -0.000065847 18 6 0.000011269 0.000124288 0.000006841 19 6 0.000007473 -0.000064447 0.000007717 20 6 -0.000005639 0.000144504 0.000030847 21 6 -0.000013088 0.000011399 0.000021572 22 6 0.000008354 0.000056868 0.000050646 23 6 0.000019232 0.000012880 0.000053610 24 6 -0.000007625 -0.000076390 0.000013708 25 6 0.000000990 -0.000016229 0.000007947 26 6 -0.000002832 -0.000037388 0.000024851 27 6 0.000008968 -0.000041332 -0.000011988 28 6 -0.000003553 -0.000087958 0.000067111 29 6 0.000003514 0.000044831 -0.000023723 30 6 -0.000009191 0.000053093 0.000034170 31 6 0.000005737 0.000162707 -0.000125194 32 1 -0.000015157 -0.000013187 0.000042804 33 1 0.000010171 0.000022450 -0.000021404 34 1 -0.000002636 -0.000002607 0.000006514 35 1 -0.000001918 -0.000007594 0.000017914 36 1 0.000015668 -0.000031955 0.000013304 37 1 0.000005523 0.000019436 -0.000008035 38 1 -0.000006491 0.000024216 0.000007066 39 1 0.000005273 0.000002757 -0.000019581 40 1 0.000004109 -0.000013035 -0.000007065 41 1 -0.000005846 -0.000006930 0.000021058 42 1 0.000002634 -0.000041843 0.000015955 43 1 -0.000006708 0.000018528 -0.000020214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242753 RMS 0.000059676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201983 RMS 0.000043629 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= -2.95D-06 DEPred=-4.09D-06 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 2.1213D-01 3.3222D-02 Trust test= 7.21D-01 RLast= 1.11D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00848 0.00950 0.01136 0.01177 Eigenvalues --- 0.01311 0.01468 0.01551 0.01670 0.01692 Eigenvalues --- 0.01718 0.01784 0.01824 0.01986 0.02032 Eigenvalues --- 0.02065 0.02067 0.02080 0.02129 0.02137 Eigenvalues --- 0.02157 0.02172 0.02172 0.02192 0.02203 Eigenvalues --- 0.02206 0.02210 0.02252 0.02271 0.02315 Eigenvalues --- 0.02324 0.02455 0.02480 0.02509 0.02732 Eigenvalues --- 0.03196 0.04347 0.05489 0.06662 0.07200 Eigenvalues --- 0.07944 0.08189 0.09466 0.12681 0.13422 Eigenvalues --- 0.15590 0.15968 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16015 0.16051 Eigenvalues --- 0.16442 0.17299 0.19593 0.22029 0.22226 Eigenvalues --- 0.22959 0.23219 0.23468 0.23639 0.23716 Eigenvalues --- 0.23797 0.23953 0.24714 0.24910 0.24953 Eigenvalues --- 0.24989 0.24999 0.25190 0.25456 0.25842 Eigenvalues --- 0.26612 0.27548 0.28036 0.32455 0.33820 Eigenvalues --- 0.34157 0.34398 0.34933 0.35124 0.35239 Eigenvalues --- 0.35328 0.35365 0.35442 0.35475 0.35523 Eigenvalues --- 0.35663 0.35791 0.35837 0.35868 0.37162 Eigenvalues --- 0.39612 0.41007 0.41597 0.42269 0.42392 Eigenvalues --- 0.43386 0.43940 0.44350 0.45368 0.45421 Eigenvalues --- 0.46454 0.46593 0.46646 0.47334 0.48079 Eigenvalues --- 0.48740 0.49437 0.51480 0.51586 0.52121 Eigenvalues --- 0.53434 0.54001 0.54583 0.56157 0.56979 Eigenvalues --- 0.59772 0.65380 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.63204255D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89730 0.11983 0.00024 -0.01736 Iteration 1 RMS(Cart)= 0.00075217 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35692 0.00005 -0.00001 0.00018 0.00017 3.35709 R2 3.20469 0.00002 -0.00001 0.00013 0.00012 3.20481 R3 2.53759 -0.00005 0.00001 -0.00013 -0.00012 2.53748 R4 2.57580 -0.00004 0.00002 -0.00011 -0.00010 2.57570 R5 1.82683 -0.00013 0.00001 -0.00007 -0.00006 1.82677 R6 2.66523 0.00012 -0.00002 0.00030 0.00028 2.66551 R7 2.56908 0.00004 -0.00001 0.00004 0.00004 2.56911 R8 2.49189 -0.00017 0.00001 -0.00018 -0.00017 2.49173 R9 2.55516 -0.00010 -0.00000 -0.00004 -0.00004 2.55512 R10 2.49547 -0.00003 0.00000 -0.00005 -0.00005 2.49543 R11 2.54929 0.00007 -0.00001 0.00011 0.00010 2.54940 R12 2.72183 -0.00003 0.00001 -0.00010 -0.00009 2.72174 R13 2.53008 -0.00004 0.00001 -0.00010 -0.00009 2.53000 R14 2.53966 0.00006 -0.00001 0.00007 0.00007 2.53973 R15 2.19673 0.00002 -0.00000 0.00001 0.00000 2.19674 R16 2.04377 -0.00005 0.00001 -0.00006 -0.00006 2.04371 R17 2.04156 -0.00003 0.00000 -0.00004 -0.00003 2.04153 R18 2.92581 -0.00003 0.00000 -0.00010 -0.00010 2.92570 R19 2.05666 -0.00004 0.00001 -0.00006 -0.00005 2.05662 R20 2.06630 -0.00003 0.00000 -0.00003 -0.00003 2.06627 R21 2.96746 0.00005 -0.00004 0.00010 0.00006 2.96752 R22 2.78904 0.00006 0.00001 0.00011 0.00012 2.78916 R23 2.64291 -0.00002 0.00000 -0.00002 -0.00002 2.64289 R24 2.63755 0.00016 -0.00004 0.00027 0.00023 2.63777 R25 2.62288 -0.00001 0.00000 -0.00000 0.00000 2.62288 R26 2.04729 0.00000 -0.00000 0.00003 0.00003 2.04732 R27 2.64341 0.00007 -0.00001 0.00014 0.00013 2.64355 R28 2.59655 -0.00004 0.00002 -0.00014 -0.00012 2.59643 R29 2.05738 -0.00001 0.00000 -0.00002 -0.00002 2.05736 R30 2.57820 -0.00004 0.00001 -0.00009 -0.00008 2.57812 R31 2.61931 0.00005 0.00001 0.00003 0.00004 2.61935 R32 2.05012 -0.00003 0.00001 -0.00006 -0.00005 2.05007 R33 2.63978 -0.00004 0.00001 -0.00010 -0.00009 2.63969 R34 2.04336 -0.00002 0.00000 -0.00003 -0.00003 2.04333 R35 2.78143 0.00003 -0.00000 0.00004 0.00004 2.78147 R36 2.64861 0.00002 -0.00000 0.00002 0.00002 2.64863 R37 2.64936 0.00005 -0.00001 0.00008 0.00008 2.64943 R38 2.61901 -0.00003 0.00001 -0.00007 -0.00006 2.61894 R39 2.05046 -0.00003 0.00000 -0.00003 -0.00003 2.05044 R40 2.64872 0.00003 -0.00000 0.00005 0.00005 2.64877 R41 2.04963 -0.00002 0.00000 -0.00002 -0.00002 2.04962 R42 2.64916 0.00001 -0.00000 0.00003 0.00002 2.64918 R43 2.70276 -0.00004 0.00001 -0.00007 -0.00007 2.70269 R44 2.61838 -0.00004 0.00001 -0.00008 -0.00007 2.61831 R45 2.04987 -0.00001 0.00000 -0.00001 -0.00001 2.04986 R46 2.04899 -0.00002 0.00000 -0.00003 -0.00003 2.04896 A1 1.55369 0.00001 0.00001 -0.00004 -0.00003 1.55366 A2 1.89712 0.00002 -0.00000 -0.00004 -0.00004 1.89708 A3 1.78710 -0.00013 0.00001 -0.00022 -0.00020 1.78690 A4 1.78446 -0.00017 0.00002 -0.00032 -0.00030 1.78416 A5 1.91482 0.00009 -0.00001 0.00014 0.00013 1.91495 A6 2.10900 -0.00009 0.00002 -0.00023 -0.00021 2.10879 A7 2.25876 0.00000 -0.00001 0.00008 0.00007 2.25883 A8 1.96038 0.00002 0.00002 0.00001 0.00002 1.96040 A9 2.01227 0.00019 -0.00002 0.00035 0.00033 2.01260 A10 2.15039 -0.00009 0.00001 -0.00015 -0.00014 2.15026 A11 2.12049 -0.00010 0.00001 -0.00020 -0.00019 2.12031 A12 1.92611 0.00003 0.00000 0.00004 0.00004 1.92615 A13 2.21515 -0.00002 -0.00000 -0.00006 -0.00006 2.21509 A14 2.14192 -0.00001 -0.00000 0.00001 0.00001 2.14194 A15 1.96500 -0.00004 0.00001 -0.00014 -0.00013 1.96487 A16 1.87586 0.00002 -0.00002 0.00018 0.00016 1.87602 A17 1.91018 0.00001 0.00001 -0.00004 -0.00003 1.91014 A18 1.91804 0.00002 -0.00002 0.00013 0.00012 1.91816 A19 1.88102 0.00001 0.00000 -0.00005 -0.00005 1.88097 A20 1.91365 -0.00001 0.00001 -0.00008 -0.00007 1.91358 A21 1.83725 -0.00004 0.00003 -0.00032 -0.00028 1.83697 A22 1.94622 -0.00004 0.00002 -0.00033 -0.00032 1.94590 A23 1.95639 0.00003 0.00008 -0.00015 -0.00007 1.95632 A24 1.92860 0.00007 -0.00005 0.00039 0.00034 1.92894 A25 1.94862 0.00000 -0.00004 0.00029 0.00025 1.94887 A26 1.84887 -0.00001 -0.00005 0.00013 0.00008 1.84895 A27 2.09220 -0.00012 0.00005 -0.00031 -0.00026 2.09194 A28 2.11940 0.00015 -0.00006 0.00037 0.00031 2.11971 A29 2.06991 -0.00003 0.00001 -0.00005 -0.00004 2.06987 A30 2.08332 0.00004 -0.00002 0.00013 0.00012 2.08343 A31 2.13118 -0.00002 0.00001 -0.00006 -0.00004 2.13114 A32 2.06639 -0.00001 0.00001 -0.00008 -0.00008 2.06631 A33 2.06875 -0.00001 0.00000 -0.00001 -0.00001 2.06875 A34 2.09031 0.00002 -0.00001 0.00007 0.00006 2.09036 A35 2.12223 -0.00002 0.00001 -0.00007 -0.00006 2.12216 A36 2.04804 -0.00001 0.00002 -0.00013 -0.00011 2.04792 A37 2.07838 0.00000 -0.00001 0.00007 0.00006 2.07844 A38 2.15428 0.00001 -0.00001 0.00005 0.00004 2.15432 A39 2.13450 0.00005 -0.00004 0.00032 0.00028 2.13478 A40 2.06869 0.00011 -0.00005 0.00032 0.00027 2.06896 A41 2.11031 -0.00007 0.00003 -0.00013 -0.00011 2.11020 A42 2.10325 -0.00003 0.00003 -0.00021 -0.00018 2.10307 A43 2.23261 0.00008 0.00005 0.00008 0.00013 2.23275 A44 2.04333 -0.00003 -0.00004 0.00004 -0.00000 2.04333 A45 2.00717 -0.00005 -0.00001 -0.00012 -0.00013 2.00704 A46 1.96438 -0.00003 -0.00002 -0.00001 -0.00002 1.96436 A47 2.18999 0.00006 0.00003 0.00006 0.00010 2.19008 A48 2.12769 -0.00004 -0.00001 -0.00006 -0.00007 2.12761 A49 1.94561 -0.00000 -0.00000 -0.00001 -0.00001 1.94560 A50 2.10076 0.00001 0.00000 0.00004 0.00004 2.10080 A51 2.23677 -0.00000 0.00000 -0.00004 -0.00004 2.23673 A52 2.00065 -0.00000 -0.00001 0.00005 0.00004 2.00069 A53 2.09210 0.00001 0.00000 -0.00002 -0.00001 2.09209 A54 2.19037 -0.00001 0.00000 -0.00003 -0.00002 2.19034 A55 2.12488 -0.00001 0.00001 -0.00003 -0.00002 2.12486 A56 2.08100 0.00001 -0.00000 0.00003 0.00003 2.08102 A57 2.07731 0.00000 -0.00000 -0.00001 -0.00001 2.07730 A58 2.10710 -0.00001 -0.00000 0.00001 0.00000 2.10710 A59 2.10545 0.00001 -0.00000 0.00002 0.00001 2.10546 A60 2.07061 -0.00000 0.00000 -0.00002 -0.00002 2.07059 A61 2.09097 -0.00000 0.00000 -0.00001 -0.00000 2.09096 A62 2.10119 -0.00001 0.00000 -0.00003 -0.00003 2.10116 A63 2.09103 0.00001 -0.00001 0.00004 0.00003 2.09106 A64 2.09292 0.00002 -0.00000 0.00001 0.00001 2.09292 A65 2.09348 0.00003 0.00002 0.00000 0.00002 2.09350 A66 2.09679 -0.00005 -0.00002 -0.00002 -0.00003 2.09676 A67 2.09137 -0.00001 0.00000 -0.00001 -0.00001 2.09137 A68 2.09075 0.00001 -0.00001 0.00002 0.00002 2.09077 A69 2.10106 0.00000 0.00000 -0.00002 -0.00001 2.10105 A70 2.10670 0.00001 0.00000 0.00000 0.00000 2.10671 A71 2.07509 0.00001 -0.00000 0.00001 0.00001 2.07510 A72 2.10139 -0.00001 0.00000 -0.00002 -0.00001 2.10138 A73 3.14271 -0.00020 -0.00119 -0.00122 -0.00240 3.14031 A74 3.14124 0.00001 -0.00006 0.00045 0.00039 3.14163 D1 -0.00438 -0.00002 -0.00008 -0.00052 -0.00061 -0.00498 D2 3.08672 -0.00002 -0.00004 -0.00063 -0.00067 3.08605 D3 -0.00260 0.00002 0.00009 0.00049 0.00058 -0.00202 D4 3.12840 0.00001 0.00003 0.00016 0.00019 3.12859 D5 -2.90486 0.00002 0.00003 0.00136 0.00139 -2.90347 D6 -0.81304 0.00005 0.00000 0.00146 0.00146 -0.81158 D7 1.25659 0.00003 0.00001 0.00130 0.00131 1.25790 D8 0.00338 -0.00004 0.00004 -0.00102 -0.00098 0.00241 D9 3.13728 0.00001 -0.00000 0.00013 0.00012 3.13740 D10 -0.00540 0.00002 -0.00003 0.00051 0.00049 -0.00492 D11 3.13510 0.00002 -0.00002 0.00037 0.00035 3.13545 D12 -0.00344 -0.00002 0.00002 -0.00067 -0.00065 -0.00410 D13 -3.11099 -0.00002 0.00001 -0.00046 -0.00045 -3.11143 D14 0.00001 0.00004 -0.00004 0.00106 0.00103 0.00103 D15 -3.13403 -0.00000 0.00001 -0.00006 -0.00005 -3.13409 D16 0.00589 0.00000 0.00000 0.00010 0.00010 0.00600 D17 -3.13466 0.00001 -0.00000 0.00023 0.00023 -3.13443 D18 3.10964 -0.00000 0.00001 -0.00015 -0.00013 3.10950 D19 -0.03092 -0.00000 0.00001 -0.00001 -0.00000 -0.03092 D20 1.78862 0.00001 -0.00002 0.00013 0.00011 1.78873 D21 -0.32599 -0.00000 0.00000 -0.00007 -0.00007 -0.32606 D22 -2.40308 -0.00000 -0.00000 -0.00006 -0.00006 -2.40314 D23 -1.31148 0.00001 -0.00003 0.00039 0.00036 -1.31112 D24 2.85710 0.00000 -0.00001 0.00019 0.00019 2.85728 D25 0.78001 0.00000 -0.00001 0.00021 0.00019 0.78020 D26 0.01041 0.00002 0.00005 0.00041 0.00046 0.01087 D27 -3.08274 0.00001 0.00001 0.00051 0.00051 -3.08223 D28 -0.01271 -0.00000 0.00002 -0.00003 -0.00001 -0.01272 D29 3.14093 -0.00001 -0.00002 -0.00013 -0.00015 3.14078 D30 1.13578 -0.00002 -0.00012 0.00019 0.00007 1.13585 D31 -0.96767 0.00002 -0.00013 0.00057 0.00044 -0.96724 D32 -3.02063 -0.00001 -0.00002 -0.00003 -0.00005 -3.02068 D33 -3.05705 -0.00001 -0.00015 0.00042 0.00027 -3.05678 D34 1.12268 0.00003 -0.00016 0.00079 0.00063 1.12331 D35 -0.93028 -0.00000 -0.00005 0.00020 0.00015 -0.93013 D36 -0.97250 -0.00001 -0.00014 0.00037 0.00023 -0.97228 D37 -3.07596 0.00003 -0.00015 0.00074 0.00059 -3.07537 D38 1.15427 -0.00000 -0.00004 0.00015 0.00011 1.15438 D39 -0.05562 0.00001 0.00022 -0.00071 -0.00048 -0.05610 D40 -3.13425 0.00001 0.00022 -0.00082 -0.00060 -3.13485 D41 1.98140 -0.00002 0.00024 -0.00106 -0.00081 1.98059 D42 -1.09723 -0.00003 0.00024 -0.00117 -0.00093 -1.09816 D43 -2.18845 0.00001 0.00014 -0.00041 -0.00027 -2.18872 D44 1.01610 0.00001 0.00013 -0.00052 -0.00038 1.01571 D45 0.11125 0.00000 0.00008 -0.00017 -0.00009 0.11116 D46 -3.01696 -0.00000 0.00011 -0.00038 -0.00027 -3.01724 D47 -1.94526 0.00004 0.00001 0.00013 0.00014 -1.94512 D48 1.20971 0.00003 0.00003 -0.00007 -0.00004 1.20967 D49 2.23758 -0.00004 0.00012 -0.00059 -0.00047 2.23711 D50 -0.89063 -0.00005 0.00014 -0.00079 -0.00065 -0.89128 D51 -3.10441 -0.00001 0.00001 -0.00014 -0.00013 -3.10454 D52 -0.03692 -0.00000 0.00000 -0.00026 -0.00025 -0.03717 D53 -0.02400 0.00000 0.00002 -0.00002 -0.00000 -0.02401 D54 3.04349 0.00001 0.00001 -0.00013 -0.00013 3.04336 D55 0.06166 0.00002 -0.00008 0.00056 0.00047 0.06214 D56 -3.12600 0.00000 0.00001 0.00011 0.00012 -3.12588 D57 -3.01775 0.00002 -0.00009 0.00046 0.00037 -3.01738 D58 0.07777 0.00000 0.00001 0.00001 0.00002 0.07778 D59 -3.13914 0.00001 -0.00000 0.00014 0.00014 -3.13900 D60 -0.06393 -0.00001 -0.00001 -0.00007 -0.00008 -0.06401 D61 0.07380 0.00000 0.00001 0.00025 0.00026 0.07406 D62 -3.13418 -0.00001 -0.00000 0.00004 0.00004 -3.13414 D63 -3.11233 -0.00001 -0.00002 -0.00007 -0.00009 -3.11241 D64 0.10230 -0.00000 -0.00001 0.00010 0.00009 0.10239 D65 0.09646 0.00001 -0.00001 0.00014 0.00013 0.09659 D66 -2.97210 0.00001 -0.00000 0.00031 0.00031 -2.97179 D67 -0.04190 -0.00000 0.00003 -0.00015 -0.00012 -0.04202 D68 3.02321 -0.00001 0.00002 -0.00033 -0.00031 3.02290 D69 3.04969 -0.00001 0.00006 -0.00037 -0.00031 3.04939 D70 -0.04472 -0.00000 -0.00003 0.00007 0.00005 -0.04467 D71 0.07781 0.00000 0.00001 0.00011 0.00012 0.07794 D72 -3.11872 0.00001 0.00006 0.00000 0.00006 -3.11866 D73 -3.07692 0.00001 -0.00002 0.00032 0.00030 -3.07662 D74 0.00973 0.00001 0.00003 0.00021 0.00024 0.00997 D75 0.00926 -0.00001 -0.00009 -0.00037 -0.00046 0.00879 D76 3.13801 -0.00001 -0.00005 -0.00027 -0.00032 3.13769 D77 -3.12071 -0.00000 -0.00002 -0.00001 -0.00003 -3.12075 D78 0.00804 0.00000 0.00002 0.00009 0.00012 0.00815 D79 -3.05089 -0.00000 0.00004 -0.00031 -0.00026 -3.05115 D80 0.08985 -0.00000 0.00003 -0.00028 -0.00024 0.08961 D81 0.10416 -0.00001 -0.00000 -0.00042 -0.00042 0.10374 D82 -3.03828 -0.00001 -0.00001 -0.00039 -0.00040 -3.03868 D83 -3.13841 -0.00000 -0.00000 0.00001 0.00001 -3.13840 D84 0.01160 -0.00000 -0.00000 -0.00002 -0.00002 0.01158 D85 0.00403 -0.00000 0.00001 -0.00002 -0.00001 0.00402 D86 -3.12914 -0.00000 0.00001 -0.00005 -0.00004 -3.12919 D87 3.13871 0.00000 0.00000 0.00000 0.00001 3.13872 D88 -0.00202 0.00000 0.00000 -0.00001 -0.00000 -0.00202 D89 -0.00371 0.00000 -0.00001 0.00003 0.00003 -0.00368 D90 3.13875 0.00000 -0.00000 0.00002 0.00002 3.13877 D91 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D92 -3.14011 -0.00000 0.00000 -0.00001 -0.00001 -3.14012 D93 3.13185 0.00000 -0.00000 0.00004 0.00003 3.13189 D94 -0.00677 0.00000 -0.00000 0.00002 0.00002 -0.00675 D95 -0.00143 -0.00000 -0.00000 -0.00000 -0.00001 -0.00144 D96 -3.14155 -0.00000 0.00000 -0.00003 -0.00003 -3.14158 D97 3.13721 0.00000 -0.00000 0.00001 0.00001 3.13722 D98 -0.00291 0.00000 0.00000 -0.00001 -0.00001 -0.00292 D99 0.00175 0.00000 -0.00000 0.00002 0.00002 0.00177 D100 -3.14065 -0.00000 0.00000 -0.00001 -0.00000 -3.14066 D101 -3.14132 0.00000 -0.00000 0.00005 0.00004 -3.14128 D102 -0.00054 0.00000 -0.00000 0.00002 0.00002 -0.00052 D103 0.00085 -0.00000 0.00000 -0.00003 -0.00003 0.00082 D104 3.14156 -0.00000 0.00000 -0.00002 -0.00002 3.14154 D105 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D106 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 Item Value Threshold Converged? Maximum Force 0.000202 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.004062 0.000006 NO RMS Displacement 0.000752 0.000004 NO Predicted change in Energy=-8.157448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182439 5.342170 7.723645 2 9 0 -0.325981 7.427807 1.444364 3 9 0 2.957887 10.173872 4.814291 4 8 0 2.714481 5.929329 5.037496 5 1 0 1.763725 5.756100 5.014460 6 7 0 5.160419 6.082290 1.615095 7 7 0 4.923125 8.144047 2.520713 8 7 0 4.748359 7.187613 3.460337 9 7 0 1.882732 7.713027 8.754043 10 7 0 -0.100235 9.170539 15.949779 11 6 0 5.167407 7.430078 1.437034 12 6 0 4.889250 5.968317 2.900433 13 6 0 4.417094 7.538089 4.817481 14 6 0 2.918079 7.321434 5.138397 15 6 0 2.017896 8.109736 4.121427 16 6 0 1.206896 7.410318 3.221951 17 6 0 0.448982 8.116185 2.297951 18 6 0 0.416912 9.514708 2.291839 19 6 0 1.255760 10.168882 3.161427 20 6 0 2.059717 9.502549 4.039443 21 6 0 2.566952 7.838236 6.475591 22 6 0 2.203854 7.114258 7.600444 23 6 0 1.742078 5.490023 9.354700 24 6 0 1.633284 6.829540 9.735608 25 6 0 1.264556 7.309316 11.077367 26 6 0 1.100461 6.429359 12.155889 27 6 0 0.749230 6.903774 13.409781 28 6 0 0.556842 8.278261 13.605850 29 6 0 0.721928 9.167181 12.534468 30 6 0 1.072816 8.682593 11.284750 31 6 0 0.194346 8.771237 14.898542 32 1 0 5.363673 7.900381 0.483148 33 1 0 4.785060 5.051830 3.462848 34 1 0 1.199318 6.327964 3.175126 35 1 0 -0.308340 10.024706 1.660018 36 1 0 2.578963 8.914955 6.607610 37 1 0 1.573029 4.608313 9.957350 38 1 0 1.253581 5.362866 12.027551 39 1 0 0.625033 6.218007 14.240853 40 1 0 0.573389 10.230582 12.688655 41 1 0 1.202880 9.361748 10.449613 42 1 0 4.678472 8.585170 4.957952 43 1 0 4.998650 6.918609 5.505677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076116 0.000000 3 F 5.693067 5.448034 0.000000 4 O 2.800575 4.939681 4.257372 0.000000 5 H 2.772426 4.461732 4.580700 0.966683 0.000000 6 N 6.835973 5.651561 5.641546 4.209375 4.816597 7 N 6.514014 5.405982 3.639073 4.014633 4.680051 8 N 5.307109 5.465415 3.735870 2.864851 3.656852 9 N 2.602404 7.641411 4.767952 4.205485 4.222346 10 N 9.356083 14.611473 11.591285 11.726295 11.606635 11 C 7.265733 5.493394 4.880190 4.607865 5.213945 12 C 5.566171 5.607930 5.007964 3.049291 3.779292 13 C 4.273352 5.821241 3.012748 2.352744 3.202289 14 C 3.337988 4.917430 2.871068 1.410528 1.948889 15 C 4.545599 3.622906 2.371561 2.465479 2.530161 16 C 5.049176 2.347303 3.638509 2.786099 2.501916 17 C 6.335470 1.342775 4.106172 4.173719 3.831184 18 C 7.073307 2.371763 3.640579 5.066793 4.832567 19 C 6.705947 3.600515 2.372598 4.860176 4.812942 20 C 5.558521 4.090299 1.363002 3.767323 3.882544 21 C 2.817061 5.818141 2.892740 2.394537 2.667466 22 C 1.776495 6.663009 4.206240 2.869407 2.953917 23 C 1.695913 8.402695 6.635658 4.447112 4.348443 24 C 2.561608 8.540572 6.095777 4.904245 4.843401 25 C 3.994950 9.764148 7.092191 6.362915 6.278575 26 C 4.690143 10.852115 8.448105 7.316188 7.203694 27 C 6.068347 12.025053 9.458021 8.654878 8.533919 28 C 6.772261 12.223108 9.308591 9.142733 9.034924 29 C 6.317263 11.274482 8.100252 8.405863 8.322941 30 C 5.007110 10.018199 6.902481 7.021659 6.954010 31 C 8.196960 13.531092 10.549723 10.567296 10.452229 32 H 8.312009 5.789596 5.451181 5.625420 6.171739 33 H 5.001233 5.986843 5.603595 2.745327 3.468712 34 H 4.756821 2.555724 4.535465 2.433732 2.007170 35 H 8.055911 2.605898 4.543119 6.108757 5.810915 36 H 3.763981 6.108144 2.223612 3.376030 3.630580 37 H 2.428860 9.166608 7.703528 5.220436 5.077986 38 H 4.403046 10.897836 8.836377 7.163517 7.042608 39 H 6.757707 12.888684 10.485760 9.441976 9.307863 40 H 7.151010 11.623188 8.227676 9.034671 8.962766 41 H 4.954537 9.336597 5.957889 6.584637 6.546460 42 H 4.939260 6.223290 2.346279 3.304100 4.062337 43 H 3.916067 6.716043 3.903776 2.532843 3.472386 6 7 8 9 10 6 N 0.000000 7 N 2.264353 0.000000 8 N 2.190080 1.352110 0.000000 9 N 8.022911 6.948681 6.042450 0.000000 10 N 15.578669 14.374549 13.543524 7.604941 0.000000 11 C 1.359517 1.320524 2.080419 8.025445 15.536957 12 C 1.318566 2.208876 1.349083 6.807930 14.332990 13 C 3.595435 2.428662 1.440281 4.685095 12.124324 14 C 4.356285 3.398407 2.486709 3.781293 11.376089 15 C 4.501965 3.317201 2.956819 4.651535 12.063237 16 C 4.469450 3.852330 3.556457 5.581436 12.915285 17 C 5.176935 4.479771 4.549508 6.625654 13.703493 18 C 5.894093 4.715617 5.053928 6.866932 13.672060 19 C 5.859842 4.237929 4.601691 6.140168 12.898735 20 C 5.214401 3.514423 3.594869 5.045905 12.109159 21 C 5.782200 4.613690 3.778043 2.382263 9.932228 22 C 6.755045 5.853082 4.860080 1.338818 8.902163 23 C 8.481587 7.991639 6.831037 2.307015 7.774020 24 C 8.884919 8.037767 7.015051 1.343966 6.863038 25 C 10.306209 9.343353 8.376804 2.437819 5.391401 26 C 11.300975 10.506642 9.460166 3.719181 4.832116 27 C 12.619352 11.727382 10.726837 4.859590 3.508762 28 C 13.030479 11.914810 11.031308 5.061373 2.592666 29 C 12.183983 10.907436 10.122781 4.213507 3.512878 30 C 10.815373 9.587662 8.773028 2.828516 4.834940 31 C 14.434066 13.265194 12.412874 6.459514 1.162463 32 H 2.151296 2.098839 3.122548 8.975509 16.452486 33 H 2.148705 3.235504 2.136100 6.595621 14.026879 34 H 4.264314 4.194419 3.662791 5.788762 13.151458 35 H 6.741808 5.625468 6.071280 7.776235 14.316780 36 H 6.293894 4.774110 4.194677 2.556666 9.722116 37 H 9.199738 8.889776 7.677674 3.344116 7.715111 38 H 11.144514 10.563167 9.430818 4.078596 5.631613 39 H 13.416330 12.631109 11.582810 5.824258 3.487677 40 H 12.683568 11.254372 10.576006 4.851148 3.494623 41 H 10.220844 8.842538 8.133097 2.460780 5.655661 42 H 4.203733 2.488891 2.049610 4.794487 11.999957 43 H 3.982741 3.227602 2.078083 4.570768 11.838458 11 12 13 14 15 11 C 0.000000 12 C 2.087020 0.000000 13 C 3.464398 2.522337 0.000000 14 C 4.332594 3.274893 1.548216 0.000000 15 C 4.193724 3.784333 2.562699 1.570343 0.000000 16 C 4.344188 3.967678 3.587118 2.570762 1.398558 17 C 4.845147 4.969134 4.735836 3.846583 2.405534 18 C 5.257716 5.740128 5.127119 4.378262 2.807933 19 C 5.076965 5.560136 4.433692 3.844434 2.396359 20 C 4.552516 4.668446 3.165703 2.588773 1.395850 21 C 5.684718 4.655257 2.502488 1.475961 2.432543 22 C 6.846168 5.533049 3.580915 2.571909 3.623412 23 C 8.842292 7.196598 5.651252 4.744919 5.858850 24 C 9.039746 7.619884 5.695579 4.798646 5.771123 25 C 10.401099 9.044276 7.012632 6.164872 7.042251 26 C 11.508055 10.011540 8.129057 7.303747 8.259414 27 C 12.772782 11.334074 9.363931 8.561199 9.451845 28 C 13.040582 11.777586 9.627295 8.842438 9.597778 29 C 12.080267 10.973328 8.709769 7.932952 8.577702 30 C 10.738341 9.603605 7.370187 6.560137 7.248071 31 C 14.413266 13.185336 10.999093 10.236263 10.950302 32 H 1.081483 3.130690 4.451260 5.290317 4.947235 33 H 3.147407 1.080331 2.855156 3.382926 4.176328 34 H 4.470051 3.717580 3.809963 2.792053 2.177216 35 H 6.063466 6.708789 6.203432 5.460456 3.890632 36 H 5.969904 5.269085 2.911881 2.193831 2.672879 37 H 9.668386 7.914986 6.564339 5.691440 6.820254 38 H 11.478259 9.843218 8.168508 7.353025 8.404538 39 H 13.639650 12.118210 10.243158 9.451472 10.388527 40 H 12.471840 11.515331 9.164004 8.424198 8.943265 41 H 10.033713 9.060618 6.736305 5.942541 6.502132 42 H 3.737667 3.335525 1.088315 2.174528 2.829218 43 H 4.104136 2.775305 1.093424 2.150799 3.495687 16 17 18 19 20 16 C 0.000000 17 C 1.387968 0.000000 18 C 2.432620 1.398904 0.000000 19 C 2.759661 2.368554 1.373970 0.000000 20 C 2.402713 2.747593 2.398557 1.364280 0.000000 21 C 3.552329 4.692092 4.993697 4.258500 2.993667 22 C 4.500309 5.674492 6.093981 5.471241 4.290156 23 C 6.448610 7.639799 8.236392 7.777201 6.667325 24 C 6.553384 7.640469 8.006209 7.383332 6.306593 25 C 7.856278 8.854058 9.097679 8.416609 7.414508 26 C 8.988262 10.022412 10.357900 9.742099 8.731630 27 C 10.210678 11.181809 11.425237 10.767835 9.811944 28 C 10.440366 11.309574 11.382232 10.637147 9.760822 29 C 9.489191 10.293948 10.253061 9.441518 8.606254 30 C 8.163663 9.026214 9.055113 8.260199 7.358041 31 C 11.799159 12.620175 12.630567 11.867597 11.042393 32 H 5.001999 5.243498 5.508889 5.403169 5.111780 33 H 4.292290 5.435883 6.353681 6.223427 5.250605 34 H 1.083393 2.128421 3.398190 3.841358 3.400783 35 H 3.401558 2.150104 1.088709 2.172884 3.397353 36 H 3.950847 4.873193 4.864159 3.898638 2.685212 37 H 7.304169 8.499119 9.174386 8.786646 7.694935 38 H 9.040621 10.143631 10.617056 10.084936 9.033089 39 H 11.098486 12.094089 12.397197 11.779682 10.812738 40 H 9.898167 10.604380 10.422607 9.551832 8.806138 41 H 7.486467 8.280662 8.196976 7.332933 6.468715 42 H 4.055344 5.018379 5.112053 4.177392 2.922861 43 H 4.453603 5.694134 6.169344 5.483522 4.178984 21 22 23 24 25 21 C 0.000000 22 C 1.386102 0.000000 23 C 3.805758 2.434911 0.000000 24 C 3.537925 2.228349 1.396865 0.000000 25 C 4.811687 3.606844 2.550576 1.471891 0.000000 26 C 6.033350 4.736944 3.023356 2.510339 1.401592 27 C 7.229130 5.992381 4.407734 3.779763 2.422845 28 C 7.421236 6.335017 5.220280 4.270396 2.798738 29 C 6.471491 5.545736 4.967204 3.758823 2.422653 30 C 5.106211 4.160893 3.790185 2.479469 1.402020 31 C 8.800332 7.748931 6.625407 5.700580 4.228940 32 H 6.613236 7.826772 9.880801 10.033471 11.374955 33 H 4.664835 5.294898 6.645727 7.241648 8.687411 34 H 3.878713 4.605518 6.259702 6.593924 7.963211 35 H 6.019776 7.076050 9.163825 8.899109 9.926420 36 H 1.084848 2.090200 4.469568 3.876549 4.927928 37 H 4.852105 3.497528 1.081285 2.233081 2.940241 38 H 6.219056 4.854860 2.720097 2.747418 2.166019 39 H 8.166730 6.884110 5.064804 4.657013 3.406991 40 H 6.949804 6.185449 5.912190 4.627197 3.407015 41 H 4.469298 3.764428 4.059534 2.665919 2.147174 42 H 2.705486 3.907695 6.126479 5.931392 7.122491 43 H 2.774815 3.498173 5.240334 5.406102 6.718619 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411710 1.401667 0.000000 29 C 2.789673 2.426918 1.401888 0.000000 30 C 2.415928 2.790101 2.411891 1.385548 0.000000 31 C 3.718546 2.451882 1.430204 2.454376 3.720089 32 H 12.513663 13.761692 13.980476 12.976321 11.648945 33 H 9.541636 10.893076 11.452867 10.758227 9.388575 34 H 8.981879 10.260717 10.630918 9.792157 8.445489 35 H 11.183673 12.203098 12.103780 10.956754 9.815514 36 H 6.256800 7.325456 7.312298 6.216095 4.919157 37 H 2.893632 4.226946 5.273775 5.305581 4.314158 38 H 1.085045 2.130569 3.387624 3.874587 3.406613 39 H 2.148902 1.084611 2.156971 3.408631 3.874692 40 H 3.874396 3.408607 2.157100 1.084740 2.148639 41 H 3.394226 3.874278 3.398991 2.148440 1.084261 42 H 8.322258 9.470979 9.584788 8.567180 7.282762 43 H 7.724024 8.973998 9.337617 8.529380 7.205656 31 32 33 34 35 31 C 0.000000 32 H 15.338967 0.000000 33 H 12.871820 4.162650 0.000000 34 H 12.017406 5.202028 3.816916 0.000000 35 H 13.307231 6.170049 7.343188 4.270186 0.000000 36 H 8.628244 6.803897 5.447947 4.514188 5.834958 37 H 6.606519 10.722276 7.258953 7.006812 10.085761 38 H 4.580563 12.514195 9.269424 8.905043 11.474236 39 H 2.671522 14.647851 11.611683 11.081165 13.177236 40 H 2.675250 13.317322 11.387413 10.301915 11.065743 41 H 4.599871 10.898542 8.956690 7.881752 8.943169 42 H 10.906756 4.578461 3.838123 4.514195 6.149546 43 H 10.711651 5.130587 2.775543 4.496138 7.252660 36 37 38 39 40 36 H 0.000000 37 H 5.547956 0.000000 38 H 6.614358 2.226462 0.000000 39 H 8.328131 4.673138 2.454597 0.000000 40 H 6.536995 6.330026 4.959272 4.302644 0.000000 41 H 4.105388 4.793170 4.299246 4.958883 2.482830 42 H 2.690366 7.103037 8.490721 10.402215 8.906338 43 H 3.324836 6.073692 7.679890 9.794011 9.063513 41 42 43 41 H 0.000000 42 H 6.545315 0.000000 43 H 6.694721 1.783239 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3159042 0.0582744 0.0551509 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1674959115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000381 -0.000132 0.000014 Rot= 1.000000 -0.000001 -0.000002 -0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37467468. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3295 3200. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1719 223. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53065980 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011361 -0.000007660 0.000016053 2 9 0.000007143 -0.000002377 0.000010354 3 9 -0.000014429 -0.000018782 -0.000031047 4 8 -0.000112591 -0.000077713 0.000053379 5 1 0.000099813 0.000010611 -0.000027732 6 7 0.000056592 -0.000050487 -0.000004529 7 7 0.000057013 0.000039844 0.000018864 8 7 -0.000012007 -0.000004872 -0.000033675 9 7 0.000000915 0.000005210 -0.000045440 10 7 -0.000013250 0.000004891 0.000012848 11 6 -0.000084469 -0.000003337 0.000039160 12 6 -0.000014923 0.000002262 -0.000038574 13 6 -0.000019343 0.000000160 0.000008205 14 6 0.000033753 0.000085188 -0.000015501 15 6 -0.000013312 -0.000030144 0.000024398 16 6 0.000000559 0.000018195 -0.000007483 17 6 -0.000005647 -0.000045291 -0.000031975 18 6 -0.000003482 0.000048178 -0.000002032 19 6 0.000000162 -0.000017903 0.000010458 20 6 0.000020284 0.000054105 0.000020178 21 6 0.000004054 -0.000023527 -0.000024276 22 6 -0.000010681 0.000017061 0.000014925 23 6 -0.000011342 0.000004770 -0.000006004 24 6 0.000005412 -0.000029591 0.000028646 25 6 -0.000000432 0.000004765 0.000002688 26 6 0.000003499 -0.000022670 -0.000003036 27 6 -0.000003594 -0.000013883 0.000024298 28 6 -0.000009932 -0.000000883 0.000002653 29 6 -0.000003249 0.000023810 -0.000002825 30 6 0.000005777 0.000008857 0.000001985 31 6 0.000029061 -0.000011429 -0.000023354 32 1 -0.000004038 -0.000005956 0.000014918 33 1 0.000003881 0.000018919 -0.000004242 34 1 -0.000008265 0.000010379 -0.000002119 35 1 -0.000003263 -0.000007690 0.000010532 36 1 0.000007340 -0.000003565 0.000001438 37 1 0.000003539 0.000007658 -0.000008202 38 1 -0.000005136 0.000016008 0.000005690 39 1 0.000002703 0.000004562 -0.000011167 40 1 0.000003057 -0.000010901 -0.000004496 41 1 -0.000002579 -0.000003868 0.000008967 42 1 0.000005547 -0.000010957 0.000002407 43 1 -0.000005500 0.000018052 -0.000005334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112591 RMS 0.000026459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099505 RMS 0.000013937 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -8.46D-07 DEPred=-8.16D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.94D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00753 0.00907 0.01137 0.01177 Eigenvalues --- 0.01278 0.01470 0.01550 0.01670 0.01694 Eigenvalues --- 0.01748 0.01784 0.01824 0.01987 0.02032 Eigenvalues --- 0.02067 0.02067 0.02076 0.02129 0.02137 Eigenvalues --- 0.02166 0.02172 0.02172 0.02196 0.02203 Eigenvalues --- 0.02206 0.02230 0.02272 0.02276 0.02312 Eigenvalues --- 0.02321 0.02457 0.02495 0.02510 0.03160 Eigenvalues --- 0.03574 0.04433 0.05487 0.06809 0.07340 Eigenvalues --- 0.07885 0.08184 0.09479 0.12709 0.13667 Eigenvalues --- 0.15675 0.15970 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16027 0.16038 Eigenvalues --- 0.16514 0.17332 0.19802 0.22032 0.22274 Eigenvalues --- 0.22964 0.23273 0.23448 0.23683 0.23725 Eigenvalues --- 0.23761 0.23977 0.24654 0.24903 0.24954 Eigenvalues --- 0.24998 0.24999 0.25179 0.25464 0.25855 Eigenvalues --- 0.26589 0.27669 0.28359 0.31344 0.34089 Eigenvalues --- 0.34367 0.34475 0.34948 0.35114 0.35304 Eigenvalues --- 0.35355 0.35373 0.35449 0.35510 0.35532 Eigenvalues --- 0.35782 0.35801 0.35888 0.36156 0.36859 Eigenvalues --- 0.39574 0.40926 0.41396 0.41597 0.42337 Eigenvalues --- 0.43605 0.43939 0.44407 0.45384 0.45449 Eigenvalues --- 0.46452 0.46594 0.46663 0.46974 0.48144 Eigenvalues --- 0.48715 0.49625 0.51527 0.51940 0.52189 Eigenvalues --- 0.53589 0.53860 0.54189 0.55665 0.56764 Eigenvalues --- 0.59739 0.64063 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.50659990D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51184 -0.24233 -0.08185 -0.19348 0.00582 Iteration 1 RMS(Cart)= 0.00123523 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35709 0.00001 0.00012 0.00001 0.00013 3.35722 R2 3.20481 -0.00001 0.00011 -0.00006 0.00006 3.20487 R3 2.53748 -0.00001 -0.00011 0.00001 -0.00010 2.53738 R4 2.57570 -0.00004 0.00007 -0.00011 -0.00004 2.57566 R5 1.82677 -0.00010 0.00013 -0.00028 -0.00016 1.82661 R6 2.66551 0.00007 0.00021 0.00013 0.00034 2.66586 R7 2.56911 0.00002 -0.00001 0.00005 0.00004 2.56916 R8 2.49173 -0.00003 -0.00007 -0.00005 -0.00012 2.49160 R9 2.55512 -0.00002 0.00007 -0.00009 -0.00003 2.55509 R10 2.49543 -0.00001 -0.00003 -0.00001 -0.00004 2.49539 R11 2.54940 0.00001 0.00007 0.00001 0.00008 2.54948 R12 2.72174 0.00001 -0.00009 0.00005 -0.00004 2.72170 R13 2.53000 -0.00001 -0.00004 -0.00001 -0.00005 2.52994 R14 2.53973 0.00004 -0.00005 0.00011 0.00006 2.53978 R15 2.19674 0.00002 -0.00001 0.00002 0.00001 2.19675 R16 2.04371 -0.00002 0.00001 -0.00007 -0.00006 2.04365 R17 2.04153 -0.00002 0.00002 -0.00007 -0.00006 2.04147 R18 2.92570 -0.00001 -0.00010 -0.00004 -0.00013 2.92557 R19 2.05662 -0.00001 0.00000 -0.00004 -0.00003 2.05658 R20 2.06627 -0.00002 0.00002 -0.00007 -0.00005 2.06623 R21 2.96752 0.00001 -0.00018 0.00009 -0.00008 2.96744 R22 2.78916 -0.00002 0.00015 -0.00009 0.00006 2.78922 R23 2.64289 0.00001 0.00002 0.00001 0.00003 2.64293 R24 2.63777 0.00003 0.00010 0.00003 0.00013 2.63790 R25 2.62288 -0.00000 0.00002 -0.00001 0.00000 2.62288 R26 2.04732 -0.00001 0.00005 -0.00005 -0.00000 2.04732 R27 2.64355 0.00003 0.00005 0.00008 0.00013 2.64368 R28 2.59643 0.00000 -0.00007 0.00003 -0.00004 2.59639 R29 2.05736 -0.00001 0.00002 -0.00004 -0.00002 2.05734 R30 2.57812 -0.00001 -0.00004 -0.00000 -0.00005 2.57807 R31 2.61935 0.00001 -0.00006 0.00008 0.00002 2.61937 R32 2.05007 -0.00000 -0.00002 -0.00000 -0.00002 2.05005 R33 2.63969 -0.00001 -0.00003 -0.00002 -0.00005 2.63964 R34 2.04333 -0.00001 0.00000 -0.00004 -0.00004 2.04329 R35 2.78147 0.00001 0.00001 0.00005 0.00005 2.78153 R36 2.64863 0.00001 -0.00001 0.00004 0.00003 2.64865 R37 2.64943 0.00001 0.00006 0.00000 0.00006 2.64949 R38 2.61894 0.00000 -0.00006 0.00003 -0.00003 2.61891 R39 2.05044 -0.00002 0.00003 -0.00007 -0.00005 2.05039 R40 2.64877 0.00000 0.00003 0.00000 0.00003 2.64880 R41 2.04962 -0.00001 0.00002 -0.00005 -0.00003 2.04959 R42 2.64918 0.00001 0.00001 0.00002 0.00003 2.64922 R43 2.70269 -0.00002 -0.00003 -0.00004 -0.00007 2.70262 R44 2.61831 -0.00001 -0.00006 0.00000 -0.00006 2.61825 R45 2.04986 -0.00001 0.00003 -0.00005 -0.00002 2.04984 R46 2.04896 -0.00001 -0.00000 -0.00004 -0.00004 2.04892 A1 1.55366 0.00001 -0.00008 0.00006 -0.00002 1.55364 A2 1.89708 0.00002 -0.00017 0.00020 0.00003 1.89711 A3 1.78690 -0.00004 0.00012 -0.00032 -0.00020 1.78670 A4 1.78416 -0.00004 0.00007 -0.00029 -0.00021 1.78395 A5 1.91495 0.00002 -0.00006 0.00012 0.00007 1.91502 A6 2.10879 -0.00002 -0.00006 -0.00011 -0.00017 2.10862 A7 2.25883 0.00001 0.00012 -0.00000 0.00011 2.25894 A8 1.96040 0.00001 -0.00004 0.00008 0.00005 1.96045 A9 2.01260 0.00005 -0.00010 0.00036 0.00027 2.01287 A10 2.15026 -0.00002 0.00006 -0.00018 -0.00012 2.15013 A11 2.12031 -0.00002 0.00004 -0.00019 -0.00015 2.12015 A12 1.92615 0.00002 -0.00004 0.00012 0.00008 1.92623 A13 2.21509 -0.00000 -0.00003 -0.00000 -0.00003 2.21507 A14 2.14194 -0.00001 0.00007 -0.00011 -0.00005 2.14189 A15 1.96487 0.00000 -0.00010 0.00006 -0.00004 1.96483 A16 1.87602 -0.00000 0.00009 -0.00006 0.00003 1.87605 A17 1.91014 0.00000 0.00000 0.00007 0.00007 1.91022 A18 1.91816 0.00000 0.00006 0.00001 0.00007 1.91822 A19 1.88097 -0.00000 -0.00007 0.00005 -0.00002 1.88094 A20 1.91358 -0.00001 0.00002 -0.00013 -0.00011 1.91347 A21 1.83697 -0.00000 -0.00009 0.00005 -0.00004 1.83692 A22 1.94590 0.00001 -0.00005 0.00011 0.00006 1.94596 A23 1.95632 -0.00001 -0.00023 0.00006 -0.00017 1.95615 A24 1.92894 0.00000 0.00026 0.00000 0.00026 1.92920 A25 1.94887 0.00001 0.00024 -0.00010 0.00014 1.94901 A26 1.84895 -0.00001 -0.00012 -0.00012 -0.00024 1.84871 A27 2.09194 0.00002 0.00001 0.00010 0.00011 2.09205 A28 2.11971 -0.00001 0.00006 -0.00005 0.00000 2.11972 A29 2.06987 -0.00001 -0.00008 -0.00004 -0.00011 2.06975 A30 2.08343 0.00002 0.00001 0.00010 0.00010 2.08353 A31 2.13114 -0.00000 0.00012 -0.00003 0.00009 2.13122 A32 2.06631 -0.00002 -0.00016 -0.00004 -0.00020 2.06611 A33 2.06875 -0.00000 0.00001 -0.00003 -0.00003 2.06872 A34 2.09036 0.00002 -0.00001 0.00009 0.00008 2.09044 A35 2.12216 -0.00001 0.00001 -0.00009 -0.00008 2.12209 A36 2.04792 -0.00001 0.00001 -0.00004 -0.00003 2.04790 A37 2.07844 -0.00000 0.00000 -0.00002 -0.00002 2.07842 A38 2.15432 0.00001 -0.00002 0.00005 0.00003 2.15436 A39 2.13478 0.00001 -0.00002 0.00008 0.00006 2.13483 A40 2.06896 0.00000 -0.00001 0.00001 -0.00000 2.06896 A41 2.11020 0.00000 -0.00007 0.00005 -0.00002 2.11018 A42 2.10307 -0.00000 0.00008 -0.00006 0.00001 2.10308 A43 2.23275 0.00002 -0.00015 0.00030 0.00015 2.23290 A44 2.04333 -0.00001 0.00007 -0.00016 -0.00009 2.04324 A45 2.00704 -0.00001 0.00008 -0.00014 -0.00006 2.00698 A46 1.96436 -0.00001 0.00006 -0.00009 -0.00003 1.96432 A47 2.19008 0.00001 -0.00006 0.00014 0.00008 2.19017 A48 2.12761 -0.00000 -0.00000 -0.00005 -0.00005 2.12756 A49 1.94560 0.00001 -0.00000 0.00002 0.00002 1.94562 A50 2.10080 -0.00001 0.00008 -0.00005 0.00003 2.10082 A51 2.23673 -0.00000 -0.00007 0.00003 -0.00004 2.23669 A52 2.00069 -0.00001 0.00006 -0.00008 -0.00002 2.00067 A53 2.09209 0.00001 -0.00004 0.00007 0.00003 2.09211 A54 2.19034 0.00000 -0.00003 0.00001 -0.00001 2.19033 A55 2.12486 -0.00000 0.00002 -0.00002 -0.00000 2.12486 A56 2.08102 0.00000 -0.00000 0.00002 0.00002 2.08104 A57 2.07730 -0.00000 -0.00002 0.00001 -0.00002 2.07728 A58 2.10710 0.00000 0.00001 0.00000 0.00001 2.10712 A59 2.10546 0.00000 -0.00001 0.00004 0.00003 2.10549 A60 2.07059 -0.00000 -0.00000 -0.00004 -0.00004 2.07055 A61 2.09096 -0.00001 0.00003 -0.00004 -0.00002 2.09095 A62 2.10116 -0.00000 -0.00001 -0.00001 -0.00002 2.10114 A63 2.09106 0.00001 -0.00002 0.00005 0.00003 2.09109 A64 2.09292 0.00001 -0.00005 0.00006 0.00001 2.09294 A65 2.09350 -0.00001 0.00002 -0.00004 -0.00002 2.09349 A66 2.09676 -0.00000 0.00003 -0.00003 0.00000 2.09676 A67 2.09137 -0.00001 0.00004 -0.00004 -0.00001 2.09136 A68 2.09077 0.00001 -0.00003 0.00005 0.00002 2.09079 A69 2.10105 -0.00000 -0.00001 -0.00001 -0.00002 2.10103 A70 2.10671 0.00000 -0.00001 0.00002 0.00001 2.10672 A71 2.07510 0.00000 -0.00002 0.00002 0.00001 2.07511 A72 2.10138 -0.00000 0.00003 -0.00004 -0.00002 2.10136 A73 3.14031 0.00000 -0.00045 0.00046 0.00001 3.14032 A74 3.14163 -0.00002 0.00016 -0.00123 -0.00108 3.14055 D1 -0.00498 0.00001 0.00007 0.00006 0.00013 -0.00486 D2 3.08605 0.00001 -0.00012 0.00020 0.00008 3.08613 D3 -0.00202 -0.00001 -0.00004 -0.00015 -0.00019 -0.00221 D4 3.12859 -0.00000 -0.00003 0.00005 0.00002 3.12861 D5 -2.90347 0.00001 0.00130 0.00112 0.00242 -2.90105 D6 -0.81158 0.00002 0.00153 0.00121 0.00274 -0.80884 D7 1.25790 0.00001 0.00119 0.00117 0.00236 1.26026 D8 0.00241 0.00003 -0.00026 0.00145 0.00119 0.00359 D9 3.13740 -0.00000 -0.00001 0.00001 -0.00000 3.13740 D10 -0.00492 -0.00002 0.00015 -0.00079 -0.00064 -0.00556 D11 3.13545 -0.00001 0.00001 -0.00029 -0.00028 3.13517 D12 -0.00410 0.00002 -0.00015 0.00086 0.00072 -0.00338 D13 -3.11143 0.00002 -0.00012 0.00065 0.00054 -3.11090 D14 0.00103 -0.00003 0.00026 -0.00146 -0.00120 -0.00017 D15 -3.13409 -0.00000 0.00001 -0.00005 -0.00003 -3.13412 D16 0.00600 0.00000 -0.00000 -0.00003 -0.00004 0.00596 D17 -3.13443 -0.00001 0.00013 -0.00051 -0.00038 -3.13481 D18 3.10950 0.00000 -0.00004 0.00020 0.00016 3.10966 D19 -0.03092 -0.00001 0.00009 -0.00028 -0.00019 -0.03111 D20 1.78873 0.00000 0.00014 0.00005 0.00019 1.78892 D21 -0.32606 -0.00000 0.00007 0.00004 0.00011 -0.32595 D22 -2.40314 0.00001 -0.00001 0.00019 0.00018 -2.40296 D23 -1.31112 -0.00000 0.00019 -0.00021 -0.00003 -1.31115 D24 2.85728 -0.00001 0.00011 -0.00022 -0.00011 2.85717 D25 0.78020 0.00000 0.00004 -0.00007 -0.00004 0.78017 D26 0.01087 -0.00000 -0.00008 0.00005 -0.00003 0.01084 D27 -3.08223 -0.00000 0.00010 -0.00009 0.00002 -3.08222 D28 -0.01272 -0.00000 0.00004 -0.00017 -0.00012 -0.01285 D29 3.14078 -0.00000 0.00004 -0.00009 -0.00006 3.14072 D30 1.13585 0.00001 0.00021 0.00025 0.00046 1.13631 D31 -0.96724 -0.00000 0.00018 0.00010 0.00027 -0.96696 D32 -3.02068 0.00000 0.00001 0.00030 0.00031 -3.02036 D33 -3.05678 0.00001 0.00030 0.00022 0.00052 -3.05626 D34 1.12331 -0.00000 0.00027 0.00006 0.00033 1.12364 D35 -0.93013 0.00000 0.00010 0.00027 0.00037 -0.92975 D36 -0.97228 0.00001 0.00031 0.00010 0.00041 -0.97186 D37 -3.07537 -0.00001 0.00028 -0.00006 0.00023 -3.07514 D38 1.15438 -0.00000 0.00011 0.00015 0.00027 1.15465 D39 -0.05610 -0.00001 -0.00033 0.00016 -0.00017 -0.05627 D40 -3.13485 -0.00000 -0.00023 0.00006 -0.00017 -3.13502 D41 1.98059 0.00000 -0.00030 0.00028 -0.00002 1.98056 D42 -1.09816 0.00000 -0.00021 0.00018 -0.00002 -1.09818 D43 -2.18872 0.00001 0.00006 0.00009 0.00015 -2.18857 D44 1.01571 0.00001 0.00016 -0.00000 0.00015 1.01587 D45 0.11116 -0.00000 -0.00065 0.00004 -0.00061 0.11054 D46 -3.01724 -0.00000 -0.00053 0.00003 -0.00049 -3.01773 D47 -1.94512 -0.00000 -0.00055 0.00000 -0.00055 -1.94567 D48 1.20967 -0.00000 -0.00042 -0.00001 -0.00043 1.20924 D49 2.23711 -0.00000 -0.00093 0.00013 -0.00080 2.23632 D50 -0.89128 -0.00000 -0.00080 0.00012 -0.00068 -0.89196 D51 -3.10454 -0.00000 0.00003 -0.00021 -0.00019 -3.10473 D52 -0.03717 0.00000 -0.00052 0.00018 -0.00034 -0.03751 D53 -0.02401 -0.00000 -0.00006 -0.00012 -0.00018 -0.02419 D54 3.04336 -0.00000 -0.00061 0.00028 -0.00034 3.04302 D55 0.06214 0.00001 0.00003 0.00055 0.00058 0.06271 D56 -3.12588 0.00001 -0.00013 0.00053 0.00040 -3.12549 D57 -3.01738 0.00001 0.00013 0.00044 0.00057 -3.01681 D58 0.07778 0.00001 -0.00004 0.00043 0.00039 0.07817 D59 -3.13900 0.00000 -0.00001 0.00022 0.00021 -3.13879 D60 -0.06401 -0.00000 0.00012 -0.00032 -0.00020 -0.06422 D61 0.07406 -0.00000 0.00050 -0.00016 0.00034 0.07440 D62 -3.13414 -0.00001 0.00064 -0.00070 -0.00007 -3.13420 D63 -3.11241 -0.00000 0.00007 -0.00010 -0.00003 -3.11245 D64 0.10239 0.00000 0.00010 0.00005 0.00016 0.10255 D65 0.09659 0.00001 -0.00006 0.00045 0.00039 0.09698 D66 -2.97179 0.00001 -0.00003 0.00061 0.00058 -2.97121 D67 -0.04202 -0.00000 -0.00004 -0.00015 -0.00019 -0.04220 D68 3.02290 -0.00001 -0.00008 -0.00031 -0.00039 3.02252 D69 3.04939 -0.00001 -0.00008 -0.00032 -0.00039 3.04899 D70 -0.04467 -0.00000 0.00009 -0.00030 -0.00020 -0.04488 D71 0.07794 0.00001 0.00017 0.00025 0.00042 0.07835 D72 -3.11866 0.00000 -0.00003 0.00040 0.00036 -3.11830 D73 -3.07662 0.00000 0.00004 0.00026 0.00030 -3.07632 D74 0.00997 0.00000 -0.00016 0.00041 0.00025 0.01021 D75 0.00879 0.00001 0.00001 0.00021 0.00022 0.00901 D76 3.13769 0.00001 0.00002 0.00014 0.00015 3.13785 D77 -3.12075 0.00000 -0.00000 -0.00001 -0.00001 -3.12076 D78 0.00815 -0.00000 0.00000 -0.00008 -0.00008 0.00808 D79 -3.05115 -0.00001 -0.00043 -0.00047 -0.00090 -3.05205 D80 0.08961 -0.00001 -0.00038 -0.00050 -0.00088 0.08873 D81 0.10374 -0.00000 -0.00044 -0.00039 -0.00082 0.10292 D82 -3.03868 -0.00000 -0.00039 -0.00042 -0.00081 -3.03949 D83 -3.13840 -0.00000 0.00002 -0.00003 -0.00000 -3.13841 D84 0.01158 -0.00000 0.00001 -0.00009 -0.00008 0.01150 D85 0.00402 -0.00000 -0.00002 0.00000 -0.00002 0.00400 D86 -3.12919 -0.00000 -0.00004 -0.00006 -0.00010 -3.12929 D87 3.13872 0.00000 -0.00002 0.00003 0.00001 3.13872 D88 -0.00202 0.00000 -0.00004 0.00006 0.00002 -0.00200 D89 -0.00368 0.00000 0.00003 -0.00001 0.00002 -0.00366 D90 3.13877 0.00000 0.00001 0.00003 0.00004 3.13881 D91 -0.00148 -0.00000 0.00001 -0.00002 -0.00000 -0.00148 D92 -3.14012 -0.00000 -0.00000 -0.00001 -0.00002 -3.14014 D93 3.13189 0.00000 0.00003 0.00005 0.00008 3.13196 D94 -0.00675 0.00000 0.00002 0.00005 0.00006 -0.00669 D95 -0.00144 0.00000 -0.00000 0.00003 0.00003 -0.00141 D96 -3.14158 0.00000 -0.00003 0.00007 0.00004 -3.14154 D97 3.13722 0.00000 0.00001 0.00003 0.00004 3.13726 D98 -0.00292 0.00000 -0.00001 0.00007 0.00005 -0.00287 D99 0.00177 -0.00000 0.00001 -0.00003 -0.00003 0.00174 D100 -3.14066 -0.00000 -0.00001 -0.00000 -0.00001 -3.14066 D101 -3.14128 -0.00000 0.00003 -0.00007 -0.00004 -3.14132 D102 -0.00052 -0.00000 0.00002 -0.00004 -0.00002 -0.00054 D103 0.00082 0.00000 -0.00002 0.00002 0.00000 0.00082 D104 3.14154 -0.00000 0.00000 -0.00002 -0.00001 3.14153 D105 -3.13993 -0.00000 -0.00001 -0.00001 -0.00002 -3.13995 D106 0.00079 -0.00000 0.00001 -0.00005 -0.00003 0.00075 Item Value Threshold Converged? Maximum Force 0.000100 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.005332 0.000006 NO RMS Displacement 0.001235 0.000004 NO Predicted change in Energy=-2.220188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182887 5.341746 7.723917 2 9 0 -0.326983 7.427255 1.446116 3 9 0 2.958602 10.173570 4.814046 4 8 0 2.715604 5.928780 5.037657 5 1 0 1.764977 5.755573 5.012631 6 7 0 5.160427 6.083169 1.614022 7 7 0 4.923412 8.144721 2.520664 8 7 0 4.748755 7.187813 3.459805 9 7 0 1.883208 7.712784 8.753927 10 7 0 -0.101850 9.171237 15.948957 11 6 0 5.166564 7.431061 1.436551 12 6 0 4.889502 5.968727 2.899303 13 6 0 4.417938 7.537836 4.817152 14 6 0 2.919078 7.321099 5.138400 15 6 0 2.018301 8.109280 4.121929 16 6 0 1.206998 7.409895 3.222673 17 6 0 0.448355 8.115705 2.299226 18 6 0 0.415694 9.514285 2.293658 19 6 0 1.254982 10.168447 3.162798 20 6 0 2.059783 9.502178 4.040052 21 6 0 2.568032 7.837778 6.475698 22 6 0 2.204539 7.113883 7.600489 23 6 0 1.741926 5.489892 9.354815 24 6 0 1.633375 6.829444 9.735569 25 6 0 1.264433 7.309427 11.077227 26 6 0 1.098910 6.429486 12.155562 27 6 0 0.747521 6.904066 13.409328 28 6 0 0.556408 8.278738 13.605478 29 6 0 0.722895 9.167651 12.534287 30 6 0 1.073925 8.682892 11.284707 31 6 0 0.193805 8.771880 14.898035 32 1 0 5.362424 7.901773 0.482818 33 1 0 4.785685 5.052045 3.461413 34 1 0 1.199720 6.327559 3.175378 35 1 0 -0.310409 10.024187 1.662753 36 1 0 2.580363 8.914471 6.607811 37 1 0 1.572569 4.608322 9.957546 38 1 0 1.250948 5.362870 12.027178 39 1 0 0.622212 6.218298 14.240212 40 1 0 0.575342 10.231170 12.688523 41 1 0 1.205051 9.362028 10.449745 42 1 0 4.679448 8.584822 4.957946 43 1 0 4.999646 6.918155 5.504999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075280 0.000000 3 F 5.693471 5.447960 0.000000 4 O 2.800784 4.939831 4.257615 0.000000 5 H 2.774342 4.459916 4.580707 0.966601 0.000000 6 N 6.837125 5.652117 5.640883 4.209783 4.815282 7 N 6.514676 5.407038 3.638174 4.014981 4.679064 8 N 5.307947 5.465838 3.735420 2.865046 3.655887 9 N 2.602412 7.640064 4.768082 4.205498 4.223973 10 N 9.356083 14.609057 11.591258 11.726381 11.608403 11 C 7.266261 5.493557 4.878927 4.607822 5.212140 12 C 5.567385 5.608098 5.007526 3.049589 3.778127 13 C 4.274056 5.821545 3.012767 2.352791 3.202011 14 C 3.338371 4.917432 2.871125 1.410710 1.949009 15 C 4.545399 3.622912 2.371599 2.465637 2.529320 16 C 5.048842 2.347243 3.638473 2.786353 2.500415 17 C 6.334882 1.342724 4.106150 4.173974 3.829659 18 C 7.072536 2.371833 3.640521 5.067047 4.831283 19 C 6.705361 3.600520 2.372545 4.860380 4.812010 20 C 5.558347 4.090288 1.362978 3.767558 3.881993 21 C 2.817191 5.817761 2.893019 2.394580 2.668528 22 C 1.776562 6.662065 4.206490 2.869453 2.955542 23 C 1.695942 8.401266 6.635942 4.447304 4.350365 24 C 2.561631 8.539052 6.095965 4.904364 4.845271 25 C 3.994998 9.762417 7.092317 6.363056 6.280472 26 C 4.690166 10.849928 8.448342 7.316350 7.205503 27 C 6.068361 12.022758 9.458193 8.655022 8.535735 28 C 6.772304 12.221108 9.308609 9.142865 9.036814 29 C 6.317339 11.272921 8.100147 8.405987 8.324873 30 C 5.007223 10.016838 6.902433 7.021814 6.955982 31 C 8.196964 13.528982 10.549676 10.567390 10.454085 32 H 8.312443 5.789858 5.449675 5.625382 6.169846 33 H 5.002742 5.986853 5.603380 2.745623 3.467838 34 H 4.756853 2.555484 4.535492 2.434134 2.005538 35 H 8.054780 2.606006 4.543060 6.108935 5.809473 36 H 3.764046 6.107992 2.223958 3.376096 3.631541 37 H 2.428888 9.165103 7.703809 5.220674 5.079900 38 H 4.403068 10.895432 8.836752 7.163719 7.044311 39 H 6.757673 12.886095 10.485967 9.442093 9.309580 40 H 7.151082 11.621869 8.227432 9.034768 8.964682 41 H 4.954691 9.335727 5.957738 6.584804 6.548453 42 H 4.939733 6.223926 2.346516 3.304179 4.062238 43 H 3.916989 6.716151 3.903973 2.532611 3.472334 6 7 8 9 10 6 N 0.000000 7 N 2.264546 0.000000 8 N 2.190120 1.352096 0.000000 9 N 8.023344 6.948596 6.042738 0.000000 10 N 15.579411 14.374493 13.544049 7.604997 0.000000 11 C 1.359539 1.320506 2.080214 8.025198 15.536870 12 C 1.318500 2.208951 1.349126 6.808536 14.333985 13 C 3.595467 2.428512 1.440259 4.685474 12.124915 14 C 4.356300 3.398272 2.486597 3.781333 11.376166 15 C 4.501963 3.317375 2.956837 4.650899 12.062395 16 C 4.469626 3.852859 3.556627 5.580661 12.914090 17 C 5.177289 4.480626 4.549875 6.624524 13.701534 18 C 5.894654 4.716647 5.054482 6.865427 13.669408 19 C 5.860094 4.238536 4.602048 6.138866 12.896561 20 C 5.214330 3.514485 3.594933 5.045169 12.108022 21 C 5.782305 4.613494 3.778045 2.382212 9.932220 22 C 6.755548 5.853164 4.860429 1.338789 8.902193 23 C 8.482806 7.992221 6.831918 2.307006 7.773964 24 C 8.885749 8.037982 7.015642 1.343996 6.863030 25 C 10.307023 9.343480 8.377375 2.437888 5.391365 26 C 11.302209 10.507146 9.461111 3.719287 4.832066 27 C 12.620493 11.727758 10.727693 4.859688 3.508733 28 C 13.031213 11.914772 11.031798 5.061447 2.592634 29 C 12.184330 10.907033 10.122921 4.213559 3.512860 30 C 10.815739 9.587317 8.773183 2.828586 4.834889 31 C 14.434732 13.265060 12.413297 6.459553 1.162469 32 H 2.151219 2.098706 3.122303 8.975071 16.452090 33 H 2.148604 3.235525 2.136088 6.596561 14.028346 34 H 4.264359 4.194831 3.662865 5.788455 13.150851 35 H 6.742702 5.626836 6.072030 7.774271 14.313163 36 H 6.293721 4.773591 4.194427 2.556539 9.721995 37 H 9.201211 8.890528 7.678709 3.344081 7.714977 38 H 11.146151 10.564067 9.432124 4.078728 5.631524 39 H 13.417687 12.631676 11.583847 5.824338 3.487681 40 H 12.683591 11.253637 10.575852 4.851168 3.494635 41 H 10.220856 8.841853 8.132915 2.460833 5.655592 42 H 4.203740 2.488685 2.049601 4.794673 12.000292 43 H 3.982807 3.227465 2.078095 4.571560 11.839675 11 12 13 14 15 11 C 0.000000 12 C 2.086822 0.000000 13 C 3.464146 2.522423 0.000000 14 C 4.332087 3.274910 1.548147 0.000000 15 C 4.193185 3.784254 2.562838 1.570299 0.000000 16 C 4.343829 3.967666 3.587321 2.570820 1.398576 17 C 4.845043 4.969244 4.736188 3.846658 2.405623 18 C 5.257873 5.740448 5.127605 4.378305 2.808018 19 C 5.076780 5.560289 4.434106 3.844426 2.396406 20 C 4.551905 4.668393 3.165979 2.588796 1.395919 21 C 5.684259 4.655446 2.502578 1.475994 2.432313 22 C 6.846045 5.533675 3.581318 2.572040 3.622965 23 C 8.842804 7.197927 5.652035 4.745225 5.858384 24 C 9.039860 7.620875 5.696178 4.798825 5.770537 25 C 10.401157 9.045277 7.013224 6.165035 7.041608 26 C 11.508526 10.012953 8.129985 7.304009 8.258707 27 C 12.773139 11.335409 9.364781 8.561415 9.451095 28 C 13.040510 11.778541 9.627826 8.842550 9.597059 29 C 12.079805 10.973907 8.709983 7.932977 8.577061 30 C 10.737922 9.604183 7.370404 6.560196 7.247501 31 C 14.413108 13.186235 10.999562 10.236325 10.949533 32 H 1.081451 3.130450 4.450949 5.289760 4.946650 33 H 3.147197 1.080302 2.855245 3.383062 4.176287 34 H 4.469574 3.717455 3.810134 2.792269 2.177283 35 H 6.064050 6.709313 6.203985 5.460438 3.890669 36 H 5.969161 5.269019 2.911747 2.193794 2.672799 37 H 9.669127 7.916536 6.565199 5.691785 6.819810 38 H 11.479149 9.845012 8.169749 7.353407 8.403842 39 H 13.640223 12.119747 10.244159 9.451706 10.387710 40 H 12.471039 11.515608 9.163956 8.424131 8.942655 41 H 10.032940 9.060841 6.736202 5.942530 6.501692 42 H 3.737469 3.335579 1.088296 2.174503 2.829623 43 H 4.104047 2.775463 1.093399 2.150703 3.495723 16 17 18 19 20 16 C 0.000000 17 C 1.387970 0.000000 18 C 2.432630 1.398973 0.000000 19 C 2.759619 2.368577 1.373949 0.000000 20 C 2.402707 2.747632 2.398555 1.364256 0.000000 21 C 3.552137 4.691823 4.993265 4.258102 2.993480 22 C 4.499776 5.673730 6.092975 5.470386 4.289711 23 C 6.447924 7.638688 8.234960 7.776057 6.666797 24 C 6.552597 7.639236 8.004571 7.381967 6.305889 25 C 7.855407 8.852647 9.095759 8.415003 7.413674 26 C 8.987180 10.020675 10.355671 9.740328 8.730763 27 C 10.209551 11.179979 11.422849 10.765922 9.810991 28 C 10.439387 11.307944 11.379967 10.635251 9.759832 29 C 9.488425 10.292640 10.251098 9.439784 8.605301 30 C 8.163004 9.025072 9.053367 8.258636 7.357186 31 C 11.798120 12.618453 12.628172 11.865592 11.041331 32 H 5.001631 5.243393 5.509035 5.402886 5.111032 33 H 4.292255 5.435910 6.353901 6.223552 5.250624 34 H 1.083393 2.128299 3.398139 3.841306 3.400819 35 H 3.401528 2.150145 1.088699 2.172876 3.397330 36 H 3.950828 4.873130 4.863896 3.898360 2.685105 37 H 7.303491 8.497968 9.172896 8.785469 7.694410 38 H 9.039445 10.141761 10.614769 10.083195 9.032291 39 H 11.097209 12.092044 12.394609 11.777656 10.811741 40 H 9.897520 10.603246 10.420779 9.550146 8.805172 41 H 7.486080 8.279907 8.195610 7.331603 6.467949 42 H 4.055803 5.019064 5.112917 4.178204 2.923477 43 H 4.453650 5.694327 6.169701 5.483869 4.179239 21 22 23 24 25 21 C 0.000000 22 C 1.386111 0.000000 23 C 3.805828 2.434958 0.000000 24 C 3.537948 2.228385 1.396839 0.000000 25 C 4.811714 3.606902 2.550571 1.471920 0.000000 26 C 6.033445 4.737036 3.023325 2.510376 1.401606 27 C 7.229197 5.992457 4.407699 3.779790 2.422852 28 C 7.421242 6.335070 5.220273 4.270422 2.798735 29 C 6.471444 5.545772 4.967231 3.758857 2.422661 30 C 5.106187 4.160954 3.790246 2.479533 1.402051 31 C 8.800298 7.748947 6.625362 5.700568 4.228899 32 H 6.612665 7.826509 9.881169 10.033399 11.374792 33 H 4.665213 5.295795 6.647433 7.243013 8.688821 34 H 3.878808 4.605385 6.259481 6.593637 7.962880 35 H 6.019157 7.074711 9.161862 8.896911 9.923828 36 H 1.084838 2.090160 4.469536 3.876466 4.927830 37 H 4.852174 3.497562 1.081264 2.233015 2.940171 38 H 6.219229 4.854994 2.720059 2.747465 2.166027 39 H 8.166799 6.884167 5.064726 4.657012 3.406976 40 H 6.949700 6.185455 5.912213 4.627214 3.407009 41 H 4.469239 3.764490 4.059624 2.665987 2.147191 42 H 2.705499 3.907924 6.126996 5.931745 7.122820 43 H 2.775015 3.498859 5.241542 5.407160 6.719720 26 27 28 29 30 26 C 0.000000 27 C 1.385867 0.000000 28 C 2.411699 1.401685 0.000000 29 C 2.789689 2.426957 1.401904 0.000000 30 C 2.415957 2.790121 2.411875 1.385519 0.000000 31 C 3.718492 2.451853 1.430166 2.454358 3.720036 32 H 12.513918 13.761810 13.980132 12.975576 11.648269 33 H 9.543474 10.894850 11.454274 10.759252 9.389577 34 H 8.981328 10.260145 10.630519 9.791969 8.445391 35 H 11.180657 12.199852 12.100687 10.954068 9.813127 36 H 6.256788 7.325412 7.312174 6.215899 4.918978 37 H 2.893488 4.226813 5.273703 5.305565 4.314178 38 H 1.085020 2.130507 3.387580 3.874578 3.406632 39 H 2.148862 1.084596 2.156995 3.408665 3.874697 40 H 3.874400 3.408641 2.157118 1.084728 2.148593 41 H 3.394242 3.874280 3.398957 2.148388 1.084243 42 H 8.322945 9.471581 9.585038 8.567085 7.282673 43 H 7.725577 8.975477 9.338700 8.530048 7.206290 31 32 33 34 35 31 C 0.000000 32 H 15.338519 0.000000 33 H 12.873184 4.162404 0.000000 34 H 12.016957 5.201551 3.816791 0.000000 35 H 13.303954 6.170730 7.343537 4.270080 0.000000 36 H 8.628082 6.803011 5.448082 4.514408 5.834520 37 H 6.606409 10.722886 7.260905 7.006611 10.083689 38 H 4.580471 12.514892 9.271641 8.904359 11.471139 39 H 2.671525 14.648194 11.613663 11.080433 13.173725 40 H 2.675264 13.316211 11.388147 10.301842 11.063227 41 H 4.599802 10.897509 8.957325 7.881905 8.941269 42 H 10.906941 4.578185 3.838152 4.514564 6.150507 43 H 10.712681 5.130440 2.775678 4.496151 7.253066 36 37 38 39 40 36 H 0.000000 37 H 5.547909 0.000000 38 H 6.614435 2.226244 0.000000 39 H 8.328100 4.672947 2.454503 0.000000 40 H 6.536732 6.330018 4.959251 4.302683 0.000000 41 H 4.105148 4.793230 4.299263 4.958869 2.482755 42 H 2.690146 7.103608 8.491740 10.402984 8.905952 43 H 3.324817 6.074978 7.681828 9.795697 9.063860 41 42 43 41 H 0.000000 42 H 6.544871 0.000000 43 H 6.694922 1.783136 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158562 0.0582779 0.0551557 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1603318110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.001308 -0.000820 0.000583 Rot= 1.000000 0.000016 0.000000 -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= 37467468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2174 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2526 1733. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53065990 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011457 0.000023084 0.000001319 2 9 -0.000002999 -0.000011643 -0.000019185 3 9 -0.000016103 -0.000023145 -0.000013385 4 8 -0.000020496 0.000026131 0.000035831 5 1 0.000026891 0.000001411 0.000002357 6 7 -0.000079876 0.000032675 -0.000042304 7 7 -0.000084108 -0.000056825 -0.000035772 8 7 0.000029675 -0.000021519 0.000023214 9 7 0.000005307 0.000008245 -0.000003569 10 7 0.000027093 0.000004469 0.000011816 11 6 0.000127533 0.000045884 -0.000052234 12 6 0.000009379 0.000013700 0.000075773 13 6 -0.000017105 -0.000012267 0.000023583 14 6 -0.000007996 -0.000022855 0.000015952 15 6 0.000001207 0.000005758 0.000009041 16 6 0.000001940 0.000012772 -0.000011430 17 6 -0.000000080 0.000011902 0.000018662 18 6 0.000000001 -0.000006500 -0.000003806 19 6 -0.000008412 0.000003589 0.000003052 20 6 0.000032264 0.000005596 0.000015104 21 6 0.000009379 -0.000031051 -0.000042094 22 6 -0.000004734 -0.000022619 0.000011346 23 6 0.000017263 0.000004801 -0.000033147 24 6 -0.000015108 0.000003304 0.000024329 25 6 -0.000001142 0.000017000 -0.000003514 26 6 0.000003301 -0.000006728 -0.000024480 27 6 -0.000002806 0.000017267 0.000023468 28 6 0.000029671 -0.000011766 -0.000010965 29 6 -0.000003734 0.000010995 0.000022810 30 6 0.000009961 -0.000031083 -0.000016529 31 6 -0.000053446 -0.000004196 -0.000007640 32 1 0.000000177 0.000002437 -0.000012998 33 1 -0.000000219 0.000002184 0.000013131 34 1 -0.000009624 0.000003043 0.000002967 35 1 -0.000004940 -0.000003139 0.000003202 36 1 0.000001275 0.000008851 0.000002830 37 1 0.000004488 -0.000007192 -0.000003516 38 1 -0.000001806 -0.000000054 0.000000009 39 1 0.000001593 0.000001267 -0.000000300 40 1 0.000001841 -0.000003375 0.000000579 41 1 -0.000000430 0.000002053 -0.000003036 42 1 0.000004933 0.000004146 -0.000006114 43 1 0.000001446 0.000003394 0.000005645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127533 RMS 0.000024071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075670 RMS 0.000015748 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.01D-07 DEPred=-2.22D-07 R= 4.55D-01 Trust test= 4.55D-01 RLast= 5.91D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00427 0.00915 0.01137 0.01179 Eigenvalues --- 0.01291 0.01470 0.01551 0.01691 0.01737 Eigenvalues --- 0.01784 0.01807 0.01861 0.01987 0.02032 Eigenvalues --- 0.02051 0.02067 0.02068 0.02129 0.02137 Eigenvalues --- 0.02171 0.02172 0.02174 0.02200 0.02203 Eigenvalues --- 0.02206 0.02245 0.02271 0.02296 0.02313 Eigenvalues --- 0.02321 0.02462 0.02496 0.02510 0.03141 Eigenvalues --- 0.04397 0.05337 0.05616 0.06678 0.07319 Eigenvalues --- 0.07839 0.08157 0.09482 0.12669 0.13594 Eigenvalues --- 0.15713 0.15968 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16016 0.16056 Eigenvalues --- 0.16502 0.17264 0.19819 0.22038 0.22263 Eigenvalues --- 0.22961 0.23226 0.23426 0.23686 0.23716 Eigenvalues --- 0.23769 0.23966 0.24781 0.24917 0.24942 Eigenvalues --- 0.24996 0.25002 0.25298 0.25428 0.25851 Eigenvalues --- 0.26664 0.27670 0.28488 0.32730 0.34135 Eigenvalues --- 0.34336 0.34467 0.34944 0.35101 0.35286 Eigenvalues --- 0.35350 0.35366 0.35439 0.35509 0.35540 Eigenvalues --- 0.35771 0.35801 0.35881 0.36168 0.38394 Eigenvalues --- 0.40297 0.41057 0.41567 0.41765 0.42356 Eigenvalues --- 0.43564 0.43964 0.44387 0.45378 0.45642 Eigenvalues --- 0.46363 0.46594 0.46662 0.46873 0.48301 Eigenvalues --- 0.49163 0.49606 0.51527 0.52048 0.52642 Eigenvalues --- 0.53281 0.53877 0.54275 0.55783 0.57001 Eigenvalues --- 0.59997 0.67627 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.55249669D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81077 0.67555 -0.26185 -0.10451 -0.10470 RFO-DIIS coefs: -0.01526 Iteration 1 RMS(Cart)= 0.00075798 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35722 -0.00003 0.00009 -0.00013 -0.00004 3.35718 R2 3.20487 -0.00003 0.00009 -0.00013 -0.00004 3.20482 R3 2.53738 0.00002 -0.00007 0.00008 0.00001 2.53739 R4 2.57566 -0.00003 0.00006 -0.00004 0.00002 2.57568 R5 1.82661 -0.00003 0.00013 -0.00017 -0.00005 1.82657 R6 2.66586 -0.00003 0.00011 -0.00009 0.00002 2.66587 R7 2.56916 0.00000 -0.00001 0.00002 0.00001 2.56916 R8 2.49160 0.00008 -0.00005 0.00009 0.00004 2.49164 R9 2.55509 0.00004 0.00004 -0.00002 0.00003 2.55512 R10 2.49539 0.00001 -0.00002 0.00002 0.00000 2.49540 R11 2.54948 -0.00004 0.00005 -0.00008 -0.00003 2.54945 R12 2.72170 0.00002 -0.00007 0.00009 0.00002 2.72172 R13 2.52994 0.00000 -0.00002 0.00003 0.00001 2.52995 R14 2.53978 0.00001 -0.00005 0.00004 -0.00001 2.53978 R15 2.19675 0.00001 -0.00001 0.00001 0.00000 2.19675 R16 2.04365 0.00001 0.00001 -0.00001 0.00001 2.04365 R17 2.04147 0.00001 0.00002 -0.00002 -0.00000 2.04147 R18 2.92557 -0.00000 -0.00006 0.00003 -0.00003 2.92555 R19 2.05658 0.00000 0.00001 -0.00001 0.00000 2.05658 R20 2.06623 0.00000 0.00003 -0.00003 -0.00000 2.06622 R21 2.96744 -0.00000 -0.00014 0.00007 -0.00007 2.96737 R22 2.78922 -0.00005 0.00013 -0.00017 -0.00004 2.78919 R23 2.64293 0.00000 0.00001 0.00001 0.00002 2.64294 R24 2.63790 -0.00002 0.00005 -0.00006 -0.00000 2.63790 R25 2.62288 -0.00000 0.00001 -0.00002 -0.00000 2.62288 R26 2.04732 -0.00000 0.00004 -0.00004 -0.00000 2.04731 R27 2.64368 -0.00001 0.00002 -0.00002 0.00000 2.64368 R28 2.59639 0.00001 -0.00005 0.00008 0.00003 2.59642 R29 2.05734 -0.00000 0.00002 -0.00002 0.00000 2.05734 R30 2.57807 0.00001 -0.00003 0.00004 0.00001 2.57808 R31 2.61937 -0.00001 -0.00003 0.00001 -0.00003 2.61934 R32 2.05005 0.00001 -0.00001 0.00002 0.00001 2.05006 R33 2.63964 0.00001 -0.00002 0.00004 0.00002 2.63967 R34 2.04329 0.00000 0.00001 -0.00001 -0.00000 2.04329 R35 2.78153 -0.00001 -0.00000 -0.00000 -0.00000 2.78152 R36 2.64865 -0.00000 -0.00001 0.00001 -0.00000 2.64865 R37 2.64949 -0.00002 0.00003 -0.00004 -0.00001 2.64948 R38 2.61891 0.00002 -0.00004 0.00006 0.00001 2.61892 R39 2.05039 -0.00000 0.00003 -0.00004 -0.00001 2.05038 R40 2.64880 -0.00001 0.00002 -0.00003 -0.00001 2.64879 R41 2.04959 -0.00000 0.00002 -0.00003 -0.00001 2.04958 R42 2.64922 -0.00000 0.00000 -0.00000 0.00000 2.64922 R43 2.70262 0.00001 -0.00001 0.00001 0.00000 2.70262 R44 2.61825 0.00002 -0.00003 0.00004 0.00001 2.61826 R45 2.04984 -0.00000 0.00003 -0.00003 -0.00001 2.04983 R46 2.04892 0.00000 0.00001 -0.00001 -0.00000 2.04892 A1 1.55364 -0.00000 -0.00005 0.00003 -0.00001 1.55363 A2 1.89711 0.00001 -0.00014 0.00017 0.00003 1.89714 A3 1.78670 0.00003 0.00009 -0.00003 0.00005 1.78675 A4 1.78395 0.00006 0.00005 0.00004 0.00009 1.78403 A5 1.91502 -0.00002 -0.00004 -0.00001 -0.00004 1.91497 A6 2.10862 0.00003 -0.00004 0.00007 0.00003 2.10866 A7 2.25894 -0.00001 0.00007 -0.00006 0.00001 2.25895 A8 1.96045 -0.00001 -0.00002 0.00000 -0.00002 1.96043 A9 2.01287 -0.00006 -0.00007 -0.00002 -0.00009 2.01278 A10 2.15013 0.00003 0.00004 0.00000 0.00004 2.15018 A11 2.12015 0.00004 0.00003 0.00002 0.00005 2.12021 A12 1.92623 -0.00001 -0.00003 0.00003 -0.00000 1.92622 A13 2.21507 0.00002 -0.00003 0.00006 0.00003 2.21510 A14 2.14189 -0.00001 0.00006 -0.00010 -0.00003 2.14186 A15 1.96483 0.00000 -0.00007 0.00007 -0.00001 1.96482 A16 1.87605 -0.00001 0.00007 -0.00011 -0.00004 1.87601 A17 1.91022 0.00000 -0.00001 0.00006 0.00004 1.91026 A18 1.91822 0.00000 0.00004 -0.00003 0.00001 1.91824 A19 1.88094 -0.00000 -0.00005 0.00006 0.00001 1.88095 A20 1.91347 -0.00000 0.00003 -0.00005 -0.00002 1.91345 A21 1.83692 0.00001 -0.00008 0.00013 0.00005 1.83697 A22 1.94596 0.00002 -0.00010 0.00023 0.00013 1.94609 A23 1.95615 -0.00002 -0.00008 -0.00006 -0.00014 1.95601 A24 1.92920 -0.00001 0.00016 -0.00011 0.00006 1.92926 A25 1.94901 0.00001 0.00016 -0.00013 0.00003 1.94905 A26 1.84871 -0.00000 -0.00006 -0.00006 -0.00012 1.84859 A27 2.09205 0.00003 -0.00002 0.00013 0.00011 2.09216 A28 2.11972 -0.00002 0.00005 -0.00011 -0.00006 2.11966 A29 2.06975 -0.00000 -0.00004 -0.00002 -0.00005 2.06970 A30 2.08353 0.00001 -0.00001 0.00002 0.00001 2.08354 A31 2.13122 0.00000 0.00008 -0.00001 0.00006 2.13128 A32 2.06611 -0.00001 -0.00009 0.00002 -0.00007 2.06604 A33 2.06872 -0.00000 0.00001 -0.00002 -0.00001 2.06871 A34 2.09044 0.00000 -0.00002 0.00003 0.00001 2.09046 A35 2.12209 -0.00000 0.00002 -0.00002 -0.00000 2.12208 A36 2.04790 -0.00000 0.00002 0.00003 0.00004 2.04794 A37 2.07842 -0.00000 0.00000 -0.00004 -0.00004 2.07838 A38 2.15436 0.00000 -0.00002 0.00002 -0.00000 2.15435 A39 2.13483 -0.00000 -0.00002 -0.00008 -0.00010 2.13473 A40 2.06896 -0.00001 -0.00000 -0.00008 -0.00008 2.06888 A41 2.11018 0.00001 -0.00005 0.00004 -0.00001 2.11017 A42 2.10308 0.00000 0.00005 0.00005 0.00009 2.10318 A43 2.23290 -0.00004 -0.00007 -0.00001 -0.00008 2.23282 A44 2.04324 0.00002 0.00003 -0.00001 0.00002 2.04326 A45 2.00698 0.00002 0.00004 0.00002 0.00006 2.00704 A46 1.96432 0.00002 0.00003 0.00000 0.00003 1.96435 A47 2.19017 -0.00004 -0.00001 -0.00005 -0.00006 2.19010 A48 2.12756 0.00002 -0.00001 0.00005 0.00004 2.12760 A49 1.94562 0.00001 -0.00001 0.00004 0.00003 1.94564 A50 2.10082 -0.00001 0.00006 -0.00008 -0.00002 2.10080 A51 2.23669 0.00000 -0.00005 0.00005 -0.00000 2.23668 A52 2.00067 -0.00001 0.00005 -0.00007 -0.00002 2.00065 A53 2.09211 -0.00000 -0.00003 0.00004 0.00001 2.09212 A54 2.19033 0.00001 -0.00002 0.00003 0.00001 2.19035 A55 2.12486 0.00000 0.00002 -0.00001 0.00001 2.12487 A56 2.08104 -0.00000 -0.00000 -0.00000 -0.00000 2.08103 A57 2.07728 0.00000 -0.00002 0.00002 -0.00000 2.07728 A58 2.10712 -0.00000 0.00001 -0.00001 -0.00000 2.10712 A59 2.10549 0.00000 -0.00001 0.00002 0.00001 2.10550 A60 2.07055 0.00000 0.00000 -0.00001 -0.00001 2.07054 A61 2.09095 -0.00000 0.00002 -0.00003 -0.00000 2.09095 A62 2.10114 0.00000 -0.00000 0.00000 0.00000 2.10114 A63 2.09109 -0.00000 -0.00002 0.00002 0.00000 2.09109 A64 2.09294 0.00000 -0.00005 0.00005 0.00000 2.09294 A65 2.09349 -0.00000 0.00002 -0.00002 -0.00000 2.09348 A66 2.09676 -0.00000 0.00003 -0.00003 -0.00000 2.09676 A67 2.09136 -0.00000 0.00003 -0.00004 -0.00000 2.09135 A68 2.09079 0.00000 -0.00003 0.00003 0.00000 2.09080 A69 2.10103 0.00000 -0.00000 0.00000 0.00000 2.10103 A70 2.10672 0.00000 -0.00001 0.00001 0.00000 2.10672 A71 2.07511 -0.00000 -0.00002 0.00002 -0.00000 2.07511 A72 2.10136 -0.00000 0.00002 -0.00003 -0.00000 2.10136 A73 3.14032 0.00000 -0.00006 0.00005 -0.00001 3.14031 A74 3.14055 0.00005 0.00040 0.00072 0.00112 3.14167 D1 -0.00486 -0.00000 -0.00017 0.00017 -0.00000 -0.00486 D2 3.08613 0.00000 -0.00025 0.00037 0.00012 3.08625 D3 -0.00221 0.00000 0.00020 -0.00018 0.00002 -0.00219 D4 3.12861 0.00000 0.00004 0.00001 0.00005 3.12866 D5 -2.90105 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0.00044 0.00024 1.98080 D42 -1.09818 0.00000 -0.00016 0.00039 0.00023 -1.09795 D43 -2.18857 0.00001 0.00005 0.00019 0.00024 -2.18833 D44 1.01587 0.00001 0.00009 0.00013 0.00023 1.01609 D45 0.11054 -0.00001 -0.00032 -0.00033 -0.00065 0.10990 D46 -3.01773 -0.00001 -0.00025 -0.00022 -0.00047 -3.01820 D47 -1.94567 -0.00001 -0.00027 -0.00037 -0.00064 -1.94631 D48 1.20924 -0.00001 -0.00021 -0.00026 -0.00046 1.20878 D49 2.23632 -0.00000 -0.00053 -0.00012 -0.00065 2.23567 D50 -0.89196 0.00000 -0.00046 -0.00002 -0.00048 -0.89243 D51 -3.10473 -0.00000 0.00005 -0.00012 -0.00007 -3.10479 D52 -0.03751 0.00000 -0.00036 0.00028 -0.00008 -0.03759 D53 -0.02419 -0.00000 0.00001 -0.00007 -0.00005 -0.02424 D54 3.04302 0.00000 -0.00040 0.00033 -0.00007 3.04296 D55 0.06271 0.00000 -0.00007 0.00016 0.00009 0.06281 D56 -3.12549 0.00001 -0.00015 0.00032 0.00018 -3.12531 D57 -3.01681 0.00000 -0.00003 0.00010 0.00007 -3.01674 D58 0.07817 0.00000 -0.00010 0.00026 0.00016 0.07833 D59 -3.13879 -0.00001 -0.00002 -0.00005 -0.00007 -3.13886 D60 -0.06422 -0.00000 0.00010 -0.00017 -0.00007 -0.06429 D61 0.07440 -0.00001 0.00037 -0.00043 -0.00006 0.07434 D62 -3.13420 -0.00001 0.00049 -0.00055 -0.00006 -3.13427 D63 -3.11245 0.00001 0.00001 0.00009 0.00010 -3.11235 D64 0.10255 0.00001 0.00004 0.00010 0.00014 0.10269 D65 0.09698 0.00000 -0.00011 0.00022 0.00010 0.09708 D66 -2.97121 0.00000 -0.00008 0.00023 0.00015 -2.97106 D67 -0.04220 0.00000 0.00002 -0.00002 -0.00000 -0.04220 D68 3.02252 -0.00000 -0.00002 -0.00003 -0.00005 3.02247 D69 3.04899 -0.00000 0.00002 -0.00006 -0.00005 3.04895 D70 -0.04488 -0.00000 0.00009 -0.00022 -0.00013 -0.04501 D71 0.07835 -0.00001 0.00007 -0.00010 -0.00003 0.07832 D72 -3.11830 -0.00000 -0.00003 0.00012 0.00009 -3.11820 D73 -3.07632 -0.00001 -0.00000 -0.00020 -0.00020 -3.07653 D74 0.01021 -0.00000 -0.00009 0.00002 -0.00008 0.01013 D75 0.00901 -0.00000 -0.00020 0.00017 -0.00003 0.00898 D76 3.13785 -0.00000 -0.00012 0.00013 0.00001 3.13785 D77 -3.12076 -0.00000 -0.00002 -0.00004 -0.00007 -3.12082 D78 0.00808 -0.00000 0.00006 -0.00009 -0.00003 0.00805 D79 -3.05205 -0.00000 -0.00015 -0.00024 -0.00039 -3.05244 D80 0.08873 -0.00000 -0.00012 -0.00027 -0.00039 0.08834 D81 0.10292 -0.00001 -0.00024 -0.00019 -0.00043 0.10249 D82 -3.03949 -0.00001 -0.00021 -0.00022 -0.00043 -3.03992 D83 -3.13841 -0.00000 0.00002 -0.00004 -0.00002 -3.13843 D84 0.01150 -0.00000 0.00002 -0.00007 -0.00006 0.01144 D85 0.00400 -0.00000 -0.00001 -0.00001 -0.00002 0.00398 D86 -3.12929 -0.00000 -0.00001 -0.00004 -0.00005 -3.12934 D87 3.13872 0.00000 -0.00001 0.00003 0.00002 3.13874 D88 -0.00200 0.00000 -0.00003 0.00006 0.00003 -0.00197 D89 -0.00366 0.00000 0.00002 -0.00000 0.00001 -0.00365 D90 3.13881 0.00000 -0.00000 0.00002 0.00002 3.13882 D91 -0.00148 0.00000 0.00001 0.00001 0.00002 -0.00146 D92 -3.14014 -0.00000 -0.00000 -0.00001 -0.00001 -3.14015 D93 3.13196 0.00000 0.00001 0.00004 0.00005 3.13201 D94 -0.00669 0.00000 -0.00000 0.00002 0.00002 -0.00667 D95 -0.00141 -0.00000 -0.00001 -0.00001 -0.00002 -0.00143 D96 -3.14154 -0.00000 -0.00003 -0.00001 -0.00005 -3.14159 D97 3.13726 0.00000 -0.00000 0.00001 0.00001 3.13727 D98 -0.00287 -0.00000 -0.00002 0.00001 -0.00002 -0.00289 D99 0.00174 0.00000 0.00001 0.00000 0.00002 0.00176 D100 -3.14066 0.00000 -0.00000 0.00001 0.00000 -3.14066 D101 -3.14132 0.00000 0.00004 0.00001 0.00005 -3.14127 D102 -0.00054 0.00000 0.00002 0.00001 0.00003 -0.00050 D103 0.00082 -0.00000 -0.00002 0.00000 -0.00001 0.00081 D104 3.14153 -0.00000 0.00000 -0.00002 -0.00002 3.14151 D105 -3.13995 0.00000 -0.00000 -0.00000 -0.00000 -3.13995 D106 0.00075 0.00000 0.00002 -0.00002 -0.00001 0.00075 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.003602 0.000006 NO RMS Displacement 0.000758 0.000004 NO Predicted change in Energy=-1.630708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182659 5.341982 7.723600 2 9 0 -0.327789 7.426632 1.447321 3 9 0 2.959011 10.173402 4.813625 4 8 0 2.716446 5.928775 5.038170 5 1 0 1.765886 5.755384 5.012819 6 7 0 5.160437 6.083273 1.613785 7 7 0 4.923206 8.144842 2.520177 8 7 0 4.749029 7.188054 3.459548 9 7 0 1.883554 7.712982 8.753884 10 7 0 -0.101266 9.171189 15.949022 11 6 0 5.166727 7.431148 1.436167 12 6 0 4.889904 5.968937 2.899178 13 6 0 4.418396 7.538195 4.816922 14 6 0 2.919658 7.321173 5.138478 15 6 0 2.018463 8.109052 4.122198 16 6 0 1.206836 7.409541 3.223316 17 6 0 0.447785 8.115222 2.300110 18 6 0 0.414974 9.513800 2.294488 19 6 0 1.254586 10.168152 3.163196 20 6 0 2.059838 9.501938 4.040087 21 6 0 2.568698 7.837965 6.475734 22 6 0 2.204893 7.114108 7.600430 23 6 0 1.741469 5.490055 9.354417 24 6 0 1.633249 6.829595 9.735357 25 6 0 1.264228 7.309503 11.077019 26 6 0 1.097771 6.429420 12.155093 27 6 0 0.746351 6.903948 13.408878 28 6 0 0.556130 8.278702 13.605295 29 6 0 0.723556 9.167757 12.534367 30 6 0 1.074611 8.683046 11.284771 31 6 0 0.193442 8.771783 14.897852 32 1 0 5.362326 7.901770 0.482333 33 1 0 4.786320 5.052324 3.461442 34 1 0 1.199563 6.327205 3.176059 35 1 0 -0.311520 10.023554 1.663914 36 1 0 2.581217 8.914665 6.607823 37 1 0 1.571775 4.608447 9.956998 38 1 0 1.249059 5.362727 12.026499 39 1 0 0.620306 6.218071 14.239556 40 1 0 0.576696 10.231339 12.688812 41 1 0 1.206442 9.362288 10.450007 42 1 0 4.679700 8.585265 4.957474 43 1 0 5.000379 6.918786 5.504778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073881 0.000000 3 F 5.693268 5.447917 0.000000 4 O 2.800141 4.940156 4.257478 0.000000 5 H 2.773614 4.459745 4.580623 0.966577 0.000000 6 N 6.837142 5.652693 5.640426 4.209914 4.814968 7 N 6.514770 5.407383 3.637722 4.015101 4.678829 8 N 5.308142 5.466265 3.734969 2.865175 3.655726 9 N 2.602420 7.639234 4.768219 4.205191 4.223931 10 N 9.356106 14.608016 11.591669 11.726016 11.608381 11 C 7.266436 5.494529 4.878647 4.608191 5.212134 12 C 5.567521 5.608661 5.007093 3.049724 3.777906 13 C 4.274418 5.821763 3.012330 2.352832 3.201968 14 C 3.338146 4.917486 2.870939 1.410720 1.949019 15 C 4.544638 3.622922 2.371549 2.465724 2.529180 16 C 5.047731 2.347238 3.638424 2.786627 2.500218 17 C 6.333632 1.342728 4.106108 4.174248 3.829493 18 C 7.071354 2.371847 3.640502 5.067245 4.831147 19 C 6.704516 3.600564 2.372554 4.860544 4.811970 20 C 5.557750 4.090243 1.362989 3.767599 3.881917 21 C 2.817113 5.817540 2.892960 2.394458 2.668664 22 C 1.776541 6.661299 4.206454 2.869125 2.955434 23 C 1.695919 8.399663 6.635883 4.446689 4.349767 24 C 2.561643 8.537779 6.096075 4.903913 4.844986 25 C 3.995006 9.761113 7.092553 6.362628 6.280244 26 C 4.690164 10.848181 8.448595 7.315829 7.205052 27 C 6.068369 12.021058 9.458518 8.654536 8.535365 28 C 6.772315 12.219806 9.308983 9.142469 9.036663 29 C 6.317359 11.272064 8.100521 8.405688 8.324928 30 C 5.007237 10.016024 6.902743 7.021514 6.956037 31 C 8.196975 13.527671 10.550096 10.567003 10.453952 32 H 8.312566 5.790887 5.449434 5.625749 6.169819 33 H 5.002893 5.987331 5.602936 2.745654 3.467576 34 H 4.755762 2.555402 4.535473 2.434571 2.005340 35 H 8.053437 2.605989 4.543073 6.109125 5.809308 36 H 3.764023 6.107973 2.224026 3.376039 3.631784 37 H 2.428851 9.163248 7.703728 5.220000 5.079178 38 H 4.403065 10.893354 8.836973 7.163126 7.043650 39 H 6.757674 12.884129 10.486294 9.441557 9.309087 40 H 7.151102 11.621342 8.227839 9.034539 8.964887 41 H 4.954711 9.335362 5.958036 6.584611 6.548721 42 H 4.940197 6.224030 2.345984 3.304212 4.062216 43 H 3.917784 6.716416 3.903511 2.532627 3.472387 6 7 8 9 10 6 N 0.000000 7 N 2.264485 0.000000 8 N 2.190123 1.352109 0.000000 9 N 8.023398 6.948747 6.042887 0.000000 10 N 15.579466 14.374721 13.544192 7.604992 0.000000 11 C 1.359542 1.320507 2.080297 8.025436 15.537132 12 C 1.318521 2.208916 1.349113 6.808627 14.334037 13 C 3.595485 2.428558 1.440271 4.685684 12.125084 14 C 4.356254 3.398255 2.486589 3.781294 11.376133 15 C 4.501990 3.317421 2.956912 4.650547 12.062138 16 C 4.469960 3.853113 3.556964 5.580071 12.913486 17 C 5.177735 4.480926 4.550235 6.623777 13.700706 18 C 5.895022 4.716899 5.054749 6.864654 13.668585 19 C 5.860254 4.238636 4.602167 6.138343 12.896109 20 C 5.214204 3.514358 3.594834 5.044930 12.107952 21 C 5.782266 4.613492 3.778042 2.382228 9.932240 22 C 6.755574 5.853256 4.860555 1.338792 8.902188 23 C 8.482844 7.992383 6.832138 2.306996 7.774010 24 C 8.885831 8.038191 7.015865 1.343992 6.863034 25 C 10.307128 9.343739 8.377616 2.437892 5.391370 26 C 11.302400 10.507532 9.461486 3.719303 4.832068 27 C 12.620693 11.728160 10.728062 4.859706 3.508727 28 C 13.031341 11.915079 11.032048 5.061451 2.592636 29 C 12.184378 10.907219 10.123043 4.213552 3.512864 30 C 10.815765 9.587464 8.773281 2.828570 4.834895 31 C 14.434873 13.265389 12.413555 6.459557 1.162471 32 H 2.151250 2.098742 3.122393 8.975302 16.452378 33 H 2.148641 3.235488 2.136056 6.596596 14.028300 34 H 4.264824 4.195176 3.663350 5.787949 13.150247 35 H 6.743192 5.627176 6.072357 7.773337 14.312060 36 H 6.293613 4.773509 4.194309 2.556629 9.722116 37 H 9.201240 8.890697 7.678943 3.344073 7.715052 38 H 11.146420 10.564549 9.432617 4.078761 5.631514 39 H 13.417938 12.632151 11.584291 5.824359 3.487671 40 H 12.683586 11.253744 10.575880 4.851150 3.494642 41 H 10.220804 8.841873 8.132879 2.460798 5.655598 42 H 4.203728 2.488712 2.049582 4.795001 12.000628 43 H 3.982905 3.227540 2.078136 4.571874 11.839862 11 12 13 14 15 11 C 0.000000 12 C 2.086886 0.000000 13 C 3.464241 2.522426 0.000000 14 C 4.332265 3.274885 1.548132 0.000000 15 C 4.193552 3.784315 2.562849 1.570265 0.000000 16 C 4.344549 3.968047 3.587513 2.570878 1.398586 17 C 4.845902 4.969692 4.736354 3.846687 2.405633 18 C 5.258641 5.740792 5.127677 4.378280 2.808028 19 C 5.077270 5.560454 4.434093 3.844411 2.396474 20 C 4.552068 4.668301 3.165841 2.588723 1.395917 21 C 5.684407 4.655428 2.502579 1.475974 2.432155 22 C 6.846248 5.533757 3.581531 2.571959 3.622536 23 C 8.843016 7.198061 5.652405 4.745026 5.857644 24 C 9.040127 7.621016 5.696504 4.798729 5.770005 25 C 10.401457 9.045425 7.013550 6.164969 7.041142 26 C 11.508920 10.013205 8.130479 7.303929 8.258102 27 C 12.773546 11.335655 9.365249 8.561358 9.450554 28 C 13.040844 11.778690 9.628133 8.842517 9.596683 29 C 12.080051 10.973959 8.710125 7.932964 8.576843 30 C 10.738141 9.604219 7.370526 6.560169 7.247261 31 C 14.413459 13.186389 10.999869 10.236303 10.949184 32 H 1.081455 3.130522 4.451051 5.289935 4.947019 33 H 3.147261 1.080301 2.855215 3.382980 4.176268 34 H 4.470381 3.718015 3.810487 2.792452 2.177328 35 H 6.064951 6.709740 6.204077 5.460400 3.890668 36 H 5.969230 5.268908 2.911566 2.193794 2.672833 37 H 9.669327 7.916674 6.565596 5.691555 6.818993 38 H 11.479618 9.845366 8.170395 7.353315 8.403111 39 H 13.640684 12.120054 10.244718 9.451639 10.387088 40 H 12.471225 11.515587 9.163969 8.424136 8.942576 41 H 10.033069 9.060780 6.736142 5.942524 6.501626 42 H 3.737484 3.335557 1.088297 2.174497 2.829602 43 H 4.104118 2.775530 1.093398 2.150696 3.495724 16 17 18 19 20 16 C 0.000000 17 C 1.387967 0.000000 18 C 2.432627 1.398974 0.000000 19 C 2.759679 2.368621 1.373964 0.000000 20 C 2.402675 2.747583 2.398506 1.364262 0.000000 21 C 3.551962 4.691586 4.992972 4.257884 2.993346 22 C 4.499169 5.673011 6.092238 5.469856 4.289384 23 C 6.446756 7.637302 8.233634 7.775145 6.666234 24 C 6.551705 7.638133 8.003480 7.381237 6.305514 25 C 7.854549 8.851548 9.094669 8.414307 7.413378 26 C 8.986054 10.019237 10.354282 9.739452 8.730365 27 C 10.208493 11.178598 11.421507 10.765098 9.810660 28 C 10.438598 11.306886 11.378917 10.634627 9.759644 29 C 9.487916 10.291934 10.250371 9.439367 8.605238 30 C 8.162497 9.024382 9.052650 8.258203 7.357086 31 C 11.797349 12.617403 12.627131 11.864991 11.041178 32 H 5.002338 5.244291 5.509885 5.403429 5.111221 33 H 4.292538 5.436259 6.354149 6.223648 5.250485 34 H 1.083392 2.128254 3.398108 3.841363 3.400816 35 H 3.401500 2.150121 1.088699 2.172888 3.397296 36 H 3.950848 4.873092 4.863788 3.898286 2.685143 37 H 7.302176 8.496397 9.171409 8.784457 7.693783 38 H 9.038101 10.140065 10.613160 10.082177 9.031789 39 H 11.095997 12.090464 12.393089 11.776723 10.811346 40 H 9.897233 10.602815 10.420316 9.549916 8.805236 41 H 7.485872 8.279587 8.195234 7.331395 6.467987 42 H 4.055911 5.019126 5.112882 4.178083 2.923280 43 H 4.453861 5.694512 6.169765 5.483827 4.179088 21 22 23 24 25 21 C 0.000000 22 C 1.386097 0.000000 23 C 3.805760 2.434909 0.000000 24 C 3.537940 2.228371 1.396852 0.000000 25 C 4.811729 3.606896 2.550589 1.471918 0.000000 26 C 6.033469 4.737032 3.023332 2.510378 1.401606 27 C 7.229234 5.992460 4.407721 3.779798 2.422858 28 C 7.421275 6.335069 5.220301 4.270423 2.798737 29 C 6.471471 5.545770 4.967265 3.758856 2.422664 30 C 5.106202 4.160946 3.790271 2.479524 1.402047 31 C 8.800337 7.748947 6.625390 5.700569 4.228902 32 H 6.612812 7.826692 9.881339 10.033645 11.375085 33 H 4.665147 5.295842 6.647547 7.243104 8.688901 34 H 3.878760 4.604885 6.258322 6.592790 7.962051 35 H 6.018810 7.073856 9.160307 8.895600 9.922480 36 H 1.084844 2.090190 4.469554 3.876549 4.927953 37 H 4.852097 3.497511 1.081264 2.233025 2.940193 38 H 6.219264 4.855002 2.720055 2.747478 2.166029 39 H 8.166837 6.884170 5.064740 4.657018 3.406978 40 H 6.949723 6.185449 5.912246 4.627208 3.407007 41 H 4.469245 3.764479 4.059650 2.665975 2.147186 42 H 2.705531 3.908220 6.127531 5.932234 7.123331 43 H 2.775017 3.499236 5.242279 5.407709 6.720219 26 27 28 29 30 26 C 0.000000 27 C 1.385875 0.000000 28 C 2.411701 1.401682 0.000000 29 C 2.789691 2.426957 1.401904 0.000000 30 C 2.415952 2.790120 2.411876 1.385523 0.000000 31 C 3.718494 2.451848 1.430166 2.454358 3.720038 32 H 12.514295 13.762211 13.980477 12.975841 11.648501 33 H 9.543655 10.895015 11.454334 10.759220 9.389537 34 H 8.980193 10.259075 10.629737 9.791489 8.444928 35 H 11.178942 12.198165 12.099335 10.953106 9.812198 36 H 6.256937 7.325576 7.312321 6.216019 4.919081 37 H 2.893483 4.226834 5.273744 5.305621 4.314221 38 H 1.085016 2.130505 3.387574 3.874576 3.406627 39 H 2.148866 1.084593 2.156990 3.408662 3.874693 40 H 3.874398 3.408637 2.157117 1.084724 2.148595 41 H 3.394237 3.874279 3.398957 2.148390 1.084242 42 H 8.323677 9.472290 9.585541 8.567361 7.282919 43 H 7.726352 8.976178 9.339116 8.530194 7.206427 31 32 33 34 35 31 C 0.000000 32 H 15.338887 0.000000 33 H 12.873242 4.162477 0.000000 34 H 12.016184 5.202309 3.817275 0.000000 35 H 13.302595 6.171761 7.343855 4.270007 0.000000 36 H 8.628236 6.803099 5.447923 4.514523 5.834363 37 H 6.606451 10.723038 7.261031 7.005270 10.081936 38 H 4.580465 12.515330 9.271934 8.902975 11.469172 39 H 2.671519 14.648645 11.613887 11.079188 13.171817 40 H 2.675265 13.316429 11.388041 10.301587 11.062571 41 H 4.599803 10.897661 8.957196 7.881757 8.940744 42 H 10.907447 4.578213 3.838118 4.514823 6.150487 43 H 10.713079 5.130519 2.775739 4.496566 7.253144 36 37 38 39 40 36 H 0.000000 37 H 5.547924 0.000000 38 H 6.614602 2.226189 0.000000 39 H 8.328274 4.672952 2.454499 0.000000 40 H 6.536831 6.330078 4.959245 4.302677 0.000000 41 H 4.105210 4.793279 4.299260 4.958865 2.482756 42 H 2.689941 7.104190 8.492654 10.403813 8.906053 43 H 3.324543 6.075792 7.682875 9.796550 9.063791 41 42 43 41 H 0.000000 42 H 6.544860 0.000000 43 H 6.694770 1.783123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158457 0.0582798 0.0551598 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1893584230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000297 -0.000320 0.000251 Rot= 1.000000 0.000007 -0.000006 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3358 2692. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3215 1000. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066004 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006050 0.000018147 0.000012998 2 9 -0.000003284 -0.000008960 -0.000014952 3 9 -0.000019714 -0.000015420 -0.000016406 4 8 0.000000252 0.000037194 -0.000000016 5 1 0.000003530 -0.000001410 -0.000003188 6 7 0.000001021 0.000014216 -0.000021279 7 7 -0.000004775 -0.000020856 -0.000005116 8 7 0.000013668 -0.000013911 -0.000009445 9 7 0.000004730 0.000006550 -0.000007653 10 7 -0.000010763 -0.000000787 -0.000001446 11 6 0.000007693 0.000017483 -0.000026042 12 6 -0.000012689 0.000012774 0.000043225 13 6 -0.000017950 -0.000005880 0.000012277 14 6 -0.000001402 -0.000034274 0.000030369 15 6 -0.000008277 0.000003120 -0.000009803 16 6 0.000003503 0.000006958 -0.000006867 17 6 0.000004225 0.000010175 0.000018162 18 6 0.000003018 -0.000000662 -0.000001628 19 6 -0.000010823 -0.000008758 -0.000002546 20 6 0.000033352 0.000016393 0.000026015 21 6 0.000006388 -0.000010818 -0.000035849 22 6 -0.000007098 -0.000016906 0.000013692 23 6 0.000010092 0.000006002 -0.000019627 24 6 -0.000012174 -0.000005406 0.000021605 25 6 0.000000207 0.000014147 -0.000003597 26 6 0.000004671 -0.000002665 -0.000016490 27 6 -0.000004835 0.000013850 0.000013612 28 6 -0.000004301 -0.000012220 -0.000018171 29 6 -0.000006224 0.000005754 0.000017485 30 6 0.000010960 -0.000024580 -0.000011644 31 6 0.000021233 0.000004810 0.000014642 32 1 0.000001265 0.000001541 -0.000007598 33 1 -0.000001060 -0.000001450 0.000007904 34 1 -0.000006489 -0.000001582 0.000006494 35 1 -0.000004549 -0.000001122 0.000002809 36 1 0.000001884 0.000005300 0.000004816 37 1 0.000003665 -0.000007064 -0.000001532 38 1 -0.000000785 -0.000002152 -0.000000503 39 1 0.000000437 -0.000000275 0.000000906 40 1 0.000000428 -0.000001200 0.000000615 41 1 0.000000277 0.000002360 -0.000002805 42 1 0.000002884 0.000002381 -0.000003304 43 1 0.000003859 -0.000000801 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043225 RMS 0.000012683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039636 RMS 0.000007128 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= -1.47D-07 DEPred=-1.63D-07 R= 9.00D-01 Trust test= 9.00D-01 RLast= 2.72D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00369 0.00918 0.01136 0.01179 Eigenvalues --- 0.01323 0.01479 0.01553 0.01697 0.01748 Eigenvalues --- 0.01784 0.01836 0.01987 0.02014 0.02032 Eigenvalues --- 0.02064 0.02067 0.02123 0.02137 0.02141 Eigenvalues --- 0.02168 0.02172 0.02182 0.02190 0.02203 Eigenvalues --- 0.02206 0.02254 0.02275 0.02296 0.02320 Eigenvalues --- 0.02336 0.02462 0.02496 0.02510 0.03208 Eigenvalues --- 0.04407 0.05487 0.06580 0.06976 0.07352 Eigenvalues --- 0.08078 0.08161 0.09492 0.12746 0.13871 Eigenvalues --- 0.15707 0.15900 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16015 0.16056 Eigenvalues --- 0.16588 0.17380 0.19785 0.22036 0.22353 Eigenvalues --- 0.22939 0.23169 0.23531 0.23704 0.23743 Eigenvalues --- 0.23925 0.24049 0.24841 0.24913 0.24932 Eigenvalues --- 0.24996 0.25069 0.25335 0.25514 0.25851 Eigenvalues --- 0.27180 0.27640 0.28738 0.32685 0.34132 Eigenvalues --- 0.34318 0.34480 0.34943 0.35129 0.35291 Eigenvalues --- 0.35345 0.35367 0.35449 0.35510 0.35582 Eigenvalues --- 0.35792 0.35806 0.35900 0.36377 0.38116 Eigenvalues --- 0.39958 0.41041 0.41592 0.42155 0.42350 Eigenvalues --- 0.43587 0.44064 0.44451 0.45376 0.45727 Eigenvalues --- 0.46349 0.46574 0.46607 0.47038 0.48295 Eigenvalues --- 0.49107 0.49886 0.51504 0.51948 0.52377 Eigenvalues --- 0.53057 0.53908 0.54630 0.55958 0.57180 Eigenvalues --- 0.59830 0.66015 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-8.82187758D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16212 -0.07948 0.17047 -0.13221 -0.05280 RFO-DIIS coefs: -0.06059 -0.00751 Iteration 1 RMS(Cart)= 0.00081353 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35718 -0.00002 0.00006 -0.00011 -0.00004 3.35713 R2 3.20482 -0.00002 0.00005 -0.00009 -0.00005 3.20478 R3 2.53739 0.00002 -0.00005 0.00006 0.00001 2.53740 R4 2.57568 -0.00003 0.00003 -0.00005 -0.00002 2.57565 R5 1.82657 -0.00000 0.00004 -0.00008 -0.00004 1.82652 R6 2.66587 -0.00004 0.00013 -0.00013 -0.00000 2.66587 R7 2.56916 0.00000 0.00000 0.00001 0.00001 2.56917 R8 2.49164 0.00004 -0.00004 0.00008 0.00004 2.49168 R9 2.55512 0.00001 0.00002 -0.00001 0.00002 2.55513 R10 2.49540 0.00000 -0.00001 0.00001 -0.00000 2.49540 R11 2.54945 -0.00003 0.00004 -0.00007 -0.00003 2.54942 R12 2.72172 0.00002 -0.00004 0.00007 0.00003 2.72174 R13 2.52995 -0.00000 -0.00002 0.00002 -0.00001 2.52994 R14 2.53978 0.00001 -0.00002 0.00003 0.00001 2.53979 R15 2.19675 0.00000 -0.00000 0.00001 0.00000 2.19675 R16 2.04365 0.00001 -0.00000 0.00001 0.00001 2.04366 R17 2.04147 0.00001 0.00000 0.00000 0.00000 2.04148 R18 2.92555 -0.00000 -0.00006 0.00003 -0.00003 2.92551 R19 2.05658 0.00000 -0.00000 -0.00000 -0.00000 2.05658 R20 2.06622 0.00000 0.00001 -0.00001 -0.00000 2.06622 R21 2.96737 0.00000 -0.00010 0.00007 -0.00004 2.96733 R22 2.78919 -0.00002 0.00007 -0.00011 -0.00003 2.78915 R23 2.64294 -0.00000 0.00002 -0.00001 0.00001 2.64295 R24 2.63790 -0.00000 0.00005 -0.00003 0.00002 2.63792 R25 2.62288 -0.00001 0.00001 -0.00002 -0.00001 2.62287 R26 2.04731 0.00000 0.00002 -0.00002 0.00001 2.04732 R27 2.64368 -0.00001 0.00003 -0.00002 0.00001 2.64369 R28 2.59642 -0.00000 -0.00003 0.00003 0.00001 2.59642 R29 2.05734 0.00000 0.00001 -0.00001 -0.00000 2.05734 R30 2.57808 0.00001 -0.00002 0.00003 0.00001 2.57809 R31 2.61934 0.00001 -0.00002 0.00002 0.00000 2.61935 R32 2.05006 0.00001 -0.00001 0.00002 0.00001 2.05007 R33 2.63967 0.00000 -0.00001 0.00002 0.00001 2.63968 R34 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R35 2.78152 -0.00001 0.00001 -0.00002 -0.00001 2.78151 R36 2.64865 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R37 2.64948 -0.00002 0.00003 -0.00004 -0.00002 2.64947 R38 2.61892 0.00001 -0.00003 0.00005 0.00002 2.61894 R39 2.05038 0.00000 0.00001 -0.00001 -0.00001 2.05038 R40 2.64879 -0.00001 0.00002 -0.00003 -0.00001 2.64878 R41 2.04958 0.00000 0.00001 -0.00001 -0.00001 2.04958 R42 2.64922 -0.00000 0.00001 -0.00001 -0.00000 2.64921 R43 2.70262 0.00001 -0.00002 0.00003 0.00001 2.70263 R44 2.61826 0.00002 -0.00003 0.00004 0.00002 2.61827 R45 2.04983 -0.00000 0.00001 -0.00002 -0.00001 2.04982 R46 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 A1 1.55363 0.00000 -0.00003 0.00003 -0.00000 1.55363 A2 1.89714 0.00000 -0.00007 0.00010 0.00003 1.89717 A3 1.78675 0.00001 0.00003 0.00000 0.00003 1.78678 A4 1.78403 0.00002 0.00001 0.00004 0.00005 1.78408 A5 1.91497 -0.00000 -0.00002 0.00000 -0.00002 1.91495 A6 2.10866 0.00001 -0.00004 0.00007 0.00003 2.10868 A7 2.25895 -0.00001 0.00006 -0.00007 -0.00001 2.25893 A8 1.96043 -0.00000 -0.00000 -0.00000 -0.00001 1.96043 A9 2.01278 -0.00002 -0.00001 -0.00005 -0.00006 2.01272 A10 2.15018 0.00001 0.00001 0.00001 0.00002 2.15020 A11 2.12021 0.00001 0.00000 0.00004 0.00004 2.12025 A12 1.92622 -0.00000 -0.00001 -0.00000 -0.00001 1.92622 A13 2.21510 0.00001 -0.00001 0.00006 0.00004 2.21514 A14 2.14186 -0.00000 0.00002 -0.00006 -0.00003 2.14183 A15 1.96482 0.00000 -0.00005 0.00004 -0.00001 1.96482 A16 1.87601 -0.00000 0.00004 -0.00006 -0.00002 1.87598 A17 1.91026 -0.00000 0.00001 -0.00001 0.00000 1.91026 A18 1.91824 0.00000 0.00003 -0.00000 0.00003 1.91827 A19 1.88095 0.00000 -0.00003 0.00005 0.00002 1.88097 A20 1.91345 -0.00000 -0.00000 -0.00002 -0.00002 1.91343 A21 1.83697 -0.00000 -0.00004 0.00004 0.00000 1.83698 A22 1.94609 -0.00000 -0.00001 0.00002 0.00001 1.94610 A23 1.95601 0.00000 -0.00010 0.00006 -0.00004 1.95597 A24 1.92926 0.00000 0.00014 -0.00007 0.00007 1.92933 A25 1.94905 0.00000 0.00012 -0.00005 0.00007 1.94912 A26 1.84859 -0.00000 -0.00010 -0.00001 -0.00011 1.84847 A27 2.09216 -0.00000 0.00003 0.00000 0.00003 2.09219 A28 2.11966 -0.00000 0.00002 -0.00001 0.00001 2.11967 A29 2.06970 0.00000 -0.00005 0.00002 -0.00003 2.06967 A30 2.08354 0.00000 0.00001 0.00001 0.00002 2.08356 A31 2.13128 -0.00000 0.00007 -0.00003 0.00004 2.13132 A32 2.06604 -0.00000 -0.00010 0.00004 -0.00005 2.06599 A33 2.06871 -0.00000 -0.00000 -0.00001 -0.00001 2.06870 A34 2.09046 0.00000 0.00000 0.00002 0.00002 2.09048 A35 2.12208 -0.00000 -0.00000 -0.00001 -0.00001 2.12207 A36 2.04794 -0.00000 0.00001 0.00000 0.00002 2.04796 A37 2.07838 -0.00000 -0.00001 -0.00002 -0.00003 2.07835 A38 2.15435 0.00000 -0.00001 0.00001 0.00001 2.15436 A39 2.13473 0.00001 -0.00002 -0.00001 -0.00003 2.13470 A40 2.06888 0.00000 -0.00002 0.00000 -0.00002 2.06886 A41 2.11017 0.00001 -0.00003 0.00002 -0.00001 2.11017 A42 2.10318 -0.00001 0.00005 -0.00002 0.00003 2.10320 A43 2.23282 0.00001 -0.00003 0.00004 0.00001 2.23283 A44 2.04326 0.00000 0.00001 -0.00001 0.00000 2.04326 A45 2.00704 -0.00001 0.00002 -0.00004 -0.00001 2.00703 A46 1.96435 0.00000 0.00001 0.00000 0.00001 1.96437 A47 2.19010 -0.00001 -0.00001 -0.00002 -0.00002 2.19008 A48 2.12760 0.00000 -0.00001 0.00002 0.00001 2.12761 A49 1.94564 0.00000 0.00000 0.00002 0.00002 1.94566 A50 2.10080 -0.00001 0.00003 -0.00007 -0.00003 2.10077 A51 2.23668 0.00000 -0.00004 0.00005 0.00001 2.23670 A52 2.00065 -0.00001 0.00002 -0.00005 -0.00003 2.00062 A53 2.09212 -0.00000 -0.00001 0.00001 0.00000 2.09212 A54 2.19035 0.00001 -0.00001 0.00004 0.00003 2.19037 A55 2.12487 0.00000 0.00001 -0.00001 0.00000 2.12487 A56 2.08103 -0.00000 0.00000 -0.00000 -0.00000 2.08103 A57 2.07728 0.00000 -0.00001 0.00001 0.00000 2.07729 A58 2.10712 -0.00000 0.00001 -0.00001 -0.00000 2.10711 A59 2.10550 0.00000 -0.00000 0.00001 0.00001 2.10551 A60 2.07054 0.00000 -0.00001 -0.00000 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0.00009 -0.00005 0.00004 -1.31107 D24 2.85722 -0.00000 0.00006 -0.00003 0.00002 2.85725 D25 0.78024 0.00000 0.00003 0.00003 0.00006 0.78030 D26 0.01082 -0.00000 0.00003 -0.00005 -0.00002 0.01080 D27 -3.08234 -0.00000 0.00006 -0.00016 -0.00009 -3.08243 D28 -0.01282 0.00000 0.00002 0.00004 0.00007 -0.01275 D29 3.14072 0.00000 -0.00001 0.00000 -0.00001 3.14071 D30 1.13646 -0.00000 0.00010 -0.00012 -0.00002 1.13644 D31 -0.96704 -0.00000 0.00006 -0.00014 -0.00007 -0.96711 D32 -3.02034 0.00000 0.00002 -0.00005 -0.00003 -3.02037 D33 -3.05617 -0.00000 0.00014 -0.00017 -0.00003 -3.05620 D34 1.12353 -0.00000 0.00010 -0.00019 -0.00009 1.12344 D35 -0.92978 0.00000 0.00006 -0.00010 -0.00004 -0.92982 D36 -0.97178 -0.00000 0.00013 -0.00017 -0.00003 -0.97181 D37 -3.07527 -0.00000 0.00010 -0.00018 -0.00009 -3.07536 D38 1.15461 0.00000 0.00005 -0.00009 -0.00004 1.15457 D39 -0.05621 0.00000 -0.00010 0.00015 0.00006 -0.05616 D40 -3.13497 0.00000 -0.00007 0.00004 -0.00003 -3.13500 D41 1.98080 -0.00000 -0.00007 0.00018 0.00011 1.98092 D42 -1.09795 -0.00000 -0.00004 0.00007 0.00002 -1.09793 D43 -2.18833 0.00000 0.00010 0.00007 0.00017 -2.18816 D44 1.01609 -0.00000 0.00012 -0.00004 0.00008 1.01617 D45 0.10990 -0.00000 -0.00040 -0.00018 -0.00058 0.10932 D46 -3.01820 -0.00000 -0.00031 -0.00015 -0.00046 -3.01866 D47 -1.94631 -0.00001 -0.00036 -0.00024 -0.00060 -1.94691 D48 1.20878 -0.00000 -0.00027 -0.00022 -0.00049 1.20829 D49 2.23567 -0.00000 -0.00054 -0.00012 -0.00066 2.23500 D50 -0.89243 -0.00000 -0.00045 -0.00009 -0.00054 -0.89298 D51 -3.10479 -0.00000 -0.00002 -0.00009 -0.00010 -3.10490 D52 -0.03759 0.00000 -0.00027 0.00022 -0.00005 -0.03765 D53 -0.02424 0.00000 -0.00004 0.00002 -0.00002 -0.02426 D54 3.04296 0.00000 -0.00029 0.00033 0.00003 3.04299 D55 0.06281 0.00000 0.00008 0.00009 0.00017 0.06297 D56 -3.12531 0.00000 0.00002 0.00022 0.00024 -3.12507 D57 -3.01674 -0.00000 0.00010 -0.00002 0.00008 -3.01666 D58 0.07833 0.00000 0.00004 0.00011 0.00015 0.07848 D59 -3.13886 -0.00000 0.00002 -0.00014 -0.00012 -3.13898 D60 -0.06429 -0.00000 0.00001 -0.00013 -0.00012 -0.06441 D61 0.07434 -0.00001 0.00025 -0.00043 -0.00018 0.07417 D62 -3.13427 -0.00000 0.00025 -0.00041 -0.00017 -3.13444 D63 -3.11235 0.00000 0.00002 0.00011 0.00012 -3.11222 D64 0.10269 0.00000 0.00008 0.00015 0.00023 0.10292 D65 0.09708 0.00000 0.00003 0.00009 0.00012 0.09720 D66 -2.97106 0.00000 0.00008 0.00014 0.00022 -2.97084 D67 -0.04220 0.00000 -0.00002 0.00004 0.00002 -0.04218 D68 3.02247 -0.00000 -0.00008 -0.00001 -0.00009 3.02237 D69 3.04895 -0.00000 -0.00007 -0.00002 -0.00008 3.04886 D70 -0.04501 -0.00000 -0.00001 -0.00015 -0.00016 -0.04517 D71 0.07832 -0.00000 0.00011 -0.00009 0.00001 0.07833 D72 -3.11820 -0.00000 0.00006 0.00003 0.00009 -3.11811 D73 -3.07653 -0.00000 0.00002 -0.00012 -0.00010 -3.07663 D74 0.01013 -0.00000 -0.00003 0.00000 -0.00002 0.01011 D75 0.00898 -0.00000 -0.00006 -0.00002 -0.00008 0.00890 D76 3.13785 -0.00000 -0.00003 0.00002 -0.00000 3.13785 D77 -3.12082 -0.00000 -0.00002 -0.00009 -0.00011 -3.12094 D78 0.00805 -0.00000 0.00001 -0.00005 -0.00004 0.00801 D79 -3.05244 -0.00000 -0.00031 -0.00022 -0.00053 -3.05296 D80 0.08834 -0.00000 -0.00029 -0.00024 -0.00053 0.08781 D81 0.10249 -0.00001 -0.00035 -0.00026 -0.00061 0.10188 D82 -3.03992 -0.00001 -0.00033 -0.00028 -0.00061 -3.04053 D83 -3.13843 -0.00000 0.00001 -0.00003 -0.00002 -3.13845 D84 0.01144 -0.00000 -0.00002 -0.00006 -0.00007 0.01137 D85 0.00398 -0.00000 -0.00001 -0.00001 -0.00002 0.00396 D86 -3.12934 -0.00000 -0.00003 -0.00004 -0.00007 -3.12941 D87 3.13874 0.00000 -0.00000 0.00002 0.00002 3.13876 D88 -0.00197 0.00000 -0.00001 0.00004 0.00003 -0.00195 D89 -0.00365 0.00000 0.00001 0.00000 0.00002 -0.00363 D90 3.13882 0.00000 0.00001 0.00002 0.00002 3.13885 D91 -0.00146 -0.00000 0.00001 -0.00001 -0.00000 -0.00147 D92 -3.14015 0.00000 -0.00000 -0.00000 -0.00001 -3.14016 D93 3.13201 0.00000 0.00003 0.00002 0.00005 3.13206 D94 -0.00667 0.00000 0.00002 0.00003 0.00004 -0.00663 D95 -0.00143 0.00000 -0.00000 0.00003 0.00003 -0.00140 D96 -3.14159 0.00000 -0.00002 0.00005 0.00004 -3.14155 D97 3.13727 0.00000 0.00001 0.00002 0.00003 3.13730 D98 -0.00289 0.00000 -0.00001 0.00005 0.00004 -0.00285 D99 0.00176 -0.00000 0.00001 -0.00003 -0.00003 0.00173 D100 -3.14066 -0.00000 -0.00000 -0.00001 -0.00001 -3.14067 D101 -3.14127 -0.00000 0.00002 -0.00006 -0.00004 -3.14131 D102 -0.00050 -0.00000 0.00001 -0.00003 -0.00002 -0.00052 D103 0.00081 0.00000 -0.00001 0.00002 0.00001 0.00081 D104 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D105 -3.13995 -0.00000 -0.00000 -0.00001 -0.00001 -3.13997 D106 0.00075 -0.00000 0.00000 -0.00002 -0.00002 0.00073 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004032 0.000006 NO RMS Displacement 0.000814 0.000004 NO Predicted change in Energy=-4.078156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182436 5.342077 7.723389 2 9 0 -0.328343 7.425969 1.448389 3 9 0 2.959124 10.173427 4.813432 4 8 0 2.717295 5.928789 5.038367 5 1 0 1.766799 5.755251 5.012510 6 7 0 5.160477 6.083407 1.613490 7 7 0 4.923096 8.144995 2.519711 8 7 0 4.749329 7.188285 3.459250 9 7 0 1.883936 7.713061 8.753856 10 7 0 -0.101927 9.171225 15.948721 11 6 0 5.166633 7.431270 1.435725 12 6 0 4.890262 5.969149 2.898977 13 6 0 4.418902 7.538495 4.816671 14 6 0 2.920282 7.321230 5.138533 15 6 0 2.018664 8.108889 4.122487 16 6 0 1.206830 7.409227 3.223904 17 6 0 0.447301 8.114742 2.300974 18 6 0 0.414114 9.513317 2.295448 19 6 0 1.253919 10.167863 3.163828 20 6 0 2.059737 9.501791 4.040314 21 6 0 2.569400 7.838011 6.475794 22 6 0 2.205259 7.114185 7.600403 23 6 0 1.741077 5.490126 9.354138 24 6 0 1.633163 6.829661 9.735207 25 6 0 1.264094 7.309562 11.076851 26 6 0 1.096548 6.429369 12.154666 27 6 0 0.745125 6.903910 13.408457 28 6 0 0.556010 8.278774 13.605125 29 6 0 0.724500 9.167935 12.534454 30 6 0 1.075551 8.683205 11.284854 31 6 0 0.193367 8.771871 14.897693 32 1 0 5.361957 7.901825 0.481797 33 1 0 4.786942 5.052595 3.461389 34 1 0 1.199681 6.326887 3.176651 35 1 0 -0.312864 10.022885 1.665283 36 1 0 2.582166 8.914704 6.607955 37 1 0 1.571100 4.608492 9.956601 38 1 0 1.246925 5.362574 12.025873 39 1 0 0.618228 6.217948 14.238932 40 1 0 0.578487 10.231601 12.689092 41 1 0 1.208201 9.362529 10.450284 42 1 0 4.680070 8.585620 4.957053 43 1 0 5.001148 6.919272 5.504469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072640 0.000000 3 F 5.693245 5.447887 0.000000 4 O 2.799938 4.940182 4.257467 0.000000 5 H 2.773505 4.459134 4.580562 0.966554 0.000000 6 N 6.837337 5.653041 5.640377 4.209849 4.814362 7 N 6.515047 5.407618 3.637703 4.015066 4.678369 8 N 5.308513 5.466516 3.734932 2.865153 3.655364 9 N 2.602409 7.638484 4.768267 4.205113 4.224264 10 N 9.356108 14.606738 11.591768 11.725921 11.608691 11 C 7.266697 5.494993 4.878671 4.608224 5.211651 12 C 5.567809 5.608954 5.007033 3.049656 3.777406 13 C 4.274932 5.821882 3.012279 2.352822 3.201869 14 C 3.338105 4.917489 2.870928 1.410719 1.949024 15 C 4.544069 3.622930 2.371537 2.465716 2.528871 16 C 5.046809 2.347231 3.638397 2.786660 2.499663 17 C 6.332531 1.342733 4.106079 4.174276 3.828929 18 C 7.070272 2.371871 3.640475 5.067256 4.830656 19 C 6.703727 3.600593 2.372540 4.860567 4.811634 20 C 5.557276 4.090236 1.362976 3.767603 3.881693 21 C 2.817076 5.817344 2.893009 2.394410 2.668943 22 C 1.776517 6.660603 4.206481 2.869037 2.955696 23 C 1.695895 8.398265 6.635884 4.446494 4.349791 24 C 2.561643 8.536653 6.096131 4.903797 4.845212 25 C 3.995004 9.759953 7.092620 6.362517 6.280511 26 C 4.690156 10.846561 8.448720 7.315676 7.205141 27 C 6.068375 12.019488 9.458645 8.654404 8.535522 28 C 6.772316 12.218657 9.309056 9.142370 9.036991 29 C 6.317365 11.271368 8.100539 8.405630 8.325408 30 C 5.007232 10.015369 6.902747 7.021449 6.956511 31 C 8.196982 13.526545 10.550170 10.566913 10.454306 32 H 8.312781 5.791394 5.449481 5.625783 6.169303 33 H 5.003189 5.987588 5.602844 2.745544 3.467127 34 H 4.754838 2.555333 4.535478 2.434670 2.004687 35 H 8.052151 2.606004 4.543062 6.109106 5.808754 36 H 3.763993 6.108069 2.224138 3.376027 3.632136 37 H 2.428809 9.161644 7.703720 5.219768 5.079113 38 H 4.403063 10.891383 8.837150 7.162948 7.043558 39 H 6.757676 12.882286 10.486450 9.441403 9.309144 40 H 7.151105 11.620986 8.227809 9.034506 8.965473 41 H 4.954707 9.335167 5.957968 6.584587 6.549341 42 H 4.940786 6.224124 2.345936 3.304217 4.062169 43 H 3.918710 6.716547 3.903449 2.532646 3.472461 6 7 8 9 10 6 N 0.000000 7 N 2.264449 0.000000 8 N 2.190120 1.352118 0.000000 9 N 8.023486 6.948930 6.043073 0.000000 10 N 15.579678 14.375059 13.544505 7.604996 0.000000 11 C 1.359548 1.320507 2.080345 8.025618 15.537446 12 C 1.318541 2.208897 1.349095 6.808732 14.334261 13 C 3.595495 2.428596 1.440285 4.685932 12.125438 14 C 4.356215 3.398247 2.486580 3.781284 11.376132 15 C 4.502070 3.317517 2.957013 4.650205 12.061727 16 C 4.470185 3.853294 3.557175 5.579530 12.912724 17 C 5.178126 4.481239 4.550535 6.623062 13.699591 18 C 5.895533 4.717363 5.055125 6.863842 13.667303 19 C 5.860676 4.239073 4.602505 6.137702 12.895158 20 C 5.214347 3.514534 3.594976 5.044595 12.107528 21 C 5.782242 4.613537 3.778065 2.382234 9.932260 22 C 6.755660 5.853430 4.860754 1.338789 8.902187 23 C 8.483037 7.992682 6.832498 2.306987 7.774038 24 C 8.886008 8.038480 7.016177 1.343999 6.863032 25 C 10.307301 9.344030 8.377913 2.437893 5.391374 26 C 11.302725 10.508007 9.461978 3.719321 4.832077 27 C 12.621006 11.728620 10.728524 4.859724 3.508726 28 C 13.031503 11.915358 11.032310 5.061445 2.592642 29 C 12.184402 10.907323 10.123121 4.213533 3.512864 30 C 10.815769 9.587545 8.773342 2.828536 4.834901 31 C 14.435029 13.265661 12.413804 6.459553 1.162472 32 H 2.151271 2.098767 3.122447 8.975479 16.452694 33 H 2.148682 3.235465 2.136022 6.596646 14.028457 34 H 4.265051 4.195343 3.663586 5.787478 13.149533 35 H 6.743859 5.627770 6.072814 7.772328 14.310361 36 H 6.293538 4.773484 4.194218 2.556631 9.722143 37 H 9.201441 8.891011 7.679326 3.344072 7.715118 38 H 11.146892 10.565189 9.433296 4.078807 5.631515 39 H 13.418342 12.632717 11.584865 5.824383 3.487670 40 H 12.683498 11.253705 10.575807 4.851115 3.494644 41 H 10.220668 8.841766 8.132742 2.460737 5.655602 42 H 4.203722 2.488745 2.049575 4.795356 12.001133 43 H 3.982936 3.227580 2.078149 4.572267 11.840399 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464302 2.522415 0.000000 14 C 4.332319 3.274836 1.548115 0.000000 15 C 4.193753 3.784380 2.562885 1.570246 0.000000 16 C 4.344894 3.968258 3.587620 2.570888 1.398589 17 C 4.846430 4.970018 4.736497 3.846692 2.405645 18 C 5.259323 5.741191 5.127846 4.378271 2.808037 19 C 5.077855 5.560785 4.434251 3.844418 2.396506 20 C 4.552334 4.668413 3.165899 2.588720 1.395928 21 C 5.684484 4.655391 2.502610 1.475956 2.432024 22 C 6.846425 5.533873 3.581818 2.571950 3.622175 23 C 8.843288 7.198328 5.652891 4.744975 5.857059 24 C 9.040395 7.621234 5.696911 4.798721 5.769546 25 C 10.401727 9.045630 7.013921 6.164958 7.040701 26 C 11.509348 10.013583 8.131074 7.303940 8.257541 27 C 12.773963 11.336008 9.365795 8.561372 9.450032 28 C 13.041104 11.778867 9.628441 8.842502 9.596282 29 C 12.080162 10.973978 8.710215 7.932932 8.576574 30 C 10.738233 9.604221 7.370601 6.560128 7.246986 31 C 14.413715 13.186556 11.000153 10.236290 10.948804 32 H 1.081458 3.130574 4.451122 5.289996 4.947232 33 H 3.147312 1.080302 2.855160 3.382888 4.176283 34 H 4.470703 3.718261 3.810648 2.792520 2.177354 35 H 6.065810 6.710238 6.204276 5.460370 3.890663 36 H 5.969255 5.268787 2.911400 2.193783 2.672905 37 H 9.669605 7.916962 6.566109 5.691486 6.818356 38 H 11.480193 9.845916 8.171209 7.353360 8.402459 39 H 13.641196 12.120509 10.245388 9.451663 10.386497 40 H 12.471215 11.515479 9.163876 8.424085 8.942413 41 H 10.033007 9.060620 6.735971 5.942459 6.501498 42 H 3.737515 3.335532 1.088295 2.174505 2.829639 43 H 4.104170 2.775539 1.093396 2.150693 3.495750 16 17 18 19 20 16 C 0.000000 17 C 1.387961 0.000000 18 C 2.432617 1.398980 0.000000 19 C 2.759692 2.368641 1.373967 0.000000 20 C 2.402664 2.747573 2.398491 1.364266 0.000000 21 C 3.551794 4.691376 4.992715 4.257678 2.993240 22 C 4.498628 5.672343 6.091518 5.469296 4.289065 23 C 6.445784 7.636071 8.232375 7.774220 6.665713 24 C 6.550933 7.637115 8.002381 7.380410 6.305082 25 C 7.853788 8.850507 9.093516 8.413438 7.412947 26 C 8.985031 10.017846 10.352807 9.738392 8.729847 27 C 10.207528 11.177252 11.420049 10.764046 9.810163 28 C 10.437884 11.305863 11.377742 10.633740 9.759230 29 C 9.487467 10.291266 10.249530 9.438685 8.604925 30 C 8.162057 9.023744 9.051851 8.257548 7.356771 31 C 11.796663 12.616403 12.625967 11.864112 11.040779 32 H 5.002687 5.244863 5.510661 5.404090 5.111515 33 H 4.292704 5.436524 6.354453 6.223886 5.250537 34 H 1.083395 2.128218 3.398083 3.841381 3.400827 35 H 3.401467 2.150108 1.088699 2.172894 3.397285 36 H 3.950925 4.873158 4.863794 3.898289 2.685216 37 H 7.301097 8.495018 9.170016 8.783450 7.693218 38 H 9.036871 10.138416 10.611475 10.081006 9.031220 39 H 11.094883 12.088915 12.391445 11.775562 10.810799 40 H 9.896989 10.602420 10.419731 9.549395 8.805004 41 H 7.485717 8.279323 8.194795 7.330969 6.467784 42 H 4.055996 5.019245 5.113036 4.178237 2.923342 43 H 4.453974 5.694651 6.169908 5.483947 4.179121 21 22 23 24 25 21 C 0.000000 22 C 1.386098 0.000000 23 C 3.805725 2.434875 0.000000 24 C 3.537949 2.228371 1.396857 0.000000 25 C 4.811736 3.606890 2.550607 1.471912 0.000000 26 C 6.033502 4.737037 3.023334 2.510372 1.401604 27 C 7.229269 5.992469 4.407743 3.779800 2.422863 28 C 7.421278 6.335059 5.220328 4.270416 2.798736 29 C 6.471453 5.545754 4.967304 3.758853 2.422667 30 C 5.106173 4.160919 3.790296 2.479509 1.402038 31 C 8.800341 7.748940 6.625425 5.700566 4.228905 32 H 6.612900 7.826856 9.881574 10.033895 11.375343 33 H 4.665048 5.295911 6.647798 7.243278 8.689051 34 H 3.878656 4.604412 6.257366 6.592067 7.961342 35 H 6.018484 7.072987 9.158770 8.894233 9.921015 36 H 1.084850 2.090188 4.469529 3.876560 4.927964 37 H 4.852052 3.497474 1.081265 2.233038 2.940237 38 H 6.219332 4.855031 2.720040 2.747484 2.166032 39 H 8.166883 6.884182 5.064753 4.657018 3.406981 40 H 6.949682 6.185421 5.912285 4.627200 3.407006 41 H 4.469182 3.764439 4.059679 2.665961 2.147181 42 H 2.705628 3.908594 6.128141 5.932773 7.123843 43 H 2.775059 3.499703 5.243136 5.408373 6.720814 26 27 28 29 30 26 C 0.000000 27 C 1.385885 0.000000 28 C 2.411703 1.401676 0.000000 29 C 2.789695 2.426956 1.401903 0.000000 30 C 2.415945 2.790118 2.411875 1.385531 0.000000 31 C 3.718501 2.451844 1.430170 2.454357 3.720042 32 H 12.514700 13.762612 13.980735 12.975961 11.648600 33 H 9.543981 10.895311 11.454449 10.759180 9.389482 34 H 8.979192 10.258139 10.629075 9.791109 8.444561 35 H 11.177073 12.196290 12.097797 10.951983 9.811147 36 H 6.256992 7.325629 7.312325 6.215982 4.919031 37 H 2.893490 4.226876 5.273814 5.305712 4.314292 38 H 1.085013 2.130506 3.387569 3.874578 3.406621 39 H 2.148873 1.084590 2.156986 3.408660 3.874688 40 H 3.874399 3.408634 2.157116 1.084720 2.148601 41 H 3.394232 3.874278 3.398955 2.148394 1.084243 42 H 8.324462 9.473023 9.585988 8.567533 7.283073 43 H 7.727291 8.977025 9.339600 8.530350 7.206568 31 32 33 34 35 31 C 0.000000 32 H 15.339145 0.000000 33 H 12.873344 4.162538 0.000000 34 H 12.015550 5.202615 3.817504 0.000000 35 H 13.301052 6.172773 7.344236 4.269945 0.000000 36 H 8.628240 6.803159 5.447734 4.514633 5.834318 37 H 6.606532 10.723272 7.261312 7.004181 10.080225 38 H 4.580463 12.515869 9.272442 8.901733 11.467051 39 H 2.671515 14.649135 11.614286 11.078087 13.169705 40 H 2.675266 13.316438 11.387875 10.301418 11.061756 41 H 4.599806 10.897618 8.956984 7.881684 8.940132 42 H 10.907865 4.578260 3.838059 4.514955 6.150681 43 H 10.713521 5.130578 2.775706 4.496756 7.253309 36 37 38 39 40 36 H 0.000000 37 H 5.547896 0.000000 38 H 6.614705 2.226121 0.000000 39 H 8.328346 4.672972 2.454497 0.000000 40 H 6.536756 6.330177 4.959243 4.302672 0.000000 41 H 4.105097 4.793359 4.299258 4.958861 2.482758 42 H 2.689791 7.104838 8.493687 10.404696 8.905990 43 H 3.324290 6.076711 7.684152 9.797585 9.063678 41 42 43 41 H 0.000000 42 H 6.544696 0.000000 43 H 6.694552 1.783107 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158285 0.0582818 0.0551635 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2042619583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000634 -0.000434 0.000275 Rot= 1.000000 0.000008 -0.000002 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 946 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 946 574. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066007 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002434 0.000013305 0.000009683 2 9 -0.000004696 -0.000004796 -0.000008248 3 9 -0.000013139 -0.000012405 -0.000011675 4 8 0.000018764 0.000036490 -0.000008166 5 1 -0.000016059 -0.000004232 0.000000162 6 7 0.000021002 0.000003916 -0.000010065 7 7 0.000018433 0.000000832 0.000009917 8 7 0.000003098 -0.000000931 -0.000021106 9 7 0.000000529 0.000004152 -0.000004600 10 7 0.000014291 0.000000171 0.000000475 11 6 -0.000029373 -0.000004926 -0.000002869 12 6 -0.000010336 0.000009660 0.000017874 13 6 -0.000012781 0.000002027 0.000003290 14 6 -0.000000854 -0.000047159 0.000030107 15 6 -0.000013203 0.000017168 -0.000015762 16 6 0.000000849 -0.000000912 -0.000004045 17 6 0.000007334 0.000010949 0.000012399 18 6 0.000002311 -0.000002217 0.000000822 19 6 -0.000010891 -0.000011762 -0.000007464 20 6 0.000026269 0.000010561 0.000025155 21 6 0.000006097 0.000001133 -0.000025205 22 6 -0.000006433 -0.000013084 0.000007768 23 6 0.000000128 0.000004071 -0.000007255 24 6 -0.000002495 -0.000005853 0.000011980 25 6 0.000002256 0.000008339 -0.000002451 26 6 -0.000000960 0.000001321 -0.000006660 27 6 0.000001161 0.000008653 0.000003263 28 6 0.000014744 -0.000005140 -0.000008536 29 6 -0.000000703 -0.000000424 0.000010710 30 6 0.000004779 -0.000013593 -0.000005981 31 6 -0.000026299 0.000000729 0.000005197 32 1 0.000000728 0.000000847 -0.000003619 33 1 -0.000000739 -0.000003197 0.000001726 34 1 -0.000002652 -0.000001244 0.000002038 35 1 -0.000002982 0.000000909 0.000000957 36 1 0.000001179 0.000003494 0.000003010 37 1 0.000002377 -0.000005523 -0.000000124 38 1 -0.000000663 -0.000003764 -0.000001025 39 1 0.000000950 -0.000001400 0.000002413 40 1 0.000000644 0.000001102 0.000001043 41 1 0.000000133 0.000001773 -0.000002205 42 1 0.000000945 0.000004173 -0.000001310 43 1 0.000003824 -0.000003215 -0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047159 RMS 0.000010827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031564 RMS 0.000005059 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= -2.73D-08 DEPred=-4.08D-08 R= 6.70D-01 Trust test= 6.70D-01 RLast= 2.51D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00241 0.00920 0.01139 0.01178 Eigenvalues --- 0.01328 0.01472 0.01553 0.01692 0.01748 Eigenvalues --- 0.01784 0.01831 0.01987 0.02022 0.02045 Eigenvalues --- 0.02063 0.02070 0.02099 0.02128 0.02137 Eigenvalues --- 0.02171 0.02172 0.02188 0.02203 0.02206 Eigenvalues --- 0.02238 0.02274 0.02294 0.02320 0.02321 Eigenvalues --- 0.02455 0.02497 0.02509 0.03174 0.04380 Eigenvalues --- 0.04568 0.05499 0.06460 0.07318 0.07426 Eigenvalues --- 0.08151 0.08352 0.09470 0.12743 0.13791 Eigenvalues --- 0.15621 0.15855 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16046 0.16062 Eigenvalues --- 0.16588 0.17380 0.19973 0.22027 0.22366 Eigenvalues --- 0.22913 0.23149 0.23520 0.23709 0.23736 Eigenvalues --- 0.23901 0.24111 0.24746 0.24922 0.24937 Eigenvalues --- 0.24997 0.25093 0.25303 0.25657 0.25855 Eigenvalues --- 0.27099 0.27595 0.28914 0.33055 0.34188 Eigenvalues --- 0.34316 0.34412 0.34951 0.35130 0.35311 Eigenvalues --- 0.35356 0.35380 0.35459 0.35510 0.35589 Eigenvalues --- 0.35808 0.35823 0.35982 0.36458 0.38205 Eigenvalues --- 0.39793 0.41029 0.41604 0.42144 0.42336 Eigenvalues --- 0.43630 0.44154 0.44562 0.45371 0.45554 Eigenvalues --- 0.46250 0.46547 0.46615 0.46929 0.48443 Eigenvalues --- 0.49008 0.49851 0.51504 0.51929 0.52171 Eigenvalues --- 0.53484 0.54021 0.55327 0.56292 0.57329 Eigenvalues --- 0.59935 0.65245 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.17682762D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.99324 0.37063 -0.25497 -0.10890 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052681 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35713 -0.00001 -0.00000 -0.00004 -0.00004 3.35709 R2 3.20478 -0.00001 -0.00001 -0.00002 -0.00003 3.20475 R3 2.53740 0.00001 -0.00001 0.00002 0.00001 2.53741 R4 2.57565 -0.00002 0.00000 -0.00005 -0.00005 2.57561 R5 1.82652 0.00002 -0.00003 0.00003 -0.00001 1.82652 R6 2.66587 -0.00003 0.00004 -0.00008 -0.00004 2.66584 R7 2.56917 -0.00000 0.00001 -0.00000 0.00001 2.56918 R8 2.49168 0.00001 0.00000 0.00002 0.00003 2.49171 R9 2.55513 -0.00000 0.00001 -0.00000 0.00000 2.55514 R10 2.49540 0.00000 -0.00000 0.00000 0.00000 2.49540 R11 2.54942 -0.00001 -0.00000 -0.00003 -0.00003 2.54939 R12 2.72174 0.00001 0.00000 0.00002 0.00002 2.72176 R13 2.52994 0.00000 -0.00000 -0.00000 -0.00001 2.52994 R14 2.53979 0.00001 0.00000 0.00001 0.00002 2.53981 R15 2.19675 -0.00000 0.00000 -0.00000 0.00000 2.19675 R16 2.04366 0.00000 -0.00000 0.00001 0.00001 2.04367 R17 2.04148 0.00000 -0.00001 0.00001 0.00001 2.04148 R18 2.92551 0.00000 -0.00002 0.00001 -0.00001 2.92550 R19 2.05658 0.00000 -0.00000 0.00001 0.00000 2.05658 R20 2.06622 0.00000 -0.00001 0.00001 0.00000 2.06622 R21 2.96733 0.00001 -0.00003 0.00005 0.00002 2.96735 R22 2.78915 -0.00001 -0.00001 -0.00003 -0.00003 2.78912 R23 2.64295 0.00000 0.00001 -0.00001 0.00000 2.64295 R24 2.63792 -0.00001 0.00001 -0.00000 0.00001 2.63793 R25 2.62287 -0.00000 -0.00000 -0.00001 -0.00001 2.62286 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00001 0.00002 -0.00001 0.00000 2.64369 R28 2.59642 -0.00001 0.00001 -0.00002 -0.00001 2.59641 R29 2.05734 0.00000 -0.00000 0.00000 0.00000 2.05734 R30 2.57809 0.00001 -0.00000 0.00001 0.00001 2.57809 R31 2.61935 0.00001 -0.00001 0.00002 0.00002 2.61936 R32 2.05007 0.00000 0.00000 0.00001 0.00001 2.05008 R33 2.63968 -0.00000 0.00000 -0.00000 0.00000 2.63968 R34 2.04329 0.00000 -0.00000 0.00001 0.00001 2.04330 R35 2.78151 -0.00001 0.00000 -0.00002 -0.00001 2.78150 R36 2.64865 -0.00000 0.00000 -0.00001 -0.00000 2.64865 R37 2.64947 -0.00001 0.00000 -0.00002 -0.00002 2.64945 R38 2.61894 0.00001 0.00000 0.00001 0.00001 2.61896 R39 2.05038 0.00000 -0.00001 0.00001 0.00000 2.05038 R40 2.64878 -0.00001 0.00000 -0.00001 -0.00001 2.64877 R41 2.04958 0.00000 -0.00001 0.00001 0.00000 2.04958 R42 2.64921 -0.00000 0.00000 -0.00001 -0.00001 2.64921 R43 2.70263 0.00001 -0.00001 0.00002 0.00001 2.70264 R44 2.61827 0.00001 -0.00000 0.00002 0.00002 2.61829 R45 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R46 2.04892 0.00000 -0.00000 0.00001 0.00000 2.04893 A1 1.55363 0.00001 -0.00001 0.00002 0.00001 1.55364 A2 1.89717 0.00000 0.00001 0.00001 0.00003 1.89720 A3 1.78678 -0.00000 -0.00000 0.00001 0.00000 1.78679 A4 1.78408 -0.00000 0.00001 0.00000 0.00001 1.78409 A5 1.91495 0.00001 -0.00001 0.00002 0.00001 1.91496 A6 2.10868 0.00000 -0.00001 0.00002 0.00002 2.10870 A7 2.25893 -0.00001 0.00001 -0.00004 -0.00003 2.25891 A8 1.96043 0.00000 -0.00000 0.00000 0.00000 1.96043 A9 2.01272 0.00000 -0.00000 -0.00001 -0.00001 2.01271 A10 2.15020 -0.00000 0.00000 -0.00000 -0.00000 2.15020 A11 2.12025 0.00000 0.00000 0.00001 0.00001 2.12026 A12 1.92622 -0.00000 0.00001 -0.00001 -0.00001 1.92621 A13 2.21514 0.00000 0.00001 0.00001 0.00002 2.21516 A14 2.14183 0.00000 -0.00002 0.00000 -0.00002 2.14181 A15 1.96482 0.00000 -0.00001 0.00001 0.00000 1.96482 A16 1.87598 -0.00000 -0.00001 -0.00001 -0.00002 1.87597 A17 1.91026 -0.00000 0.00002 -0.00004 -0.00002 1.91024 A18 1.91827 -0.00000 0.00001 0.00001 0.00002 1.91829 A19 1.88097 0.00000 0.00000 0.00002 0.00002 1.88099 A20 1.91343 0.00000 -0.00002 0.00001 -0.00001 1.91342 A21 1.83698 0.00000 0.00001 -0.00001 0.00001 1.83699 A22 1.94610 -0.00000 0.00005 -0.00007 -0.00002 1.94608 A23 1.95597 0.00001 -0.00007 0.00011 0.00004 1.95601 A24 1.92933 -0.00000 0.00005 -0.00005 0.00000 1.92934 A25 1.94912 -0.00000 0.00003 0.00001 0.00003 1.94915 A26 1.84847 -0.00000 -0.00007 0.00001 -0.00006 1.84841 A27 2.09219 0.00000 0.00005 -0.00005 -0.00000 2.09219 A28 2.11967 -0.00001 -0.00002 0.00002 0.00000 2.11967 A29 2.06967 0.00001 -0.00003 0.00003 0.00000 2.06967 A30 2.08356 -0.00000 0.00001 -0.00000 0.00001 2.08357 A31 2.13132 0.00000 0.00003 -0.00002 0.00001 2.13133 A32 2.06599 0.00000 -0.00005 0.00003 -0.00002 2.06597 A33 2.06870 0.00000 -0.00001 0.00001 -0.00000 2.06870 A34 2.09048 -0.00000 0.00001 -0.00000 0.00001 2.09049 A35 2.12207 0.00000 -0.00001 -0.00000 -0.00001 2.12206 A36 2.04796 -0.00000 0.00001 -0.00002 -0.00001 2.04795 A37 2.07835 0.00000 -0.00002 0.00001 -0.00000 2.07835 A38 2.15436 0.00000 0.00000 0.00001 0.00001 2.15437 A39 2.13470 0.00001 -0.00003 0.00006 0.00002 2.13472 A40 2.06886 0.00000 -0.00003 0.00005 0.00002 2.06888 A41 2.11017 0.00001 -0.00000 0.00002 0.00001 2.11018 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-2.89969 0.00000 0.00047 -0.00012 0.00035 -2.89934 D6 -0.80721 -0.00000 0.00057 -0.00022 0.00035 -0.80686 D7 1.26156 -0.00000 0.00047 -0.00019 0.00028 1.26184 D8 0.00271 0.00001 -0.00012 0.00026 0.00014 0.00284 D9 3.13744 -0.00000 0.00001 -0.00002 -0.00001 3.13743 D10 -0.00508 -0.00001 0.00007 -0.00016 -0.00008 -0.00516 D11 3.13547 -0.00000 0.00005 -0.00009 -0.00004 3.13544 D12 -0.00392 0.00001 -0.00007 0.00014 0.00007 -0.00385 D13 -3.11126 0.00001 -0.00005 0.00015 0.00010 -3.11116 D14 0.00073 -0.00001 0.00012 -0.00025 -0.00013 0.00060 D15 -3.13413 0.00000 -0.00001 0.00003 0.00002 -3.13411 D16 0.00599 0.00000 -0.00001 0.00002 0.00001 0.00600 D17 -3.13462 -0.00000 0.00001 -0.00005 -0.00004 -3.13466 D18 3.10950 0.00000 -0.00002 -0.00000 -0.00002 3.10948 D19 -0.03111 -0.00000 -0.00000 -0.00007 -0.00007 -0.03118 D20 1.78878 -0.00000 -0.00001 -0.00003 -0.00004 1.78874 D21 -0.32609 -0.00000 -0.00001 -0.00004 -0.00005 -0.32614 D22 -2.40304 0.00000 0.00000 -0.00003 -0.00002 -2.40306 D23 -1.31107 -0.00000 0.00001 -0.00001 -0.00000 -1.31108 D24 2.85725 -0.00000 0.00001 -0.00002 -0.00002 2.85723 D25 0.78030 0.00000 0.00002 -0.00001 0.00001 0.78031 D26 0.01080 -0.00000 -0.00001 -0.00005 -0.00006 0.01074 D27 -3.08243 -0.00000 -0.00004 -0.00004 -0.00008 -3.08251 D28 -0.01275 0.00000 -0.00000 0.00004 0.00004 -0.01271 D29 3.14071 0.00000 -0.00001 0.00001 0.00001 3.14072 D30 1.13644 -0.00000 0.00010 -0.00011 -0.00001 1.13643 D31 -0.96711 -0.00000 0.00000 0.00000 0.00001 -0.96710 D32 -3.02037 0.00001 0.00004 0.00002 0.00006 -3.02030 D33 -3.05620 -0.00000 0.00009 -0.00011 -0.00002 -3.05622 D34 1.12344 -0.00000 -0.00001 0.00001 0.00000 1.12344 D35 -0.92982 0.00000 0.00003 0.00002 0.00006 -0.92976 D36 -0.97181 -0.00000 0.00008 -0.00008 -0.00000 -0.97181 D37 -3.07536 -0.00000 -0.00002 0.00004 0.00002 -3.07534 D38 1.15457 0.00001 0.00002 0.00005 0.00007 1.15464 D39 -0.05616 0.00000 0.00000 0.00002 0.00002 -0.05614 D40 -3.13500 0.00000 -0.00000 -0.00002 -0.00002 -3.13502 D41 1.98092 0.00000 0.00008 -0.00007 0.00002 1.98093 D42 -1.09793 0.00000 0.00008 -0.00010 -0.00002 -1.09795 D43 -2.18816 -0.00000 0.00010 -0.00008 0.00002 -2.18814 D44 1.01617 -0.00000 0.00010 -0.00011 -0.00001 1.01616 D45 0.10932 0.00000 -0.00030 0.00002 -0.00028 0.10904 D46 -3.01866 0.00000 -0.00022 0.00000 -0.00022 -3.01889 D47 -1.94691 -0.00001 -0.00029 -0.00005 -0.00034 -1.94725 D48 1.20829 -0.00000 -0.00021 -0.00007 -0.00028 1.20801 D49 2.23500 0.00000 -0.00032 -0.00001 -0.00032 2.23468 D50 -0.89298 0.00000 -0.00024 -0.00002 -0.00027 -0.89324 D51 -3.10490 0.00000 -0.00004 -0.00001 -0.00005 -3.10495 D52 -0.03765 0.00000 -0.00007 0.00008 0.00001 -0.03764 D53 -0.02426 -0.00000 -0.00004 0.00002 -0.00001 -0.02427 D54 3.04299 0.00000 -0.00006 0.00011 0.00005 3.04303 D55 0.06297 0.00000 0.00009 0.00002 0.00012 0.06309 D56 -3.12507 0.00000 0.00011 0.00003 0.00013 -3.12493 D57 -3.01666 0.00000 0.00009 -0.00001 0.00008 -3.01658 D58 0.07848 0.00000 0.00010 -0.00000 0.00010 0.07858 D59 -3.13898 -0.00000 -0.00000 -0.00009 -0.00009 -3.13907 D60 -0.06441 -0.00000 -0.00005 -0.00003 -0.00007 -0.06448 D61 0.07417 -0.00000 0.00002 -0.00017 -0.00015 0.07402 D62 -3.13444 -0.00000 -0.00003 -0.00010 -0.00013 -3.13457 D63 -3.11222 0.00000 0.00003 0.00006 0.00009 -3.11213 D64 0.10292 0.00000 0.00007 0.00009 0.00016 0.10308 D65 0.09720 0.00000 0.00008 -0.00000 0.00008 0.09728 D66 -2.97084 0.00000 0.00012 0.00003 0.00014 -2.97069 D67 -0.04218 0.00000 -0.00002 0.00003 0.00001 -0.04218 D68 3.02237 -0.00000 -0.00006 -0.00000 -0.00006 3.02231 D69 3.04886 -0.00000 -0.00006 -0.00002 -0.00008 3.04879 D70 -0.04517 -0.00000 -0.00007 -0.00003 -0.00010 -0.04526 D71 0.07833 0.00000 0.00003 0.00001 0.00005 0.07838 D72 -3.11811 0.00000 0.00007 -0.00000 0.00007 -3.11804 D73 -3.07663 0.00000 -0.00004 0.00003 -0.00001 -3.07664 D74 0.01011 0.00000 -0.00000 0.00001 0.00001 0.01012 D75 0.00890 0.00000 0.00001 -0.00002 -0.00000 0.00890 D76 3.13785 0.00000 0.00002 0.00001 0.00003 3.13788 D77 -3.12094 -0.00000 -0.00002 -0.00006 -0.00008 -3.12102 D78 0.00801 -0.00000 -0.00002 -0.00003 -0.00005 0.00796 D79 -3.05296 -0.00000 -0.00024 -0.00020 -0.00043 -3.05340 D80 0.08781 -0.00000 -0.00024 -0.00019 -0.00043 0.08738 D81 0.10188 -0.00000 -0.00024 -0.00023 -0.00047 0.10141 D82 -3.04053 -0.00000 -0.00024 -0.00022 -0.00046 -3.04100 D83 -3.13845 -0.00000 -0.00001 -0.00001 -0.00002 -3.13847 D84 0.01137 -0.00000 -0.00003 -0.00003 -0.00006 0.01131 D85 0.00396 -0.00000 -0.00001 -0.00002 -0.00002 0.00393 D86 -3.12941 -0.00000 -0.00003 -0.00003 -0.00006 -3.12947 D87 3.13876 0.00000 0.00001 0.00001 0.00002 3.13878 D88 -0.00195 0.00000 0.00001 0.00001 0.00002 -0.00193 D89 -0.00363 0.00000 0.00001 0.00001 0.00002 -0.00361 D90 3.13885 0.00000 0.00001 0.00001 0.00002 3.13887 D91 -0.00147 0.00000 0.00001 0.00001 0.00001 -0.00145 D92 -3.14016 -0.00000 -0.00001 -0.00000 -0.00001 -3.14016 D93 3.13206 0.00000 0.00003 0.00003 0.00005 3.13212 D94 -0.00663 0.00000 0.00001 0.00002 0.00003 -0.00659 D95 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D96 -3.14155 -0.00000 -0.00001 -0.00000 -0.00002 -3.14157 D97 3.13730 0.00000 0.00001 0.00001 0.00002 3.13732 D98 -0.00285 -0.00000 -0.00000 0.00000 0.00000 -0.00285 D99 0.00173 0.00000 0.00000 -0.00001 -0.00000 0.00173 D100 -3.14067 0.00000 0.00000 -0.00001 -0.00000 -3.14067 D101 -3.14131 0.00000 0.00001 0.00000 0.00002 -3.14129 D102 -0.00052 0.00000 0.00001 0.00000 0.00001 -0.00051 D103 0.00081 -0.00000 -0.00000 -0.00000 -0.00001 0.00081 D104 3.14151 -0.00000 -0.00001 -0.00000 -0.00001 3.14150 D105 -3.13997 0.00000 -0.00000 -0.00000 -0.00001 -3.13998 D106 0.00073 0.00000 -0.00001 -0.00000 -0.00001 0.00072 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002875 0.000006 NO RMS Displacement 0.000527 0.000004 NO Predicted change in Energy=-2.267877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182415 5.342012 7.723395 2 9 0 -0.328466 7.425564 1.448837 3 9 0 2.959109 10.173381 4.813461 4 8 0 2.717791 5.928712 5.038371 5 1 0 1.767324 5.755070 5.012302 6 7 0 5.160512 6.083709 1.613218 7 7 0 4.922983 8.145242 2.519508 8 7 0 4.749487 7.188491 3.459057 9 7 0 1.884153 7.713006 8.753862 10 7 0 -0.101766 9.171487 15.948634 11 6 0 5.166361 7.431575 1.435447 12 6 0 4.890495 5.969392 2.898756 13 6 0 4.419181 7.538609 4.816541 14 6 0 2.920635 7.321152 5.138579 15 6 0 2.018787 8.108736 4.122664 16 6 0 1.206913 7.408999 3.224175 17 6 0 0.447130 8.114431 2.301399 18 6 0 0.413667 9.513001 2.296002 19 6 0 1.253516 10.167624 3.164273 20 6 0 2.059656 9.501652 4.040543 21 6 0 2.569792 7.837893 6.475846 22 6 0 2.205485 7.114097 7.600432 23 6 0 1.740874 5.490086 9.354077 24 6 0 1.633112 6.829624 9.735174 25 6 0 1.263987 7.309576 11.076777 26 6 0 1.095663 6.429351 12.154442 27 6 0 0.744221 6.903951 13.408212 28 6 0 0.555857 8.278898 13.604995 29 6 0 0.725112 9.168088 12.534473 30 6 0 1.076178 8.683295 11.284894 31 6 0 0.193175 8.772054 14.897537 32 1 0 5.361467 7.902168 0.481489 33 1 0 4.787410 5.052825 3.461196 34 1 0 1.199869 6.326656 3.176900 35 1 0 -0.313581 10.022476 1.666072 36 1 0 2.582673 8.914584 6.608059 37 1 0 1.570758 4.608441 9.956493 38 1 0 1.245404 5.362477 12.025551 39 1 0 0.616712 6.217965 14.238574 40 1 0 0.579675 10.231819 12.689201 41 1 0 1.209408 9.362641 10.450432 42 1 0 4.680259 8.585759 4.956922 43 1 0 5.001608 6.919430 5.504229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072184 0.000000 3 F 5.693250 5.447875 0.000000 4 O 2.800036 4.940142 4.257468 0.000000 5 H 2.773616 4.458830 4.580542 0.966550 0.000000 6 N 6.837649 5.653006 5.640315 4.209820 4.814094 7 N 6.515309 5.407586 3.637633 4.015040 4.678154 8 N 5.308854 5.466516 3.734895 2.865146 3.655210 9 N 2.602390 7.638173 4.768200 4.205179 4.224504 10 N 9.356117 14.606292 11.591585 11.726011 11.608996 11 C 7.266946 5.494847 4.878570 4.608162 5.211335 12 C 5.568164 5.608944 5.006982 3.049631 3.777196 13 C 4.275273 5.821887 3.012282 2.352808 3.201825 14 C 3.338149 4.917494 2.870957 1.410700 1.949021 15 C 4.543875 3.622936 2.371532 2.465691 2.528722 16 C 5.046485 2.347230 3.638383 2.786630 2.499387 17 C 6.332105 1.342739 4.106065 4.174240 3.828640 18 C 7.069809 2.371886 3.640464 5.067218 4.830395 19 C 6.703356 3.600594 2.372531 4.860527 4.811429 20 C 5.557074 4.090257 1.362952 3.767586 3.881578 21 C 2.817066 5.817279 2.893026 2.394412 2.669095 22 C 1.776495 6.660334 4.206469 2.869103 2.955902 23 C 1.695880 8.397682 6.635854 4.446581 4.349935 24 C 2.561636 8.536176 6.096084 4.903889 4.845431 25 C 3.994995 9.759435 7.092528 6.362600 6.280740 26 C 4.690150 10.845762 8.448680 7.315764 7.205272 27 C 6.068377 12.018710 9.458576 8.654497 8.535689 28 C 6.772311 12.218117 9.308907 9.142449 9.037242 29 C 6.317361 11.271102 8.100332 8.405704 8.325740 30 C 5.007214 10.015134 6.902552 7.021514 6.956838 31 C 8.196986 13.526000 10.550010 10.566998 10.454569 32 H 8.313001 5.791222 5.449378 5.625720 6.168968 33 H 5.003596 5.987626 5.602803 2.745539 3.466987 34 H 4.754529 2.555309 4.535477 2.434651 2.004349 35 H 8.051577 2.606024 4.543053 6.109052 5.808457 36 H 3.763967 6.108149 2.224154 3.376034 3.632322 37 H 2.428781 9.160974 7.703691 5.219839 5.079215 38 H 4.403061 10.890375 8.837184 7.163046 7.043592 39 H 6.757682 12.881344 10.486414 9.441500 9.309257 40 H 7.151098 11.620911 8.227539 9.034571 8.965856 41 H 4.954687 9.335204 5.957700 6.584640 6.549740 42 H 4.941102 6.224149 2.345950 3.304211 4.062149 43 H 3.919285 6.716552 3.903481 2.532660 3.472510 6 7 8 9 10 6 N 0.000000 7 N 2.264442 0.000000 8 N 2.190115 1.352119 0.000000 9 N 8.023586 6.948992 6.043196 0.000000 10 N 15.579798 14.375073 13.544611 7.604985 0.000000 11 C 1.359552 1.320508 2.080354 8.025665 15.537473 12 C 1.318554 2.208893 1.349082 6.808858 14.334414 13 C 3.595495 2.428618 1.440295 4.686072 12.125541 14 C 4.356200 3.398243 2.486583 3.781285 11.376113 15 C 4.502054 3.317499 2.957018 4.650024 12.061499 16 C 4.470181 3.853283 3.557194 5.579292 12.912431 17 C 5.178165 4.481270 4.550584 6.622722 13.699112 18 C 5.895658 4.717484 5.055233 6.863400 13.666626 19 C 5.860781 4.239191 4.602603 6.137292 12.894533 20 C 5.214360 3.514547 3.595002 5.044346 12.107163 21 C 5.782227 4.613522 3.778070 2.382237 9.932241 22 C 6.755784 5.853533 4.860912 1.338786 8.902176 23 C 8.483349 7.992936 6.832833 2.306981 7.774074 24 C 8.886232 8.038653 7.016426 1.344009 6.863032 25 C 10.307502 9.344167 8.378128 2.437888 5.391381 26 C 11.303091 10.508312 9.462370 3.719332 4.832085 27 C 12.621344 11.728885 10.728878 4.859732 3.508726 28 C 13.031670 11.915439 11.032479 5.061432 2.592649 29 C 12.184415 10.907239 10.123121 4.213509 3.512867 30 C 10.815772 9.587461 8.773332 2.828499 4.834911 31 C 14.435192 13.265730 12.413964 6.459546 1.162473 32 H 2.151276 2.098779 3.122462 8.975503 16.452680 33 H 2.148709 3.235460 2.136003 6.596801 14.028669 34 H 4.265070 4.195354 3.663627 5.787289 13.149316 35 H 6.744062 5.627963 6.072967 7.771772 14.309460 36 H 6.293453 4.773384 4.194127 2.556596 9.722065 37 H 9.201792 8.891295 7.679691 3.344079 7.715211 38 H 11.147417 10.565662 9.433861 4.078840 5.631519 39 H 13.418783 12.633086 11.585324 5.824399 3.487666 40 H 12.683386 11.253479 10.575668 4.851080 3.494649 41 H 10.220517 8.841507 8.132553 2.460676 5.655612 42 H 4.203719 2.488767 2.049573 4.795483 12.001191 43 H 3.982920 3.227594 2.078146 4.572571 11.840683 11 12 13 14 15 11 C 0.000000 12 C 2.086949 0.000000 13 C 3.464323 2.522396 0.000000 14 C 4.332282 3.274815 1.548108 0.000000 15 C 4.193675 3.784370 2.562890 1.570256 0.000000 16 C 4.344800 3.968267 3.587631 2.570895 1.398590 17 C 4.846371 4.970062 4.736529 3.846701 2.405648 18 C 5.259372 5.741295 5.127913 4.378280 2.808035 19 C 5.077909 5.560870 4.434315 3.844422 2.396492 20 C 4.552292 4.668425 3.165924 2.588735 1.395933 21 C 5.684443 4.655377 2.502620 1.475939 2.431960 22 C 6.846504 5.534021 3.581998 2.571970 3.622021 23 C 8.843532 7.198682 5.653230 4.745004 5.856813 24 C 9.040557 7.621493 5.697174 4.798750 5.769328 25 C 10.401858 9.045866 7.014147 6.164967 7.040459 26 C 11.509643 10.013992 8.131483 7.303983 8.257236 27 C 12.774225 11.336387 9.366159 8.561406 9.449732 28 C 13.041189 11.779069 9.628614 8.842491 9.596026 29 C 12.080089 10.974020 8.710213 7.932890 8.576383 30 C 10.738156 9.604248 7.370587 6.560079 7.246804 31 C 14.413790 13.186754 11.000318 10.236280 10.948550 32 H 1.081462 3.130594 4.451153 5.289965 4.947155 33 H 3.147335 1.080306 2.855114 3.382864 4.176291 34 H 4.470634 3.718296 3.810673 2.792533 2.177362 35 H 6.065948 6.710395 6.204361 5.460367 3.890653 36 H 5.969144 5.268693 2.911289 2.193768 2.672929 37 H 9.669885 7.917354 6.566468 5.691508 6.818090 38 H 11.480652 9.846493 8.171795 7.353447 8.402123 39 H 13.641562 12.120993 10.245856 9.451719 10.386167 40 H 12.471008 11.515393 9.163730 8.424012 8.942264 41 H 10.032768 9.060483 6.735759 5.942370 6.501386 42 H 3.737543 3.335509 1.088297 2.174513 2.829659 43 H 4.104197 2.775502 1.093398 2.150705 3.495768 16 17 18 19 20 16 C 0.000000 17 C 1.387956 0.000000 18 C 2.432606 1.398981 0.000000 19 C 2.759669 2.368631 1.373962 0.000000 20 C 2.402670 2.747589 2.398506 1.364269 0.000000 21 C 3.551725 4.691287 4.992590 4.257552 2.993165 22 C 4.498415 5.672057 6.091168 5.468984 4.288881 23 C 6.445389 7.635524 8.231752 7.773710 6.665429 24 C 6.550605 7.636641 8.001802 7.379911 6.304800 25 C 7.853438 8.849989 9.092861 8.412864 7.412616 26 C 8.984528 10.017112 10.351949 9.737697 8.729472 27 C 10.207045 11.176530 11.419178 10.763329 9.809773 28 C 10.437529 11.305315 11.377018 10.633094 9.758857 29 C 9.487263 10.290931 10.249012 9.438164 8.604599 30 C 8.161869 9.023441 9.051381 8.257068 7.356464 31 C 11.796312 12.615850 12.625225 11.863450 11.040398 32 H 5.002586 5.244792 5.510715 5.404155 5.111475 33 H 4.292749 5.436597 6.354564 6.223965 5.250557 34 H 1.083397 2.128204 3.398071 3.841363 3.400840 35 H 3.401448 2.150106 1.088699 2.172894 3.397296 36 H 3.950971 4.873203 4.863798 3.898261 2.685207 37 H 7.300658 8.494408 9.169334 8.782905 7.692919 38 H 9.036257 10.137535 10.610501 10.080265 9.030843 39 H 11.094317 12.088072 12.390460 11.774781 10.810389 40 H 9.896891 10.602232 10.419349 9.548950 8.804702 41 H 7.485687 8.279241 8.194543 7.330624 6.467528 42 H 4.056021 5.019296 5.113128 4.178332 2.923384 43 H 4.453991 5.694684 6.169971 5.484010 4.179155 21 22 23 24 25 21 C 0.000000 22 C 1.386107 0.000000 23 C 3.805722 2.434861 0.000000 24 C 3.537964 2.228376 1.396857 0.000000 25 C 4.811736 3.606883 2.550619 1.471905 0.000000 26 C 6.033531 4.737044 3.023335 2.510364 1.401603 27 C 7.229292 5.992476 4.407759 3.779797 2.422866 28 C 7.421265 6.335046 5.220348 4.270408 2.798735 29 C 6.471415 5.545732 4.967332 3.758849 2.422670 30 C 5.106126 4.160886 3.790310 2.479496 1.402030 31 C 8.800332 7.748933 6.625453 5.700565 4.228911 32 H 6.612859 7.826917 9.881785 10.034026 11.375440 33 H 4.665035 5.296079 6.648205 7.243578 8.689333 34 H 3.878605 4.604234 6.257001 6.591786 7.961049 35 H 6.018320 7.072552 9.157990 8.893499 9.920177 36 H 1.084854 2.090174 4.469499 3.876541 4.927922 37 H 4.852044 3.497458 1.081268 2.233053 2.940284 38 H 6.219397 4.855059 2.720026 2.747483 2.166035 39 H 8.166922 6.884197 5.064765 4.657016 3.406984 40 H 6.949620 6.185388 5.912314 4.627195 3.407007 41 H 4.469097 3.764388 4.059696 2.665951 2.147176 42 H 2.705643 3.908764 6.128470 5.933027 7.124056 43 H 2.775130 3.500038 5.243734 5.408856 6.721258 26 27 28 29 30 26 C 0.000000 27 C 1.385893 0.000000 28 C 2.411705 1.401671 0.000000 29 C 2.789698 2.426953 1.401900 0.000000 30 C 2.415938 2.790115 2.411875 1.385540 0.000000 31 C 3.718510 2.451846 1.430177 2.454358 3.720049 32 H 12.514955 13.762834 13.980781 12.975853 11.648494 33 H 9.544440 10.895742 11.454704 10.759275 9.389558 34 H 8.978734 10.257711 10.628789 9.790980 8.444442 35 H 11.175975 12.195163 12.096854 10.951301 9.810534 36 H 6.256991 7.325614 7.312263 6.215881 4.918922 37 H 2.893511 4.226925 5.273883 5.305796 4.314358 38 H 1.085013 2.130512 3.387569 3.874581 3.406617 39 H 2.148880 1.084590 2.156981 3.408656 3.874685 40 H 3.874400 3.408629 2.157115 1.084720 2.148609 41 H 3.394228 3.874277 3.398956 2.148400 1.084246 42 H 8.324885 9.473393 9.586137 8.567471 7.283003 43 H 7.727995 8.977669 9.339982 8.530487 7.206684 31 32 33 34 35 31 C 0.000000 32 H 15.339179 0.000000 33 H 12.873599 4.162566 0.000000 34 H 12.015271 5.202536 3.817581 0.000000 35 H 13.300077 6.172935 7.344386 4.269919 0.000000 36 H 8.628178 6.803055 5.447641 4.514684 5.834291 37 H 6.606612 10.723517 7.261763 7.003764 10.079364 38 H 4.580470 12.516284 9.273072 8.901142 11.465811 39 H 2.671514 14.649458 11.614824 11.077568 13.168430 40 H 2.675265 13.316195 11.387848 10.301399 11.061244 41 H 4.599812 10.897357 8.956898 7.881723 8.939790 42 H 10.907999 4.578302 3.838007 4.514990 6.150796 43 H 10.713892 5.130614 2.775623 4.496784 7.253384 36 37 38 39 40 36 H 0.000000 37 H 5.547868 0.000000 38 H 6.614753 2.226079 0.000000 39 H 8.328355 4.673006 2.454503 0.000000 40 H 6.536619 6.330270 4.959245 4.302667 0.000000 41 H 4.104928 4.793430 4.299256 4.958860 2.482765 42 H 2.689656 7.105192 8.494308 10.405187 8.905753 43 H 3.324203 6.077339 7.685103 9.798374 9.063621 41 42 43 41 H 0.000000 42 H 6.544386 0.000000 43 H 6.694399 1.783104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158252 0.0582825 0.0551655 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2124034768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000488 -0.000325 0.000220 Rot= 1.000000 0.000006 -0.000002 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2446 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1955 1820. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066009 A.U. after 7 cycles NFock= 7 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 0.000003172 0.000007778 -0.000000185 2 9 -0.000004581 -0.000001250 -0.000002031 3 9 -0.000004933 -0.000006609 -0.000004391 4 8 0.000020270 0.000025048 -0.000004042 5 1 -0.000018225 -0.000004263 0.000003883 6 7 0.000003537 0.000000976 -0.000005926 7 7 0.000001651 0.000006170 0.000008570 8 7 0.000002303 0.000006550 -0.000013978 9 7 -0.000003798 0.000001717 -0.000001096 10 7 -0.000000118 -0.000001410 -0.000004090 11 6 -0.000008180 -0.000012760 0.000008023 12 6 -0.000000567 0.000005026 0.000003456 13 6 -0.000004033 0.000006341 -0.000001314 14 6 0.000000524 -0.000043266 0.000019173 15 6 -0.000012207 0.000023631 -0.000012682 16 6 -0.000002029 -0.000005998 -0.000000486 17 6 0.000006612 0.000007724 0.000004869 18 6 0.000000616 -0.000002633 0.000001704 19 6 -0.000007482 -0.000007304 -0.000006816 20 6 0.000013259 0.000001592 0.000013645 21 6 0.000004453 0.000005344 -0.000011780 22 6 -0.000001906 -0.000008970 0.000001994 23 6 -0.000001297 0.000001399 0.000002679 24 6 0.000001340 -0.000003547 0.000000972 25 6 0.000002258 0.000002292 -0.000001016 26 6 -0.000001717 0.000002845 0.000001875 27 6 0.000001795 0.000001568 -0.000003784 28 6 -0.000000117 -0.000000971 -0.000005018 29 6 0.000000113 -0.000003749 0.000002555 30 6 0.000003224 -0.000002096 0.000000060 31 6 0.000003124 0.000001662 0.000009196 32 1 -0.000000609 0.000000403 -0.000000930 33 1 0.000000106 -0.000002367 -0.000002169 34 1 0.000000088 0.000000242 -0.000002001 35 1 -0.000001352 0.000001552 -0.000000142 36 1 0.000000709 0.000001345 0.000000641 37 1 0.000002002 -0.000002477 0.000000063 38 1 -0.000000359 -0.000002787 -0.000000632 39 1 0.000000668 -0.000001534 0.000002077 40 1 0.000000199 0.000001564 0.000000754 41 1 0.000000245 0.000000542 -0.000000623 42 1 -0.000000321 0.000003558 -0.000000153 43 1 0.000001564 -0.000002879 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043266 RMS 0.000007275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020702 RMS 0.000003312 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.15D-08 DEPred=-2.27D-08 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.47D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00259 0.00920 0.01092 0.01175 Eigenvalues --- 0.01274 0.01492 0.01553 0.01677 0.01745 Eigenvalues --- 0.01784 0.01821 0.01989 0.02011 0.02053 Eigenvalues --- 0.02063 0.02071 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02182 0.02198 0.02206 0.02221 Eigenvalues --- 0.02254 0.02275 0.02310 0.02320 0.02373 Eigenvalues --- 0.02482 0.02502 0.02515 0.03209 0.04408 Eigenvalues --- 0.05505 0.06293 0.06547 0.07177 0.07512 Eigenvalues --- 0.07953 0.08195 0.09487 0.12745 0.13409 Eigenvalues --- 0.15584 0.15860 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16044 0.16127 Eigenvalues --- 0.16573 0.17393 0.20101 0.22020 0.22300 Eigenvalues --- 0.22888 0.23288 0.23552 0.23646 0.23717 Eigenvalues --- 0.23799 0.24014 0.24526 0.24929 0.24958 Eigenvalues --- 0.24999 0.25025 0.25274 0.25585 0.25861 Eigenvalues --- 0.27310 0.27706 0.29910 0.32778 0.34245 Eigenvalues --- 0.34423 0.34609 0.34956 0.35121 0.35311 Eigenvalues --- 0.35360 0.35400 0.35455 0.35510 0.35622 Eigenvalues --- 0.35795 0.35838 0.36144 0.36445 0.38244 Eigenvalues --- 0.39729 0.40965 0.41483 0.41634 0.42350 Eigenvalues --- 0.43644 0.43806 0.44473 0.45392 0.45642 Eigenvalues --- 0.46419 0.46571 0.46700 0.47174 0.48530 Eigenvalues --- 0.48878 0.49765 0.51590 0.51772 0.52150 Eigenvalues --- 0.53561 0.54099 0.55375 0.55702 0.56720 Eigenvalues --- 0.60327 0.67402 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.32127989D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.07336 -1.07336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070953 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35709 -0.00001 -0.00004 -0.00001 -0.00006 3.35703 R2 3.20475 0.00000 -0.00003 0.00001 -0.00002 3.20473 R3 2.53741 0.00000 0.00001 0.00000 0.00001 2.53742 R4 2.57561 -0.00001 -0.00005 -0.00001 -0.00006 2.57555 R5 1.82652 0.00002 -0.00001 0.00002 0.00002 1.82653 R6 2.66584 -0.00002 -0.00004 -0.00002 -0.00006 2.66577 R7 2.56918 -0.00001 0.00001 -0.00001 -0.00000 2.56918 R8 2.49171 -0.00000 0.00003 -0.00001 0.00002 2.49172 R9 2.55514 -0.00001 0.00000 -0.00001 -0.00001 2.55512 R10 2.49540 0.00000 0.00000 0.00000 0.00001 2.49540 R11 2.54939 0.00000 -0.00003 0.00001 -0.00002 2.54937 R12 2.72176 0.00000 0.00002 -0.00000 0.00002 2.72178 R13 2.52994 0.00000 -0.00001 -0.00000 -0.00001 2.52993 R14 2.53981 0.00000 0.00002 0.00000 0.00002 2.53983 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00001 -0.00000 0.00000 2.04367 R17 2.04148 0.00000 0.00001 -0.00000 0.00001 2.04149 R18 2.92550 0.00000 -0.00001 0.00000 -0.00001 2.92549 R19 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R20 2.06622 0.00000 0.00000 0.00000 0.00001 2.06623 R21 2.96735 0.00002 0.00002 0.00006 0.00008 2.96743 R22 2.78912 -0.00001 -0.00003 -0.00001 -0.00005 2.78907 R23 2.64295 0.00000 0.00000 0.00001 0.00001 2.64296 R24 2.63793 -0.00001 0.00001 -0.00001 -0.00000 2.63793 R25 2.62286 -0.00000 -0.00001 0.00000 -0.00001 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 0.00000 2.04733 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59641 -0.00001 -0.00001 -0.00001 -0.00002 2.59639 R29 2.05734 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57809 0.00000 0.00001 0.00000 0.00001 2.57810 R31 2.61936 0.00000 0.00002 0.00000 0.00002 2.61938 R32 2.05008 0.00000 0.00001 -0.00000 0.00001 2.05009 R33 2.63968 -0.00000 0.00000 -0.00000 -0.00000 2.63968 R34 2.04330 0.00000 0.00001 0.00000 0.00001 2.04331 R35 2.78150 -0.00000 -0.00001 0.00000 -0.00001 2.78149 R36 2.64865 0.00000 -0.00000 0.00000 0.00000 2.64865 R37 2.64945 -0.00000 -0.00002 0.00001 -0.00001 2.64944 R38 2.61896 -0.00000 0.00002 -0.00001 0.00000 2.61896 R39 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R40 2.64877 -0.00000 -0.00001 0.00000 -0.00001 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64921 -0.00000 -0.00001 -0.00000 -0.00001 2.64920 R43 2.70264 0.00000 0.00001 0.00000 0.00002 2.70266 R44 2.61829 0.00000 0.00002 -0.00001 0.00001 2.61830 R45 2.04982 0.00000 -0.00000 0.00000 0.00000 2.04982 R46 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 A1 1.55364 0.00000 0.00001 0.00000 0.00001 1.55365 A2 1.89720 0.00000 0.00003 0.00001 0.00004 1.89724 A3 1.78679 -0.00001 0.00001 -0.00002 -0.00002 1.78677 A4 1.78409 -0.00001 0.00001 -0.00003 -0.00002 1.78407 A5 1.91496 0.00000 0.00001 0.00001 0.00002 1.91498 A6 2.10870 -0.00000 0.00002 -0.00001 0.00001 2.10871 A7 2.25891 -0.00000 -0.00003 -0.00001 -0.00004 2.25887 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.01271 0.00001 -0.00002 0.00003 0.00002 2.01272 A10 2.15020 -0.00000 -0.00000 -0.00002 -0.00002 2.15018 A11 2.12026 -0.00000 0.00002 -0.00002 -0.00000 2.12026 A12 1.92621 0.00000 -0.00001 0.00001 -0.00000 1.92621 A13 2.21516 -0.00000 0.00002 -0.00002 0.00000 2.21516 A14 2.14181 0.00000 -0.00002 0.00002 0.00000 2.14181 A15 1.96482 0.00000 0.00000 -0.00001 -0.00000 1.96481 A16 1.87597 0.00000 -0.00002 0.00001 -0.00001 1.87596 A17 1.91024 -0.00000 -0.00002 -0.00000 -0.00002 1.91022 A18 1.91829 -0.00000 0.00002 -0.00001 0.00001 1.91830 A19 1.88099 0.00000 0.00002 0.00000 0.00003 1.88102 A20 1.91342 0.00000 -0.00001 0.00001 0.00000 1.91342 A21 1.83699 0.00000 0.00001 0.00004 0.00005 1.83704 A22 1.94608 0.00000 -0.00002 0.00006 0.00004 1.94611 A23 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0.00007 0.00005 -3.13497 D41 1.98093 0.00000 0.00002 0.00003 0.00005 1.98098 D42 -1.09795 0.00000 -0.00002 0.00012 0.00010 -1.09785 D43 -2.18814 -0.00000 0.00002 -0.00005 -0.00003 -2.18817 D44 1.01616 -0.00000 -0.00002 0.00004 0.00003 1.01619 D45 0.10904 -0.00000 -0.00030 -0.00004 -0.00034 0.10870 D46 -3.01889 0.00000 -0.00024 0.00001 -0.00023 -3.01912 D47 -1.94725 -0.00001 -0.00037 -0.00008 -0.00045 -1.94770 D48 1.20801 -0.00000 -0.00030 -0.00004 -0.00034 1.20767 D49 2.23468 0.00000 -0.00035 0.00002 -0.00033 2.23435 D50 -0.89324 0.00000 -0.00028 0.00007 -0.00022 -0.89346 D51 -3.10495 0.00000 -0.00005 0.00005 -0.00001 -3.10495 D52 -0.03764 0.00000 0.00001 0.00000 0.00001 -0.03763 D53 -0.02427 -0.00000 -0.00002 -0.00005 -0.00006 -0.02434 D54 3.04303 -0.00000 0.00005 -0.00009 -0.00004 3.04299 D55 0.06309 0.00000 0.00013 -0.00002 0.00011 0.06320 D56 -3.12493 -0.00000 0.00014 -0.00007 0.00008 -3.12486 D57 -3.01658 0.00000 0.00009 0.00007 0.00016 -3.01642 D58 0.07858 0.00000 0.00010 0.00003 0.00013 0.07871 D59 -3.13907 0.00000 -0.00010 0.00006 -0.00004 -3.13911 D60 -0.06448 0.00000 -0.00008 0.00003 -0.00005 -0.06453 D61 0.07402 0.00000 -0.00016 0.00010 -0.00006 0.07396 D62 -3.13457 0.00000 -0.00014 0.00007 -0.00008 -3.13465 D63 -3.11213 -0.00000 0.00010 -0.00002 0.00008 -3.11205 D64 0.10308 -0.00000 0.00017 -0.00005 0.00012 0.10320 D65 0.09728 0.00000 0.00008 0.00002 0.00010 0.09738 D66 -2.97069 0.00000 0.00015 -0.00002 0.00013 -2.97056 D67 -0.04218 -0.00000 0.00001 -0.00004 -0.00003 -0.04221 D68 3.02231 -0.00000 -0.00007 0.00000 -0.00007 3.02225 D69 3.04879 -0.00000 -0.00008 -0.00003 -0.00012 3.04867 D70 -0.04526 0.00000 -0.00010 0.00002 -0.00009 -0.04535 D71 0.07838 0.00000 0.00005 0.00007 0.00012 0.07850 D72 -3.11804 0.00000 0.00007 0.00008 0.00016 -3.11788 D73 -3.07664 0.00000 -0.00001 0.00002 0.00001 -3.07663 D74 0.01012 0.00000 0.00001 0.00004 0.00005 0.01017 D75 0.00890 0.00000 -0.00000 0.00003 0.00003 0.00893 D76 3.13788 0.00000 0.00004 0.00002 0.00005 3.13794 D77 -3.12102 -0.00000 -0.00009 -0.00002 -0.00011 -3.12113 D78 0.00796 -0.00000 -0.00005 -0.00004 -0.00009 0.00788 D79 -3.05340 -0.00000 -0.00046 -0.00027 -0.00073 -3.05413 D80 0.08738 -0.00000 -0.00046 -0.00025 -0.00071 0.08667 D81 0.10141 -0.00000 -0.00051 -0.00025 -0.00076 0.10065 D82 -3.04100 -0.00000 -0.00050 -0.00024 -0.00074 -3.04173 D83 -3.13847 -0.00000 -0.00002 0.00000 -0.00002 -3.13849 D84 0.01131 -0.00000 -0.00006 -0.00002 -0.00008 0.01123 D85 0.00393 -0.00000 -0.00003 -0.00001 -0.00004 0.00390 D86 -3.12947 -0.00000 -0.00007 -0.00004 -0.00010 -3.12958 D87 3.13878 0.00000 0.00002 -0.00000 0.00002 3.13879 D88 -0.00193 -0.00000 0.00002 -0.00000 0.00001 -0.00192 D89 -0.00361 0.00000 0.00002 0.00001 0.00004 -0.00357 D90 3.13887 0.00000 0.00002 0.00001 0.00003 3.13891 D91 -0.00145 0.00000 0.00001 -0.00000 0.00001 -0.00144 D92 -3.14016 -0.00000 -0.00001 -0.00000 -0.00001 -3.14017 D93 3.13212 0.00000 0.00006 0.00002 0.00008 3.13219 D94 -0.00659 0.00000 0.00003 0.00002 0.00006 -0.00654 D95 -0.00140 0.00000 0.00000 0.00001 0.00001 -0.00139 D96 -3.14157 0.00000 -0.00002 0.00002 0.00000 -3.14157 D97 3.13732 0.00000 0.00002 0.00001 0.00004 3.13736 D98 -0.00285 0.00000 0.00000 0.00002 0.00002 -0.00282 D99 0.00173 -0.00000 -0.00000 -0.00001 -0.00002 0.00171 D100 -3.14067 -0.00000 -0.00000 -0.00001 -0.00001 -3.14068 D101 -3.14129 -0.00000 0.00002 -0.00002 -0.00000 -3.14130 D102 -0.00051 -0.00000 0.00001 -0.00001 0.00000 -0.00051 D103 0.00081 -0.00000 -0.00001 0.00000 -0.00001 0.00080 D104 3.14150 0.00000 -0.00001 0.00000 -0.00001 3.14149 D105 -3.13998 -0.00000 -0.00001 -0.00001 -0.00001 -3.13999 D106 0.00072 -0.00000 -0.00001 -0.00000 -0.00001 0.00070 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003968 0.000006 NO RMS Displacement 0.000710 0.000004 NO Predicted change in Energy=-1.160631D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182602 5.341882 7.723503 2 9 0 -0.328673 7.425125 1.449384 3 9 0 2.959247 10.173147 4.813472 4 8 0 2.718402 5.928496 5.038468 5 1 0 1.767958 5.754680 5.012398 6 7 0 5.160394 6.084262 1.612750 7 7 0 4.922625 8.145680 2.519274 8 7 0 4.749597 7.188808 3.458778 9 7 0 1.884426 7.712901 8.753879 10 7 0 -0.102092 9.171859 15.948375 11 6 0 5.165887 7.432144 1.435098 12 6 0 4.890750 5.969791 2.898362 13 6 0 4.419480 7.538709 4.816373 14 6 0 2.921040 7.320932 5.138661 15 6 0 2.018898 8.108461 4.122896 16 6 0 1.206967 7.408665 3.224498 17 6 0 0.446944 8.114050 2.301891 18 6 0 0.413251 9.512614 2.296626 19 6 0 1.253198 10.167273 3.164757 20 6 0 2.059643 9.501381 4.040815 21 6 0 2.570280 7.837677 6.475920 22 6 0 2.205830 7.113933 7.600505 23 6 0 1.740803 5.490007 9.354101 24 6 0 1.633140 6.829558 9.735178 25 6 0 1.263913 7.309597 11.076716 26 6 0 1.094486 6.429336 12.154179 27 6 0 0.742986 6.904026 13.407902 28 6 0 0.555664 8.279089 13.604832 29 6 0 0.725994 9.168310 12.534512 30 6 0 1.077111 8.683425 11.284975 31 6 0 0.192927 8.772341 14.897332 32 1 0 5.360640 7.902850 0.481121 33 1 0 4.788027 5.053158 3.460767 34 1 0 1.200026 6.326324 3.177157 35 1 0 -0.314248 10.022034 1.666939 36 1 0 2.583243 8.914370 6.608144 37 1 0 1.570598 4.608360 9.956494 38 1 0 1.243337 5.362352 12.025161 39 1 0 0.614613 6.218009 14.238108 40 1 0 0.581352 10.232134 12.689353 41 1 0 1.211161 9.362799 10.450664 42 1 0 4.680397 8.585894 4.956819 43 1 0 5.002176 6.919554 5.503860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071843 0.000000 3 F 5.693204 5.447856 0.000000 4 O 2.800109 4.940252 4.257428 0.000000 5 H 2.773521 4.458847 4.580567 0.966558 0.000000 6 N 6.838105 5.652827 5.639915 4.209885 4.814027 7 N 6.515597 5.407402 3.637144 4.015077 4.678084 8 N 5.309283 5.466474 3.734545 2.865233 3.655220 9 N 2.602367 7.637818 4.768108 4.205223 4.224556 10 N 9.356124 14.605586 11.591395 11.726067 11.609039 11 C 7.267271 5.494583 4.878091 4.608191 5.211227 12 C 5.568692 5.608913 5.006651 3.049730 3.777201 13 C 4.275637 5.821896 3.012068 2.352823 3.201835 14 C 3.338164 4.917545 2.870947 1.410667 1.949022 15 C 4.543690 3.622941 2.371514 2.465730 2.528728 16 C 5.046235 2.347231 3.638363 2.786722 2.499392 17 C 6.331769 1.342746 4.106043 4.174329 3.828649 18 C 7.069412 2.371894 3.640455 5.067279 4.830394 19 C 6.703010 3.600583 2.372530 4.860540 4.811417 20 C 5.556864 4.090282 1.362922 3.767597 3.881601 21 C 2.817046 5.817232 2.893000 2.394406 2.669174 22 C 1.776466 6.660093 4.206421 2.869151 2.955943 23 C 1.695871 8.397140 6.635791 4.446646 4.349848 24 C 2.561625 8.535677 6.096010 4.903956 4.845429 25 C 3.994987 9.758852 7.092412 6.362658 6.280747 26 C 4.690143 10.844796 8.448635 7.315824 7.205120 27 C 6.068376 12.017743 9.458499 8.654557 8.535576 28 C 6.772307 12.217456 9.308742 9.142501 9.037269 29 C 6.317362 11.270806 8.100097 8.405757 8.325908 30 C 5.007205 10.014909 6.902323 7.021561 6.957014 31 C 8.196992 13.525323 10.549835 10.567057 10.454613 32 H 8.313277 5.790858 5.448871 5.625736 6.168830 33 H 5.004251 5.987696 5.602547 2.745670 3.467061 34 H 4.754349 2.555285 4.535464 2.434792 2.004353 35 H 8.051089 2.606046 4.543047 6.109110 5.808441 36 H 3.763935 6.108184 2.224128 3.376033 3.632456 37 H 2.428756 9.160367 7.703628 5.219885 5.079084 38 H 4.403056 10.889137 8.837226 7.163115 7.043295 39 H 6.757682 12.880154 10.486381 9.441564 9.309060 40 H 7.151100 11.620858 8.227234 9.034619 8.966118 41 H 4.954682 9.335347 5.957382 6.584685 6.550060 42 H 4.941369 6.224168 2.345693 3.304218 4.062162 43 H 3.919931 6.716571 3.903339 2.532668 3.472554 6 7 8 9 10 6 N 0.000000 7 N 2.264457 0.000000 8 N 2.190113 1.352113 0.000000 9 N 8.023725 6.948975 6.043342 0.000000 10 N 15.580024 14.375033 13.544793 7.604970 0.000000 11 C 1.359550 1.320511 2.080334 8.025670 15.537484 12 C 1.318563 2.208895 1.349071 6.809075 14.334732 13 C 3.595493 2.428628 1.440303 4.686234 12.125726 14 C 4.356157 3.398196 2.486581 3.781271 11.376079 15 C 4.501912 3.317321 2.956947 4.649791 12.061150 16 C 4.470051 3.853134 3.557169 5.579029 12.911991 17 C 5.177988 4.481068 4.550525 6.622343 13.698428 18 C 5.895476 4.717259 5.055152 6.862903 13.665721 19 C 5.860536 4.238889 4.602446 6.136829 12.893740 20 C 5.214102 3.514211 3.594804 5.044040 12.106678 21 C 5.782177 4.613398 3.778042 2.382239 9.932221 22 C 6.755952 5.853579 4.861097 1.338781 8.902162 23 C 8.483824 7.993213 6.833272 2.306979 7.774107 24 C 8.886553 8.038791 7.016735 1.344019 6.863033 25 C 10.307796 9.344251 8.378399 2.437881 5.391386 26 C 11.303646 10.508658 9.462909 3.719353 4.832096 27 C 12.621851 11.729165 10.729358 4.859743 3.508735 28 C 13.031916 11.915442 11.032688 5.061415 2.592657 29 C 12.184422 10.906992 10.123080 4.213474 3.512862 30 C 10.815766 9.587214 8.773278 2.828449 4.834913 31 C 14.435430 13.265711 12.414160 6.459536 1.162471 32 H 2.151266 2.098783 3.122446 8.975448 16.452591 33 H 2.148720 3.235463 2.135997 6.597134 14.029159 34 H 4.265030 4.195308 3.663693 5.787126 13.149014 35 H 6.743937 5.627789 6.072922 7.771163 14.308292 36 H 6.293265 4.773097 4.193944 2.556570 9.721997 37 H 9.202336 8.891624 7.680174 3.344091 7.715312 38 H 11.148219 10.566266 9.434656 4.078893 5.631530 39 H 13.419452 12.633525 11.585962 5.824422 3.487679 40 H 12.683202 11.253020 10.575426 4.851030 3.494639 41 H 10.220272 8.841000 8.132234 2.460595 5.655609 42 H 4.203732 2.488793 2.049577 4.795543 12.001243 43 H 3.982899 3.227610 2.078138 4.573006 11.841212 11 12 13 14 15 11 C 0.000000 12 C 2.086940 0.000000 13 C 3.464319 2.522373 0.000000 14 C 4.332215 3.274794 1.548101 0.000000 15 C 4.193472 3.784300 2.562874 1.570299 0.000000 16 C 4.344600 3.968246 3.587647 2.570945 1.398594 17 C 4.846106 4.970013 4.736526 3.846745 2.405645 18 C 5.259100 5.741225 5.127894 4.378314 2.808026 19 C 5.077577 5.560720 4.434245 3.844431 2.396463 20 C 4.551951 4.668243 3.165818 2.588750 1.395932 21 C 5.684322 4.655373 2.502602 1.475913 2.431885 22 C 6.846565 5.534258 3.582188 2.571974 3.621849 23 C 8.843852 7.199231 5.653624 4.745017 5.856547 24 C 9.040727 7.621895 5.697475 4.798761 5.769065 25 C 10.401982 9.046243 7.014412 6.164957 7.040156 26 C 11.510023 10.014637 8.132016 7.304022 8.256845 27 C 12.774546 11.336983 9.366632 8.561430 9.449336 28 C 13.041239 11.779403 9.628823 8.842462 9.595690 29 C 12.079897 10.974110 8.710172 7.932821 8.576138 30 C 10.737965 9.604319 7.370523 6.560004 7.246580 31 C 14.413821 13.187082 11.000515 10.236253 10.948214 32 H 1.081464 3.130586 4.451156 5.289891 4.946922 33 H 3.147330 1.080309 2.855076 3.382864 4.176286 34 H 4.470533 3.718372 3.810747 2.792603 2.177381 35 H 6.065737 6.710371 6.204355 5.460393 3.890637 36 H 5.968874 5.268550 2.911126 2.193749 2.672907 37 H 9.670267 7.917963 6.566880 5.691508 6.817811 38 H 11.481284 9.847389 8.172578 7.353544 8.401690 39 H 13.642042 12.121749 10.246480 9.451772 10.385727 40 H 12.470613 11.515294 9.163492 8.423906 8.942075 41 H 10.032334 9.060306 6.735417 5.942246 6.501265 42 H 3.737561 3.335490 1.088302 2.174519 2.829655 43 H 4.104190 2.775444 1.093401 2.150721 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387951 0.000000 18 C 2.432598 1.398980 0.000000 19 C 2.759642 2.368609 1.373951 0.000000 20 C 2.402684 2.747607 2.398526 1.364274 0.000000 21 C 3.551677 4.691210 4.992462 4.257407 2.993058 22 C 4.498225 5.671792 6.090824 5.468661 4.288668 23 C 6.445018 7.635007 8.231143 7.773195 6.665118 24 C 6.550262 7.636147 8.001185 7.379372 6.304468 25 C 7.853049 8.849414 9.092133 8.412224 7.412220 26 C 8.983926 10.016244 10.350943 9.736892 8.729013 27 C 10.206452 11.175656 11.418140 10.762487 9.809290 28 C 10.437105 11.304669 11.376176 10.632354 9.758400 29 C 9.487045 10.290572 10.248446 9.437593 8.604210 30 C 8.161689 9.023143 9.050894 8.256558 7.356105 31 C 11.795887 12.615190 12.624355 11.862687 11.039932 32 H 5.002333 5.244446 5.510358 5.403757 5.111096 33 H 4.292811 5.436639 6.354576 6.223890 5.250450 34 H 1.083398 2.128189 3.398057 3.841337 3.400858 35 H 3.401439 2.150112 1.088701 2.172887 3.397311 36 H 3.950993 4.873203 4.863738 3.898166 2.685129 37 H 7.300254 8.493846 9.168682 8.782366 7.692599 38 H 9.035507 10.136472 10.609341 10.079391 9.030377 39 H 11.093608 12.087033 12.389268 11.773851 10.809876 40 H 9.896810 10.602062 10.418961 9.548482 8.804349 41 H 7.485728 8.279245 8.194354 7.330306 6.467247 42 H 4.056047 5.019303 5.113117 4.178269 2.923274 43 H 4.454023 5.694696 6.169970 5.483969 4.179095 21 22 23 24 25 21 C 0.000000 22 C 1.386117 0.000000 23 C 3.805722 2.434848 0.000000 24 C 3.537980 2.228379 1.396856 0.000000 25 C 4.811735 3.606873 2.550634 1.471900 0.000000 26 C 6.033575 4.737056 3.023326 2.510357 1.401603 27 C 7.229322 5.992482 4.407765 3.779792 2.422867 28 C 7.421247 6.335028 5.220369 4.270400 2.798733 29 C 6.471361 5.545701 4.967370 3.758849 2.422672 30 C 5.106061 4.160845 3.790341 2.479489 1.402024 31 C 8.800318 7.748922 6.625485 5.700567 4.228918 32 H 6.612712 7.826931 9.882045 10.034131 11.375489 33 H 4.665094 5.296411 6.648895 7.244111 8.689855 34 H 3.878610 4.604126 6.256716 6.591545 7.960775 35 H 6.018156 7.072132 9.157235 8.892733 9.919264 36 H 1.084859 2.090166 4.469480 3.876529 4.927886 37 H 4.852036 3.497442 1.081272 2.233072 2.940345 38 H 6.219493 4.855102 2.719987 2.747483 2.166041 39 H 8.166978 6.884216 5.064762 4.657013 3.406986 40 H 6.949534 6.185344 5.912360 4.627195 3.407010 41 H 4.468981 3.764328 4.059740 2.665952 2.147176 42 H 2.705566 3.908865 6.128770 5.933229 7.124214 43 H 2.775242 3.500465 5.244475 5.409487 6.721865 26 27 28 29 30 26 C 0.000000 27 C 1.385895 0.000000 28 C 2.411703 1.401667 0.000000 29 C 2.789699 2.426949 1.401896 0.000000 30 C 2.415934 2.790111 2.411873 1.385546 0.000000 31 C 3.718518 2.451850 1.430186 2.454358 3.720055 32 H 12.515254 13.763068 13.980742 12.975575 11.648226 33 H 9.545236 10.896494 11.455199 10.759528 9.389781 34 H 8.978233 10.257230 10.628495 9.790897 8.444392 35 H 11.174713 12.193848 12.095780 10.950574 9.809912 36 H 6.257019 7.325622 7.312202 6.215761 4.918792 37 H 2.893519 4.226966 5.273965 5.305909 4.314458 38 H 1.085015 2.130513 3.387567 3.874584 3.406617 39 H 2.148883 1.084592 2.156980 3.408654 3.874684 40 H 3.874402 3.408628 2.157115 1.084721 2.148617 41 H 3.394228 3.874276 3.398953 2.148403 1.084248 42 H 8.325352 9.473790 9.586223 8.567259 7.282770 43 H 7.728978 8.978576 9.340532 8.530691 7.206849 31 32 33 34 35 31 C 0.000000 32 H 15.339114 0.000000 33 H 12.874095 4.162562 0.000000 34 H 12.014981 5.202380 3.817740 0.000000 35 H 13.298957 6.172637 7.344437 4.269901 0.000000 36 H 8.628118 6.802758 5.447570 4.514748 5.834199 37 H 6.606708 10.723842 7.262519 7.003437 10.078553 38 H 4.580476 12.516836 9.274119 8.900466 11.464357 39 H 2.671518 14.649852 11.615737 11.076961 13.166916 40 H 2.675265 13.315708 11.387920 10.301455 11.060735 41 H 4.599816 10.896853 8.956877 7.881891 8.939535 42 H 10.908068 4.578335 3.837966 4.515068 6.150795 43 H 10.714430 5.130621 2.775523 4.496867 7.253392 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.614851 2.225980 0.000000 39 H 8.328398 4.673018 2.454502 0.000000 40 H 6.536449 6.330400 4.959250 4.302667 0.000000 41 H 4.104711 4.793546 4.299262 4.958861 2.482767 42 H 2.689391 7.105518 8.495061 10.405758 8.905299 43 H 3.324150 6.078100 7.686424 9.799488 9.063564 41 42 43 41 H 0.000000 42 H 6.543814 0.000000 43 H 6.694184 1.783111 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158307 0.0582832 0.0551679 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2312036932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000776 -0.000485 0.000303 Rot= 1.000000 0.000009 -0.000002 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1788 1296. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2841 1272. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066011 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 0.000001703 -0.000000696 -0.000006998 2 9 -0.000002047 0.000002036 0.000002881 3 9 0.000001799 0.000006007 0.000005327 4 8 0.000009805 0.000011114 -0.000008915 5 1 -0.000009953 -0.000001171 0.000004032 6 7 0.000004811 0.000003592 0.000004281 7 7 0.000002079 0.000000665 0.000003793 8 7 -0.000000669 0.000007126 0.000002515 9 7 -0.000004458 -0.000001906 0.000002153 10 7 0.000000650 -0.000000862 -0.000001582 11 6 -0.000006845 -0.000008593 -0.000002039 12 6 -0.000002343 -0.000001439 -0.000005974 13 6 0.000005134 0.000004395 -0.000005332 14 6 0.000003659 -0.000020535 0.000006996 15 6 -0.000004832 0.000015327 -0.000009463 16 6 -0.000003322 -0.000007619 0.000005757 17 6 0.000001449 0.000000720 -0.000001442 18 6 -0.000000927 -0.000001551 0.000000105 19 6 -0.000000363 0.000000032 -0.000000411 20 6 -0.000004511 -0.000007414 -0.000004160 21 6 -0.000002142 0.000008528 0.000004493 22 6 0.000001394 -0.000001235 -0.000002613 23 6 0.000000713 -0.000000313 0.000011527 24 6 0.000001001 -0.000000896 -0.000008011 25 6 0.000001488 -0.000003457 0.000000332 26 6 -0.000002493 0.000002581 0.000006021 27 6 0.000002921 -0.000004003 -0.000005847 28 6 -0.000001560 0.000003693 0.000003958 29 6 0.000001867 -0.000004783 -0.000003596 30 6 0.000001370 0.000006186 0.000004068 31 6 0.000002556 -0.000001008 0.000001024 32 1 -0.000000913 0.000000733 0.000000385 33 1 0.000000177 -0.000000778 -0.000003391 34 1 0.000002278 -0.000000108 -0.000000533 35 1 0.000000036 0.000000956 -0.000000421 36 1 0.000000471 -0.000002028 -0.000001027 37 1 0.000001770 0.000000938 0.000000076 38 1 -0.000000226 -0.000000509 -0.000000122 39 1 0.000000862 -0.000000555 0.000000945 40 1 0.000000385 0.000000622 0.000000562 41 1 0.000000192 -0.000001007 0.000000506 42 1 -0.000001732 -0.000001267 0.000000261 43 1 -0.000001233 -0.000001518 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020535 RMS 0.000004490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010854 RMS 0.000002271 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.43D-08 DEPred=-1.16D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.86D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00244 0.00859 0.00931 0.01177 Eigenvalues --- 0.01249 0.01492 0.01550 0.01700 0.01768 Eigenvalues --- 0.01786 0.01826 0.01994 0.02027 0.02060 Eigenvalues --- 0.02063 0.02089 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02185 0.02199 0.02206 0.02231 Eigenvalues --- 0.02265 0.02277 0.02312 0.02353 0.02427 Eigenvalues --- 0.02497 0.02512 0.02522 0.03404 0.04454 Eigenvalues --- 0.05501 0.06259 0.06663 0.06995 0.07635 Eigenvalues --- 0.07942 0.08176 0.09550 0.12761 0.13491 Eigenvalues --- 0.15618 0.15957 0.15978 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16012 0.16048 0.16152 Eigenvalues --- 0.16560 0.17430 0.20350 0.22035 0.22199 Eigenvalues --- 0.22781 0.23055 0.23527 0.23609 0.23740 Eigenvalues --- 0.23871 0.24068 0.24494 0.24942 0.24960 Eigenvalues --- 0.25003 0.25020 0.25355 0.25639 0.25859 Eigenvalues --- 0.27577 0.27868 0.30303 0.33271 0.34253 Eigenvalues --- 0.34492 0.34765 0.34948 0.35214 0.35310 Eigenvalues --- 0.35357 0.35374 0.35456 0.35510 0.35683 Eigenvalues --- 0.35831 0.35857 0.36246 0.37060 0.38829 Eigenvalues --- 0.40101 0.40883 0.41256 0.41681 0.42355 Eigenvalues --- 0.43545 0.43699 0.44500 0.45387 0.45835 Eigenvalues --- 0.46388 0.46587 0.46798 0.47367 0.48516 Eigenvalues --- 0.49353 0.50103 0.51582 0.52129 0.53314 Eigenvalues --- 0.53784 0.54058 0.54762 0.56111 0.57445 Eigenvalues --- 0.60522 0.68522 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.07710092D-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: 1.74206 -0.74206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053873 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35703 0.00000 -0.00004 0.00001 -0.00003 3.35700 R2 3.20473 0.00001 -0.00001 0.00002 0.00001 3.20474 R3 2.53742 -0.00000 0.00001 -0.00000 0.00001 2.53743 R4 2.57555 0.00001 -0.00004 0.00001 -0.00003 2.57552 R5 1.82653 0.00001 0.00001 0.00001 0.00002 1.82655 R6 2.66577 -0.00001 -0.00005 -0.00001 -0.00006 2.66571 R7 2.56918 -0.00001 -0.00000 -0.00001 -0.00001 2.56917 R8 2.49172 -0.00001 0.00001 -0.00000 0.00001 2.49173 R9 2.55512 -0.00000 -0.00001 0.00000 -0.00001 2.55512 R10 2.49540 0.00000 0.00000 0.00000 0.00001 2.49541 R11 2.54937 0.00001 -0.00001 0.00001 -0.00001 2.54937 R12 2.72178 -0.00000 0.00001 -0.00000 0.00001 2.72179 R13 2.52993 0.00000 -0.00001 0.00000 -0.00000 2.52993 R14 2.53983 -0.00000 0.00001 -0.00000 0.00001 2.53984 R15 2.19675 -0.00000 -0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 0.00000 2.04149 R18 2.92549 0.00000 -0.00001 0.00001 0.00000 2.92549 R19 2.05659 -0.00000 0.00001 -0.00001 -0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96743 0.00001 0.00006 0.00002 0.00008 2.96752 R22 2.78907 0.00001 -0.00004 0.00001 -0.00003 2.78905 R23 2.64296 -0.00000 0.00001 -0.00000 0.00000 2.64296 R24 2.63793 -0.00000 -0.00000 -0.00001 -0.00001 2.63792 R25 2.62285 0.00000 -0.00001 0.00000 -0.00000 2.62284 R26 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 R27 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 -0.00002 0.00000 -0.00001 2.59638 R29 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00001 -0.00000 0.00000 2.57811 R31 2.61938 0.00000 0.00001 0.00000 0.00002 2.61940 R32 2.05009 -0.00000 0.00001 -0.00001 0.00000 2.05009 R33 2.63968 -0.00000 -0.00000 -0.00000 -0.00001 2.63967 R34 2.04331 -0.00000 0.00001 -0.00000 0.00000 2.04331 R35 2.78149 0.00000 -0.00001 0.00001 0.00000 2.78149 R36 2.64865 0.00000 0.00000 0.00000 0.00000 2.64865 R37 2.64944 0.00000 -0.00001 0.00001 -0.00000 2.64944 R38 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R39 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R40 2.64877 0.00000 -0.00001 0.00000 -0.00000 2.64876 R41 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R42 2.64920 0.00000 -0.00001 0.00000 -0.00001 2.64919 R43 2.70266 -0.00000 0.00001 -0.00001 0.00001 2.70267 R44 2.61830 -0.00000 0.00001 -0.00000 0.00000 2.61831 R45 2.04982 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 A1 1.55365 0.00000 0.00001 0.00000 0.00001 1.55366 A2 1.89724 -0.00000 0.00003 -0.00001 0.00001 1.89725 A3 1.78677 -0.00000 -0.00001 0.00001 -0.00000 1.78677 A4 1.78407 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0.00001 0.07872 D59 -3.13911 0.00000 -0.00003 0.00002 -0.00001 -3.13912 D60 -0.06453 0.00000 -0.00004 -0.00001 -0.00005 -0.06458 D61 0.07396 0.00000 -0.00004 0.00006 0.00001 0.07398 D62 -3.13465 0.00000 -0.00006 0.00003 -0.00003 -3.13468 D63 -3.11205 -0.00000 0.00006 -0.00008 -0.00002 -3.11208 D64 0.10320 -0.00000 0.00009 -0.00005 0.00003 0.10323 D65 0.09738 -0.00000 0.00007 -0.00006 0.00002 0.09740 D66 -2.97056 -0.00000 0.00010 -0.00003 0.00007 -2.97049 D67 -0.04221 0.00000 -0.00002 0.00005 0.00003 -0.04218 D68 3.02225 0.00000 -0.00005 0.00002 -0.00003 3.02222 D69 3.04867 0.00000 -0.00009 0.00010 0.00002 3.04869 D70 -0.04535 0.00000 -0.00006 0.00002 -0.00004 -0.04539 D71 0.07850 0.00000 0.00009 0.00002 0.00011 0.07861 D72 -3.11788 0.00000 0.00012 0.00003 0.00015 -3.11773 D73 -3.07663 0.00000 0.00001 0.00002 0.00003 -3.07660 D74 0.01017 0.00000 0.00004 0.00003 0.00007 0.01024 D75 0.00893 -0.00000 0.00002 -0.00008 -0.00005 0.00887 D76 3.13794 -0.00000 0.00004 -0.00004 0.00001 3.13794 D77 -3.12113 -0.00000 -0.00008 -0.00003 -0.00012 -3.12125 D78 0.00788 -0.00000 -0.00006 0.00001 -0.00006 0.00782 D79 -3.05413 -0.00000 -0.00054 -0.00015 -0.00070 -3.05483 D80 0.08667 -0.00000 -0.00053 -0.00016 -0.00069 0.08598 D81 0.10065 -0.00000 -0.00056 -0.00020 -0.00076 0.09989 D82 -3.04173 -0.00000 -0.00055 -0.00020 -0.00075 -3.04248 D83 -3.13849 -0.00000 -0.00001 -0.00001 -0.00002 -3.13850 D84 0.01123 -0.00000 -0.00006 -0.00002 -0.00008 0.01115 D85 0.00390 -0.00000 -0.00003 0.00000 -0.00003 0.00387 D86 -3.12958 -0.00000 -0.00008 -0.00001 -0.00009 -3.12967 D87 3.13879 0.00000 0.00001 0.00000 0.00002 3.13881 D88 -0.00192 0.00000 0.00001 0.00001 0.00002 -0.00190 D89 -0.00357 0.00000 0.00003 -0.00000 0.00003 -0.00355 D90 3.13891 0.00000 0.00003 -0.00000 0.00003 3.13893 D91 -0.00144 0.00000 0.00001 0.00000 0.00001 -0.00143 D92 -3.14017 -0.00000 -0.00001 -0.00000 -0.00001 -3.14018 D93 3.13219 0.00000 0.00006 0.00001 0.00007 3.13226 D94 -0.00654 0.00000 0.00004 0.00001 0.00005 -0.00649 D95 -0.00139 0.00000 0.00001 -0.00000 0.00001 -0.00138 D96 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13736 0.00000 0.00003 0.00000 0.00003 3.13739 D98 -0.00282 0.00000 0.00002 0.00000 0.00002 -0.00280 D99 0.00171 -0.00000 -0.00001 0.00000 -0.00001 0.00170 D100 -3.14068 -0.00000 -0.00001 0.00000 -0.00001 -3.14069 D101 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D102 -0.00051 -0.00000 0.00000 0.00000 0.00000 -0.00050 D103 0.00080 -0.00000 -0.00001 -0.00000 -0.00001 0.00079 D104 3.14149 -0.00000 -0.00001 -0.00000 -0.00001 3.14148 D105 -3.13999 -0.00000 -0.00001 -0.00000 -0.00001 -3.14000 D106 0.00070 -0.00000 -0.00001 -0.00000 -0.00001 0.00069 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003192 0.000006 NO RMS Displacement 0.000539 0.000004 NO Predicted change in Energy=-6.932520D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182872 5.341893 7.723502 2 9 0 -0.329003 7.424810 1.449898 3 9 0 2.959145 10.173242 4.813450 4 8 0 2.718812 5.928542 5.038458 5 1 0 1.768376 5.754609 5.012544 6 7 0 5.160538 6.084261 1.612673 7 7 0 4.922421 8.145746 2.518950 8 7 0 4.749727 7.188968 3.458606 9 7 0 1.884567 7.712885 8.753858 10 7 0 -0.102326 9.171941 15.948226 11 6 0 5.165670 7.432113 1.434829 12 6 0 4.891050 5.969909 2.898334 13 6 0 4.419682 7.538955 4.816203 14 6 0 2.921311 7.320965 5.138677 15 6 0 2.018933 8.108443 4.123016 16 6 0 1.206921 7.408538 3.224774 17 6 0 0.446689 8.113827 2.302268 18 6 0 0.412831 9.512387 2.297005 19 6 0 1.252835 10.167132 3.165006 20 6 0 2.059529 9.501363 4.040931 21 6 0 2.570595 7.837682 6.475943 22 6 0 2.206087 7.113926 7.600513 23 6 0 1.740964 5.489991 9.354078 24 6 0 1.633203 6.829534 9.735140 25 6 0 1.263875 7.309586 11.076648 26 6 0 1.093555 6.429259 12.153918 27 6 0 0.741999 6.903968 13.407619 28 6 0 0.555507 8.279117 13.604723 29 6 0 0.726710 9.168401 12.534597 30 6 0 1.077879 8.683496 11.285080 31 6 0 0.192711 8.772392 14.897202 32 1 0 5.360202 7.902732 0.480762 33 1 0 4.788609 5.053324 3.460869 34 1 0 1.200083 6.326195 3.177457 35 1 0 -0.314858 10.021727 1.667471 36 1 0 2.583562 8.914373 6.608188 37 1 0 1.570828 4.608322 9.956460 38 1 0 1.241689 5.362192 12.024758 39 1 0 0.612924 6.217895 14.237671 40 1 0 0.582702 10.232292 12.689571 41 1 0 1.212594 9.362922 10.450918 42 1 0 4.680451 8.586194 4.956527 43 1 0 5.002552 6.919948 5.503679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071504 0.000000 3 F 5.693236 5.447868 0.000000 4 O 2.800152 4.940217 4.257448 0.000000 5 H 2.773344 4.458813 4.580598 0.966567 0.000000 6 N 6.838117 5.653196 5.640112 4.209784 4.813996 7 N 6.515679 5.407409 3.637296 4.014947 4.677985 8 N 5.309404 5.466628 3.734659 2.865174 3.655210 9 N 2.602349 7.637454 4.768112 4.205239 4.224425 10 N 9.356147 14.604977 11.591309 11.726103 11.608912 11 C 7.267290 5.494698 4.878280 4.608034 5.211110 12 C 5.568742 5.609247 5.006789 3.049666 3.777213 13 C 4.275837 5.821945 3.012083 2.352825 3.201853 14 C 3.338164 4.917561 2.871008 1.410634 1.949009 15 C 4.543586 3.622942 2.371517 2.465731 2.528749 16 C 5.045994 2.347234 3.638374 2.786691 2.499366 17 C 6.331487 1.342750 4.106050 4.174295 3.828624 18 C 7.069154 2.371895 3.640458 5.067253 4.830377 19 C 6.702820 3.600573 2.372530 4.860509 4.811396 20 C 5.556774 4.090306 1.362907 3.767594 3.881619 21 C 2.817037 5.817151 2.893042 2.394399 2.669135 22 C 1.776448 6.659834 4.206450 2.869172 2.955828 23 C 1.695875 8.396686 6.635820 4.446694 4.349677 24 C 2.561621 8.535211 6.096026 4.903994 4.845271 25 C 3.994992 9.758322 7.092398 6.362693 6.280592 26 C 4.690157 10.843931 8.448687 7.315870 7.204843 27 C 6.068392 12.016879 9.458521 8.654600 8.535324 28 C 6.772324 12.216872 9.308688 9.142537 9.037131 29 C 6.317374 11.270545 8.099975 8.405787 8.325883 30 C 5.007211 10.014709 6.902210 7.021590 6.957002 31 C 8.197014 13.524723 10.549768 10.567096 10.454482 32 H 8.313278 5.790914 5.449080 5.625562 6.168686 33 H 5.004315 5.988147 5.602675 2.745697 3.467175 34 H 4.754078 2.555291 4.535476 2.434747 2.004299 35 H 8.050777 2.606053 4.543042 6.109080 5.808414 36 H 3.763921 6.108173 2.224162 3.376023 3.632453 37 H 2.428750 9.159888 7.703655 5.219923 5.078908 38 H 4.403072 10.888027 8.837354 7.163172 7.042907 39 H 6.757701 12.879091 10.486442 9.441611 9.308742 40 H 7.151112 11.620818 8.227044 9.034643 8.966171 41 H 4.954687 9.335478 5.957189 6.584708 6.550170 42 H 4.941613 6.224137 2.345653 3.304217 4.062165 43 H 3.920263 6.716658 3.903312 2.532743 3.472625 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190117 1.352109 0.000000 9 N 8.023773 6.949100 6.043453 0.000000 10 N 15.580103 14.375208 13.544933 7.604967 0.000000 11 C 1.359544 1.320515 2.080337 8.025749 15.537615 12 C 1.318569 2.208887 1.349067 6.809117 14.334801 13 C 3.595499 2.428644 1.440309 4.686383 12.125887 14 C 4.356177 3.398187 2.486598 3.781266 11.376065 15 C 4.502090 3.317328 2.957044 4.649647 12.060944 16 C 4.470310 3.853129 3.557297 5.578763 12.911621 17 C 5.178325 4.481088 4.550672 6.622028 13.697926 18 C 5.895853 4.717348 5.055320 6.862591 13.665179 19 C 5.860863 4.239016 4.602599 6.136585 12.893315 20 C 5.214335 3.514296 3.594919 5.043902 12.106437 21 C 5.782187 4.613434 3.778064 2.382248 9.932216 22 C 6.755977 5.853665 4.861186 1.338779 8.902163 23 C 8.483867 7.993351 6.833430 2.306977 7.774141 24 C 8.886619 8.038953 7.016893 1.344026 6.863044 25 C 10.307872 9.344427 8.378561 2.437881 5.391396 26 C 11.303860 10.509003 9.463256 3.719383 4.832102 27 C 12.622050 11.729494 10.729677 4.859763 3.508743 28 C 13.031998 11.915623 11.032842 5.061414 2.592660 29 C 12.184383 10.907016 10.123065 4.213449 3.512859 30 C 10.815711 9.587216 8.773243 2.828413 4.834914 31 C 14.435514 13.265895 12.414311 6.459537 1.162471 32 H 2.151260 2.098790 3.122449 8.975533 16.452736 33 H 2.148720 3.235459 2.136000 6.597154 14.029196 34 H 4.265242 4.195259 3.663796 5.786854 13.148654 35 H 6.744376 5.627914 6.073114 7.770785 14.307595 36 H 6.293291 4.773145 4.193943 2.556574 9.721967 37 H 9.202348 8.891743 7.680315 3.344098 7.715395 38 H 11.148555 10.566756 9.435169 4.078951 5.631533 39 H 13.419733 12.633954 11.586387 5.824455 3.487688 40 H 12.683077 11.252927 10.575285 4.850991 3.494630 41 H 10.220101 8.840840 8.132024 2.460526 5.655606 42 H 4.203750 2.488840 2.049587 4.795764 12.001479 43 H 3.982871 3.227631 2.078128 4.573209 11.841445 11 12 13 14 15 11 C 0.000000 12 C 2.086936 0.000000 13 C 3.464333 2.522363 0.000000 14 C 4.332204 3.274807 1.548104 0.000000 15 C 4.193533 3.784473 2.562893 1.570342 0.000000 16 C 4.344669 3.968504 3.587685 2.570958 1.398595 17 C 4.846232 4.970315 4.736561 3.846764 2.405639 18 C 5.259312 5.741533 5.127928 4.378344 2.808013 19 C 5.077806 5.560972 4.434263 3.844458 2.396433 20 C 4.552107 4.668427 3.165820 2.588794 1.395928 21 C 5.684340 4.655360 2.502618 1.475899 2.431853 22 C 6.846607 5.534284 3.582322 2.571973 3.621750 23 C 8.843921 7.199305 5.653856 4.745028 5.856412 24 C 9.040829 7.621971 5.697691 4.798770 5.768911 25 C 10.402100 9.046323 7.014620 6.164959 7.039978 26 C 11.510287 10.014880 8.132442 7.304070 8.256596 27 C 12.774799 11.337203 9.367015 8.561465 9.449083 28 C 13.041370 11.779480 9.629007 8.842456 9.595494 29 C 12.079897 10.974045 8.710152 7.932776 8.576016 30 C 10.737944 9.604236 7.370481 6.559955 7.246477 31 C 14.413957 13.187158 11.000690 10.236245 10.948014 32 H 1.081465 3.130584 4.451175 5.289878 4.946959 33 H 3.147325 1.080310 2.855066 3.382903 4.176517 34 H 4.470535 3.718614 3.810787 2.792593 2.177385 35 H 6.066004 6.710718 6.204396 5.460419 3.890621 36 H 5.968921 5.268528 2.911069 2.193739 2.672903 37 H 9.670309 7.918014 6.567101 5.691508 6.817676 38 H 11.481672 9.847781 8.173200 7.353641 8.401401 39 H 13.642382 12.122064 10.246983 9.451831 10.385436 40 H 12.470518 11.515126 9.163319 8.423831 8.942000 41 H 10.032183 9.060084 6.735153 5.942156 6.501250 42 H 3.737606 3.335485 1.088302 2.174525 2.829605 43 H 4.104200 2.775398 1.093403 2.150722 3.495816 16 17 18 19 20 16 C 0.000000 17 C 1.387949 0.000000 18 C 2.432595 1.398979 0.000000 19 C 2.759623 2.368596 1.373944 0.000000 20 C 2.402701 2.747627 2.398544 1.364276 0.000000 21 C 3.551601 4.691139 4.992404 4.257362 2.993043 22 C 4.498024 5.671567 6.090613 5.468498 4.288585 23 C 6.444718 7.634637 8.230789 7.772936 6.664992 24 C 6.549948 7.635758 8.000803 7.379085 6.304319 25 C 7.852704 8.848973 9.091685 8.411883 7.412035 26 C 8.983399 10.015548 10.350256 9.736406 8.728774 27 C 10.205933 11.174962 11.417440 10.761984 9.809036 28 C 10.436742 11.304187 11.375666 10.631959 9.758180 29 C 9.486861 10.290339 10.248177 9.437347 8.604048 30 C 8.161538 9.022961 9.050681 8.256354 7.355966 31 C 11.795520 12.614697 12.623827 11.862276 11.039702 32 H 5.002357 5.244526 5.510555 5.403993 5.111249 33 H 4.293165 5.437031 6.354940 6.224168 5.250658 34 H 1.083398 2.128188 3.398055 3.841319 3.400872 35 H 3.401435 2.150117 1.088702 2.172881 3.397323 36 H 3.950971 4.873196 4.863742 3.898172 2.685140 37 H 7.299947 8.493462 9.168318 8.782103 7.692474 38 H 9.034847 10.135597 10.608501 10.078828 9.030122 39 H 11.092987 12.086192 12.388430 11.773269 10.809595 40 H 9.896748 10.602003 10.418855 9.548334 8.804218 41 H 7.485774 8.279332 8.194404 7.330272 6.467179 42 H 4.056014 5.019258 5.113068 4.178213 2.923197 43 H 4.454092 5.694757 6.170011 5.483974 4.179081 21 22 23 24 25 21 C 0.000000 22 C 1.386127 0.000000 23 C 3.805733 2.434850 0.000000 24 C 3.537998 2.228387 1.396853 0.000000 25 C 4.811745 3.606877 2.550645 1.471903 0.000000 26 C 6.033632 4.737088 3.023321 2.510364 1.401605 27 C 7.229365 5.992505 4.407772 3.779800 2.422871 28 C 7.421250 6.335031 5.220395 4.270409 2.798739 29 C 6.471323 5.545684 4.967405 3.758855 2.422675 30 C 5.106017 4.160822 3.790374 2.479491 1.402023 31 C 8.800320 7.748927 6.625517 5.700579 4.228927 32 H 6.612739 7.826973 9.882101 10.034230 11.375610 33 H 4.665073 5.296428 6.648964 7.244168 8.689911 34 H 3.878519 4.603910 6.256392 6.591218 7.960424 35 H 6.018080 7.071877 9.156799 8.892261 9.918705 36 H 1.084860 2.090169 4.469483 3.876540 4.927885 37 H 4.852041 3.497441 1.081272 2.233082 2.940386 38 H 6.219598 4.855161 2.719953 2.747495 2.166045 39 H 8.167044 6.884251 5.064761 4.657023 3.406992 40 H 6.949465 6.185314 5.912404 4.627200 3.407012 41 H 4.468887 3.764282 4.059782 2.665953 2.147174 42 H 2.705621 3.909055 6.129071 5.933525 7.124507 43 H 2.775238 3.500651 5.244835 5.409801 6.722165 26 27 28 29 30 26 C 0.000000 27 C 1.385895 0.000000 28 C 2.411701 1.401665 0.000000 29 C 2.789693 2.426944 1.401893 0.000000 30 C 2.415928 2.790109 2.411874 1.385548 0.000000 31 C 3.718521 2.451853 1.430190 2.454359 3.720060 32 H 12.515509 13.763318 13.980883 12.975596 11.648226 33 H 9.545455 10.896685 11.455246 10.759434 9.389672 34 H 8.977685 10.256699 10.628136 9.790725 8.444250 35 H 11.173855 12.192966 12.095131 10.950226 9.809637 36 H 6.257079 7.325663 7.312186 6.215686 4.918710 37 H 2.893514 4.226990 5.274034 5.306000 4.314542 38 H 1.085016 2.130508 3.387564 3.874579 3.406614 39 H 2.148885 1.084594 2.156979 3.408649 3.874683 40 H 3.874397 3.408623 2.157113 1.084722 2.148619 41 H 3.394224 3.874273 3.398953 2.148404 1.084248 42 H 8.325901 9.474293 9.586488 8.567274 7.282759 43 H 7.729600 8.979133 9.340795 8.530661 7.206785 31 32 33 34 35 31 C 0.000000 32 H 15.339263 0.000000 33 H 12.874139 4.162557 0.000000 34 H 12.014621 5.202328 3.818121 0.000000 35 H 13.298280 6.172903 7.344841 4.269901 0.000000 36 H 8.628099 6.802830 5.447527 4.514709 5.834188 37 H 6.606785 10.723867 7.262564 7.003101 10.078100 38 H 4.580475 12.517201 9.274493 8.899763 11.463311 39 H 2.671519 14.650183 11.616024 11.076318 13.165859 40 H 2.675264 13.315644 11.387726 10.301412 11.060590 41 H 4.599818 10.896734 8.956634 7.881948 8.939579 42 H 10.908323 4.578389 3.837950 4.515047 6.150752 43 H 10.714681 5.130640 2.775451 4.496957 7.253438 36 37 38 39 40 36 H 0.000000 37 H 5.547849 0.000000 38 H 6.614972 2.225873 0.000000 39 H 8.328471 4.673015 2.454497 0.000000 40 H 6.536327 6.330508 4.959246 4.302663 0.000000 41 H 4.104549 4.793646 4.299263 4.958861 2.482768 42 H 2.689355 7.105811 8.495832 10.406404 8.905120 43 H 3.324031 6.078454 7.687338 9.800221 9.063318 41 42 43 41 H 0.000000 42 H 6.543521 0.000000 43 H 6.693809 1.783115 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158145 0.0582842 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2302826812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000589 -0.000338 0.000193 Rot= 1.000000 0.000006 -0.000002 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2037 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2777 91. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066012 A.U. after 7 cycles NFock= 7 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 0.000004976 -0.000006933 -0.000004688 2 9 0.000000280 0.000003174 0.000004490 3 9 0.000007954 0.000008576 0.000007774 4 8 0.000000447 -0.000004205 -0.000006959 5 1 -0.000000883 0.000000543 0.000003309 6 7 -0.000007030 0.000000463 0.000008608 7 7 -0.000002284 0.000004126 -0.000000656 8 7 -0.000006692 0.000005479 0.000004990 9 7 -0.000002762 -0.000002534 0.000002907 10 7 -0.000000868 -0.000000687 0.000000049 11 6 0.000003235 -0.000003134 0.000001835 12 6 0.000006817 -0.000006534 -0.000010026 13 6 0.000006735 0.000000310 -0.000005457 14 6 0.000003418 -0.000000168 -0.000005029 15 6 -0.000000117 0.000006334 -0.000001706 16 6 -0.000001301 -0.000004835 0.000003981 17 6 -0.000003534 -0.000002611 -0.000003627 18 6 -0.000002790 -0.000001613 0.000000531 19 6 0.000004885 0.000005498 0.000000333 20 6 -0.000015828 -0.000011711 -0.000009186 21 6 -0.000004087 0.000008215 0.000011318 22 6 -0.000001243 0.000004605 -0.000003470 23 6 -0.000002166 -0.000000794 0.000009507 24 6 0.000003930 0.000001479 -0.000009751 25 6 0.000001674 -0.000005696 0.000001128 26 6 -0.000001996 0.000001506 0.000005184 27 6 0.000002841 -0.000006077 -0.000005272 28 6 -0.000003108 0.000004726 0.000006930 29 6 0.000002078 -0.000003380 -0.000006146 30 6 0.000000496 0.000008269 0.000005123 31 6 0.000005615 -0.000001706 -0.000002833 32 1 -0.000001487 0.000001034 0.000001483 33 1 0.000000092 0.000000272 -0.000003174 34 1 0.000002737 0.000000436 -0.000001065 35 1 0.000000809 0.000000336 -0.000000735 36 1 0.000000078 -0.000002170 -0.000001613 37 1 0.000001257 0.000001875 -0.000000046 38 1 -0.000000263 0.000000433 0.000000396 39 1 0.000001029 -0.000000227 -0.000000117 40 1 0.000000530 -0.000000008 0.000000272 41 1 0.000000159 -0.000001240 0.000000979 42 1 -0.000002062 -0.000001302 0.000001013 43 1 -0.000001574 -0.000000128 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015828 RMS 0.000004464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014155 RMS 0.000002315 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -8.91D-09 DEPred=-6.93D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.64D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00130 0.00266 0.00608 0.00938 0.01178 Eigenvalues --- 0.01301 0.01500 0.01564 0.01709 0.01780 Eigenvalues --- 0.01790 0.01829 0.02012 0.02055 0.02063 Eigenvalues --- 0.02065 0.02081 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02185 0.02199 0.02206 0.02219 Eigenvalues --- 0.02263 0.02281 0.02309 0.02353 0.02429 Eigenvalues --- 0.02494 0.02508 0.02689 0.03421 0.04498 Eigenvalues --- 0.05504 0.06351 0.06669 0.07251 0.07731 Eigenvalues --- 0.08077 0.08205 0.09571 0.12785 0.13977 Eigenvalues --- 0.15669 0.15934 0.15971 0.15984 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16074 0.16113 Eigenvalues --- 0.16653 0.17445 0.20438 0.22044 0.22369 Eigenvalues --- 0.22936 0.23220 0.23520 0.23623 0.23815 Eigenvalues --- 0.23914 0.24025 0.24765 0.24931 0.24956 Eigenvalues --- 0.25024 0.25065 0.25291 0.25724 0.25855 Eigenvalues --- 0.27741 0.28104 0.30407 0.33344 0.34235 Eigenvalues --- 0.34536 0.34628 0.34951 0.35208 0.35317 Eigenvalues --- 0.35357 0.35383 0.35463 0.35519 0.35664 Eigenvalues --- 0.35835 0.35869 0.36306 0.37076 0.38644 Eigenvalues --- 0.40318 0.41015 0.41583 0.41965 0.42357 Eigenvalues --- 0.43697 0.44016 0.44480 0.45392 0.46014 Eigenvalues --- 0.46444 0.46597 0.46684 0.47655 0.48567 Eigenvalues --- 0.49669 0.50248 0.51568 0.52126 0.53243 Eigenvalues --- 0.53546 0.54112 0.55224 0.56467 0.59842 Eigenvalues --- 0.61275 0.70709 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.21079097D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.13572 -1.13572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066877 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35700 0.00001 -0.00004 0.00002 -0.00002 3.35698 R2 3.20474 0.00001 0.00001 0.00001 0.00002 3.20476 R3 2.53743 -0.00000 0.00001 -0.00000 0.00000 2.53743 R4 2.57552 0.00001 -0.00003 0.00002 -0.00001 2.57551 R5 1.82655 0.00000 0.00002 -0.00000 0.00002 1.82656 R6 2.66571 0.00000 -0.00007 0.00001 -0.00006 2.66565 R7 2.56917 -0.00000 -0.00001 0.00000 -0.00001 2.56916 R8 2.49173 -0.00001 0.00001 -0.00001 0.00000 2.49174 R9 2.55512 -0.00000 -0.00001 0.00000 -0.00001 2.55511 R10 2.49541 -0.00000 0.00001 -0.00000 0.00001 2.49542 R11 2.54937 0.00001 -0.00001 0.00001 -0.00000 2.54937 R12 2.72179 -0.00001 0.00001 -0.00001 0.00000 2.72179 R13 2.52993 -0.00000 -0.00000 -0.00000 -0.00000 2.52992 R14 2.53984 -0.00000 0.00001 -0.00001 0.00001 2.53985 R15 2.19675 0.00000 -0.00000 0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 0.00000 2.04368 R17 2.04149 -0.00000 0.00000 -0.00000 0.00000 2.04149 R18 2.92549 -0.00000 0.00001 -0.00001 -0.00000 2.92549 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 0.00000 2.06624 R21 2.96752 0.00000 0.00009 -0.00001 0.00008 2.96760 R22 2.78905 0.00001 -0.00003 0.00002 -0.00001 2.78903 R23 2.64296 -0.00000 0.00000 -0.00000 0.00000 2.64296 R24 2.63792 -0.00000 -0.00001 -0.00001 -0.00001 2.63791 R25 2.62284 0.00000 -0.00000 0.00000 -0.00000 2.62284 R26 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 R27 2.64369 0.00000 -0.00000 -0.00000 -0.00000 2.64369 R28 2.59638 0.00000 -0.00001 0.00001 -0.00001 2.59637 R29 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R30 2.57811 -0.00000 0.00000 -0.00000 0.00000 2.57811 R31 2.61940 -0.00000 0.00002 -0.00000 0.00002 2.61942 R32 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R33 2.63967 -0.00000 -0.00001 -0.00000 -0.00001 2.63966 R34 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R35 2.78149 0.00000 0.00001 0.00000 0.00001 2.78150 R36 2.64865 0.00000 0.00000 -0.00000 0.00000 2.64865 R37 2.64944 0.00000 -0.00000 0.00000 -0.00000 2.64944 R38 2.61896 -0.00001 -0.00000 -0.00000 -0.00000 2.61896 R39 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R40 2.64876 0.00000 -0.00000 0.00000 -0.00000 2.64876 R41 2.04958 -0.00000 0.00000 -0.00000 0.00000 2.04959 R42 2.64919 0.00000 -0.00001 0.00000 -0.00000 2.64919 R43 2.70267 -0.00000 0.00001 -0.00001 0.00000 2.70267 R44 2.61831 -0.00001 0.00001 -0.00000 0.00000 2.61831 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04893 -0.00000 0.00000 -0.00000 0.00000 2.04893 A1 1.55366 -0.00000 0.00001 -0.00000 0.00001 1.55366 A2 1.89725 -0.00000 0.00002 -0.00001 0.00001 1.89726 A3 1.78677 0.00000 -0.00000 0.00001 0.00000 1.78677 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 -0.00000 0.00001 0.00001 1.91499 A6 2.10873 -0.00000 0.00002 -0.00001 0.00001 2.10874 A7 2.25885 0.00000 -0.00002 0.00001 -0.00001 2.25884 A8 1.96043 0.00000 0.00001 0.00000 0.00001 1.96044 A9 2.01272 0.00000 -0.00000 -0.00000 -0.00000 2.01272 A10 2.15018 0.00000 -0.00000 0.00001 0.00000 2.15018 A11 2.12026 -0.00000 0.00000 -0.00001 -0.00000 2.12026 A12 1.92621 -0.00000 0.00000 -0.00001 -0.00001 1.92621 A13 2.21515 -0.00000 -0.00001 0.00000 -0.00001 2.21514 A14 2.14182 0.00000 0.00001 0.00001 0.00002 2.14184 A15 1.96483 -0.00000 0.00001 -0.00001 0.00001 1.96483 A16 1.87596 0.00000 0.00001 -0.00001 0.00000 1.87597 A17 1.91020 0.00000 -0.00003 0.00002 -0.00001 1.91019 A18 1.91830 -0.00000 0.00001 -0.00002 -0.00001 1.91829 A19 1.88101 -0.00000 -0.00000 0.00001 0.00001 1.88102 A20 1.91343 0.00000 0.00000 0.00000 0.00001 1.91344 A21 1.83707 -0.00000 0.00003 -0.00001 0.00002 1.83709 A22 1.94610 -0.00000 -0.00001 -0.00001 -0.00002 1.94608 A23 1.95610 0.00000 0.00004 0.00002 0.00006 1.95617 A24 1.92926 0.00000 -0.00002 -0.00000 -0.00003 1.92924 A25 1.94919 -0.00000 0.00003 -0.00001 0.00003 1.94922 A26 1.84825 -0.00000 -0.00007 0.00000 -0.00007 1.84818 A27 2.09216 -0.00001 -0.00004 -0.00000 -0.00004 2.09212 A28 2.11965 0.00001 0.00001 -0.00000 0.00001 2.11966 A29 2.06971 0.00000 0.00003 -0.00000 0.00003 2.06974 A30 2.08356 -0.00000 -0.00001 -0.00000 -0.00001 2.08355 A31 2.13136 -0.00000 0.00001 -0.00000 0.00000 2.13136 A32 2.06596 0.00000 0.00000 0.00001 0.00001 2.06596 A33 2.06870 0.00000 0.00000 0.00000 0.00001 2.06871 A34 2.09049 -0.00000 -0.00000 -0.00000 -0.00001 2.09049 A35 2.12205 0.00000 -0.00000 0.00000 -0.00000 2.12205 A36 2.04792 0.00000 -0.00001 0.00001 -0.00000 2.04792 A37 2.07836 0.00000 0.00001 -0.00000 0.00001 2.07837 A38 2.15437 -0.00000 -0.00000 -0.00000 -0.00000 2.15437 A39 2.13480 -0.00000 0.00004 -0.00001 0.00002 2.13482 A40 2.06892 0.00000 0.00003 -0.00001 0.00002 2.06894 A41 2.11023 -0.00000 0.00002 -0.00001 0.00001 2.11024 A42 2.10309 0.00000 -0.00005 0.00001 -0.00003 2.10305 A43 2.23291 -0.00000 0.00001 0.00001 0.00002 2.23292 A44 2.04326 -0.00000 0.00000 -0.00001 -0.00001 2.04325 A45 2.00695 0.00000 -0.00001 0.00000 -0.00001 2.00694 A46 1.96438 -0.00000 -0.00000 -0.00000 -0.00000 1.96437 A47 2.19008 0.00000 -0.00000 0.00001 0.00001 2.19009 A48 2.12761 -0.00000 0.00000 -0.00001 -0.00001 2.12760 A49 1.94566 -0.00000 -0.00001 -0.00000 -0.00001 1.94565 A50 2.10070 0.00000 -0.00002 0.00000 -0.00002 2.10068 A51 2.23677 -0.00000 0.00003 -0.00000 0.00002 2.23680 A52 2.00058 0.00000 -0.00001 0.00001 -0.00000 2.00058 A53 2.09209 -0.00000 -0.00001 -0.00000 -0.00002 2.09207 A54 2.19045 -0.00000 0.00002 -0.00000 0.00002 2.19047 A55 2.12487 0.00000 0.00001 0.00001 0.00001 2.12488 A56 2.08104 -0.00000 0.00000 -0.00000 -0.00000 2.08103 A57 2.07728 -0.00000 -0.00001 -0.00000 -0.00001 2.07727 A58 2.10711 0.00000 0.00001 0.00000 0.00001 2.10712 A59 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A60 2.07052 -0.00000 -0.00001 -0.00000 -0.00001 2.07051 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10114 -0.00000 0.00000 -0.00000 0.00000 2.10114 A63 2.09110 -0.00000 -0.00000 -0.00000 -0.00000 2.09109 A64 2.09296 -0.00000 -0.00000 -0.00000 -0.00001 2.09295 A65 2.09348 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09675 0.00000 0.00000 0.00000 0.00000 2.09675 A67 2.09134 0.00000 0.00000 0.00000 0.00001 2.09134 A68 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A69 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A70 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07511 -0.00000 -0.00000 -0.00000 -0.00000 2.07511 A72 2.10134 0.00000 -0.00000 0.00000 -0.00000 2.10134 A73 3.14033 -0.00000 0.00001 -0.00000 0.00001 3.14034 A74 3.14141 -0.00000 0.00004 -0.00006 -0.00002 3.14139 D1 -0.00480 0.00000 -0.00003 0.00012 0.00009 -0.00470 D2 3.08647 -0.00000 0.00001 0.00003 0.00004 3.08651 D3 -0.00216 -0.00000 0.00005 -0.00012 -0.00007 -0.00223 D4 3.12897 0.00000 0.00011 -0.00003 0.00009 3.12906 D5 -2.89920 -0.00000 -0.00005 -0.00007 -0.00012 -2.89932 D6 -0.80675 -0.00000 -0.00006 -0.00008 -0.00014 -0.80689 D7 1.26183 -0.00000 -0.00013 -0.00007 -0.00020 1.26163 D8 0.00290 -0.00000 0.00009 -0.00011 -0.00002 0.00288 D9 3.13742 -0.00000 0.00001 -0.00002 -0.00001 3.13741 D10 -0.00521 0.00000 -0.00008 0.00011 0.00004 -0.00517 D11 3.13543 0.00000 -0.00001 0.00002 0.00000 3.13543 D12 -0.00383 -0.00000 0.00001 0.00002 0.00002 -0.00381 D13 -3.11105 -0.00000 0.00005 -0.00002 0.00004 -3.11101 D14 0.00055 0.00000 -0.00006 0.00006 -0.00000 0.00055 D15 -3.13410 -0.00000 0.00002 -0.00003 -0.00001 -3.13410 D16 0.00602 -0.00000 0.00005 -0.00009 -0.00004 0.00598 D17 -3.13467 0.00000 -0.00001 0.00000 -0.00001 -3.13468 D18 3.10939 -0.00000 -0.00000 -0.00005 -0.00005 3.10934 D19 -0.03130 0.00000 -0.00006 0.00004 -0.00002 -0.03132 D20 1.78856 -0.00000 -0.00009 -0.00001 -0.00010 1.78846 D21 -0.32634 0.00000 -0.00011 0.00001 -0.00009 -0.32643 D22 -2.40324 -0.00000 -0.00010 0.00000 -0.00010 -2.40333 D23 -1.31113 -0.00000 -0.00003 -0.00006 -0.00008 -1.31122 D24 2.85715 0.00000 -0.00005 -0.00003 -0.00008 2.85707 D25 0.78025 -0.00000 -0.00004 -0.00004 -0.00008 0.78017 D26 0.01069 -0.00000 0.00000 -0.00009 -0.00009 0.01060 D27 -3.08263 0.00000 -0.00004 -0.00001 -0.00004 -3.08267 D28 -0.01266 -0.00000 0.00004 0.00000 0.00004 -0.01262 D29 3.14069 0.00000 -0.00003 0.00002 -0.00000 3.14068 D30 1.13636 -0.00000 -0.00018 0.00027 0.00009 1.13645 D31 -0.96720 0.00000 -0.00017 0.00028 0.00012 -0.96709 D32 -3.02018 0.00000 -0.00009 0.00029 0.00020 -3.01998 D33 -3.05627 -0.00000 -0.00016 0.00025 0.00009 -3.05618 D34 1.12335 0.00000 -0.00015 0.00026 0.00011 1.12346 D35 -0.92963 0.00000 -0.00007 0.00026 0.00020 -0.92943 D36 -0.97184 -0.00000 -0.00015 0.00025 0.00010 -0.97174 D37 -3.07540 0.00000 -0.00014 0.00026 0.00012 -3.07528 D38 1.15480 0.00000 -0.00006 0.00026 0.00020 1.15501 D39 -0.05607 0.00000 0.00009 -0.00002 0.00007 -0.05600 D40 -3.13494 0.00000 0.00004 0.00002 0.00006 -3.13488 D41 1.98107 -0.00000 0.00010 -0.00004 0.00007 1.98114 D42 -1.09780 -0.00000 0.00005 0.00001 0.00006 -1.09774 D43 -2.18809 -0.00000 0.00009 -0.00004 0.00004 -2.18805 D44 1.01622 0.00000 0.00004 -0.00000 0.00004 1.01626 D45 0.10851 0.00000 -0.00021 0.00012 -0.00008 0.10843 D46 -3.01921 0.00000 -0.00011 0.00009 -0.00002 -3.01924 D47 -1.94797 0.00000 -0.00030 0.00013 -0.00017 -1.94814 D48 1.20749 0.00000 -0.00020 0.00009 -0.00011 1.20738 D49 2.23413 0.00000 -0.00025 0.00013 -0.00011 2.23402 D50 -0.89359 0.00000 -0.00015 0.00009 -0.00005 -0.89365 D51 -3.10496 0.00000 -0.00001 0.00003 0.00002 -3.10494 D52 -0.03765 -0.00000 -0.00003 0.00001 -0.00002 -0.03768 D53 -0.02430 0.00000 0.00004 -0.00001 0.00003 -0.02427 D54 3.04300 -0.00000 0.00001 -0.00003 -0.00002 3.04299 D55 0.06319 -0.00000 -0.00001 -0.00001 -0.00002 0.06317 D56 -3.12481 -0.00000 0.00005 -0.00009 -0.00004 -3.12485 D57 -3.01647 -0.00000 -0.00005 0.00003 -0.00002 -3.01649 D58 0.07872 -0.00000 0.00001 -0.00005 -0.00004 0.07868 D59 -3.13912 0.00000 -0.00001 -0.00000 -0.00001 -3.13913 D60 -0.06458 0.00000 -0.00006 0.00005 -0.00001 -0.06459 D61 0.07398 0.00000 0.00002 0.00002 0.00004 0.07401 D62 -3.13468 0.00000 -0.00003 0.00007 0.00004 -3.13464 D63 -3.11208 -0.00000 -0.00003 0.00002 -0.00001 -3.11208 D64 0.10323 -0.00000 0.00004 -0.00002 0.00001 0.10324 D65 0.09740 -0.00000 0.00002 -0.00003 -0.00001 0.09739 D66 -2.97049 -0.00000 0.00008 -0.00008 0.00001 -2.97048 D67 -0.04218 -0.00000 0.00003 -0.00003 -0.00000 -0.04218 D68 3.02222 0.00000 -0.00003 0.00002 -0.00002 3.02220 D69 3.04869 0.00000 0.00002 -0.00001 0.00001 3.04869 D70 -0.04539 0.00000 -0.00005 0.00007 0.00003 -0.04536 D71 0.07861 0.00000 0.00013 0.00006 0.00019 0.07880 D72 -3.11773 0.00000 0.00017 -0.00004 0.00014 -3.11759 D73 -3.07660 0.00000 0.00003 0.00010 0.00013 -3.07647 D74 0.01024 0.00000 0.00008 0.00000 0.00008 0.01032 D75 0.00887 0.00000 -0.00006 0.00010 0.00003 0.00891 D76 3.13794 0.00000 0.00001 0.00007 0.00008 3.13802 D77 -3.12125 -0.00000 -0.00013 -0.00001 -0.00014 -3.12139 D78 0.00782 -0.00000 -0.00006 -0.00003 -0.00009 0.00773 D79 -3.05483 -0.00000 -0.00079 -0.00017 -0.00096 -3.05579 D80 0.08598 -0.00000 -0.00078 -0.00016 -0.00094 0.08504 D81 0.09989 -0.00000 -0.00086 -0.00014 -0.00101 0.09888 D82 -3.04248 -0.00000 -0.00085 -0.00014 -0.00099 -3.04347 D83 -3.13850 -0.00000 -0.00002 -0.00000 -0.00002 -3.13853 D84 0.01115 -0.00000 -0.00009 -0.00001 -0.00010 0.01104 D85 0.00387 -0.00000 -0.00003 -0.00001 -0.00004 0.00383 D86 -3.12967 -0.00000 -0.00010 -0.00002 -0.00012 -3.12978 D87 3.13881 0.00000 0.00002 0.00000 0.00002 3.13883 D88 -0.00190 -0.00000 0.00002 -0.00000 0.00002 -0.00188 D89 -0.00355 0.00000 0.00003 0.00001 0.00004 -0.00351 D90 3.13893 0.00000 0.00003 0.00000 0.00003 3.13896 D91 -0.00143 0.00000 0.00001 0.00000 0.00002 -0.00141 D92 -3.14018 -0.00000 -0.00001 -0.00000 -0.00001 -3.14020 D93 3.13226 0.00000 0.00008 0.00001 0.00009 3.13236 D94 -0.00649 0.00000 0.00006 0.00001 0.00007 -0.00642 D95 -0.00138 0.00000 0.00001 0.00000 0.00001 -0.00137 D96 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 3.13739 0.00000 0.00003 0.00001 0.00004 3.13743 D98 -0.00280 0.00000 0.00002 0.00000 0.00003 -0.00277 D99 0.00170 -0.00000 -0.00001 -0.00001 -0.00002 0.00168 D100 -3.14069 -0.00000 -0.00001 -0.00000 -0.00001 -3.14070 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D103 0.00079 0.00000 -0.00001 0.00000 -0.00001 0.00078 D104 3.14148 0.00000 -0.00001 0.00000 -0.00001 3.14148 D105 -3.14000 -0.00000 -0.00001 -0.00000 -0.00002 -3.14002 D106 0.00069 -0.00000 -0.00001 -0.00000 -0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004035 0.000006 NO RMS Displacement 0.000669 0.000004 NO Predicted change in Energy=-6.568550D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183361 5.341761 7.723698 2 9 0 -0.329207 7.424356 1.450306 3 9 0 2.959078 10.173140 4.813457 4 8 0 2.719164 5.928405 5.038456 5 1 0 1.768733 5.754368 5.012746 6 7 0 5.160451 6.084829 1.612276 7 7 0 4.922147 8.146161 2.518845 8 7 0 4.749767 7.189241 3.458409 9 7 0 1.884699 7.712770 8.753877 10 7 0 -0.102630 9.172263 15.948024 11 6 0 5.165331 7.432698 1.434594 12 6 0 4.891225 5.970273 2.897976 13 6 0 4.419848 7.538991 4.816099 14 6 0 2.921539 7.320809 5.138728 15 6 0 2.018965 8.108253 4.123147 16 6 0 1.206906 7.408246 3.225026 17 6 0 0.446528 8.113450 2.302577 18 6 0 0.412572 9.512007 2.297271 19 6 0 1.252614 10.166830 3.165168 20 6 0 2.059448 9.501168 4.041048 21 6 0 2.570846 7.837522 6.475994 22 6 0 2.206341 7.113780 7.600586 23 6 0 1.741222 5.489902 9.354215 24 6 0 1.633310 6.829454 9.735189 25 6 0 1.263859 7.309577 11.076641 26 6 0 1.092389 6.429215 12.153703 27 6 0 0.740767 6.904004 13.407351 28 6 0 0.555344 8.279275 13.604622 29 6 0 0.727668 9.168587 12.534704 30 6 0 1.078899 8.683602 11.285234 31 6 0 0.192482 8.772636 14.897051 32 1 0 5.359620 7.903467 0.480551 33 1 0 4.789045 5.053592 3.460405 34 1 0 1.200173 6.325902 3.177729 35 1 0 -0.315221 10.021281 1.667804 36 1 0 2.583770 8.914216 6.608219 37 1 0 1.571218 4.608238 9.956641 38 1 0 1.239595 5.362035 12.024407 39 1 0 0.610788 6.217898 14.237237 40 1 0 0.584480 10.232573 12.689801 41 1 0 1.214469 9.363055 10.451232 42 1 0 4.680523 8.586236 4.956549 43 1 0 5.002870 6.919934 5.503405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071467 0.000000 3 F 5.693282 5.447882 0.000000 4 O 2.800314 4.940167 4.257459 0.000000 5 H 2.773340 4.458833 4.580632 0.966576 0.000000 6 N 6.838471 5.653044 5.639848 4.209876 4.814162 7 N 6.515834 5.407355 3.636967 4.014973 4.678059 8 N 5.309643 5.466602 3.734485 2.865240 3.655324 9 N 2.602336 7.637193 4.768085 4.205312 4.224316 10 N 9.356177 14.604463 11.591135 11.726202 11.608803 11 C 7.267530 5.494567 4.877939 4.608085 5.211223 12 C 5.569125 5.609191 5.006631 3.049797 3.777411 13 C 4.275959 5.821961 3.012075 2.352819 3.201869 14 C 3.338204 4.917573 2.871063 1.410602 1.948992 15 C 4.543618 3.622941 2.371519 2.465726 2.528790 16 C 5.045975 2.347240 3.638387 2.786643 2.499381 17 C 6.331461 1.342752 4.106062 4.174245 3.828644 18 C 7.069140 2.371892 3.640464 5.067214 4.830407 19 C 6.702818 3.600566 2.372534 4.860476 4.811419 20 C 5.556791 4.090326 1.362900 3.767583 3.881653 21 C 2.817043 5.817092 2.893072 2.394419 2.669084 22 C 1.776438 6.659685 4.206470 2.869252 2.955743 23 C 1.695883 8.396462 6.635841 4.446846 4.349604 24 C 2.561617 8.534909 6.096011 4.904107 4.845164 25 C 3.994998 9.757939 7.092337 6.362800 6.280477 26 C 4.690173 10.843152 8.448711 7.316006 7.204590 27 C 6.068410 12.016096 9.458498 8.654725 8.535091 28 C 6.772348 12.216412 9.308558 9.142642 9.037024 29 C 6.317390 11.270457 8.099751 8.405865 8.325896 30 C 5.007222 10.014703 6.902007 7.021667 6.957038 31 C 8.197042 13.524237 10.549614 10.567198 10.454377 32 H 8.313491 5.790745 5.448678 5.625600 6.168784 33 H 5.004827 5.988115 5.602616 2.745897 3.467439 34 H 4.754053 2.555308 4.535482 2.434674 2.004295 35 H 8.050756 2.606054 4.543042 6.109044 5.808447 36 H 3.763915 6.108125 2.224167 3.376026 3.632418 37 H 2.428747 9.159688 7.703677 5.220074 5.078850 38 H 4.403091 10.886962 8.837486 7.163338 7.042535 39 H 6.757721 12.878072 10.486469 9.441749 9.308433 40 H 7.151129 11.620980 8.226728 9.034701 8.966267 41 H 4.954694 9.335854 5.956880 6.584760 6.550340 42 H 4.941614 6.224235 2.345659 3.304195 4.062162 43 H 3.920454 6.716628 3.903391 2.532710 3.472597 6 7 8 9 10 6 N 0.000000 7 N 2.264452 0.000000 8 N 2.190113 1.352106 0.000000 9 N 8.023915 6.949068 6.043565 0.000000 10 N 15.580306 14.375121 13.545059 7.604955 0.000000 11 C 1.359539 1.320518 2.080335 8.025765 15.537605 12 C 1.318571 2.208888 1.349066 6.809338 14.335100 13 C 3.595492 2.428648 1.440310 4.686500 12.126011 14 C 4.356172 3.398149 2.486604 3.781267 11.376044 15 C 4.501961 3.317180 2.956982 4.649527 12.060722 16 C 4.470225 3.853080 3.557288 5.578560 12.911286 17 C 5.178116 4.480960 4.550602 6.621794 13.697477 18 C 5.895516 4.717085 5.055170 6.862374 13.664696 19 C 5.860495 4.238668 4.602403 6.136418 12.892915 20 C 5.214070 3.513999 3.594759 5.043775 12.106149 21 C 5.782192 4.613339 3.778066 2.382250 9.932188 22 C 6.756135 5.853674 4.861310 1.338777 8.902159 23 C 8.484261 7.993514 6.833712 2.306975 7.774181 24 C 8.886895 8.039016 7.017102 1.344030 6.863058 25 C 10.308135 9.344453 8.378752 2.437876 5.391407 26 C 11.304397 10.509301 9.463730 3.719419 4.832107 27 C 12.622538 11.729725 10.730093 4.859784 3.508751 28 C 13.032228 11.915584 11.032996 5.061407 2.592661 29 C 12.184357 10.906715 10.122955 4.213404 3.512857 30 C 10.815674 9.586916 8.773117 2.828356 4.834916 31 C 14.435729 13.265828 12.414448 6.459528 1.162470 32 H 2.151259 2.098792 3.122448 8.975488 16.452621 33 H 2.148715 3.235465 2.136011 6.597522 14.029703 34 H 4.265273 4.195301 3.663844 5.786658 13.148365 35 H 6.744014 5.627644 6.072959 7.770541 14.307016 36 H 6.293184 4.772933 4.193850 2.556565 9.721898 37 H 9.202790 8.891930 7.680610 3.344103 7.715488 38 H 11.149351 10.567320 9.435905 4.079029 5.631534 39 H 13.420386 12.634346 11.586966 5.824493 3.487698 40 H 12.682857 11.252413 10.574974 4.850925 3.494623 41 H 10.219818 8.840275 8.131628 2.460419 5.655605 42 H 4.203751 2.488864 2.049588 4.795757 12.001438 43 H 3.982853 3.227653 2.078123 4.573527 11.841840 11 12 13 14 15 11 C 0.000000 12 C 2.086937 0.000000 13 C 3.464335 2.522355 0.000000 14 C 4.332174 3.274841 1.548103 0.000000 15 C 4.193365 3.784427 2.562905 1.570386 0.000000 16 C 4.344580 3.968493 3.587702 2.570966 1.398596 17 C 4.846021 4.970215 4.736567 3.846779 2.405630 18 C 5.258940 5.741346 5.127918 4.378372 2.807996 19 C 5.077374 5.560754 4.434240 3.844488 2.396405 20 C 4.551778 4.668276 3.165807 2.588836 1.395920 21 C 5.684272 4.655427 2.502635 1.475893 2.431822 22 C 6.846663 5.534506 3.582427 2.571987 3.621694 23 C 8.844172 7.199744 5.654052 4.745072 5.856363 24 C 9.040960 7.622315 5.697867 4.798794 5.768802 25 C 10.402198 9.046662 7.014790 6.164969 7.039826 26 C 11.510653 10.015501 8.132897 7.304150 8.256363 27 C 12.775101 11.337775 9.367415 8.561520 9.448834 28 C 13.041406 11.779798 9.629151 8.842449 9.595302 29 C 12.079677 10.974104 8.710031 7.932705 8.575899 30 C 10.737728 9.604275 7.370331 6.559883 7.246395 31 C 14.413966 13.187466 11.000823 10.236232 10.947807 32 H 1.081467 3.130587 4.451179 5.289834 4.946759 33 H 3.147324 1.080311 2.855070 3.382990 4.176545 34 H 4.470570 3.718682 3.810794 2.792572 2.177386 35 H 6.065609 6.710520 6.204386 5.460447 3.890605 36 H 5.968731 5.268497 2.911034 2.193727 2.672857 37 H 9.670601 7.918482 6.567281 5.691546 6.817642 38 H 11.482299 9.848660 8.173913 7.353796 8.401134 39 H 13.642847 12.122801 10.247539 9.451923 10.385144 40 H 12.470092 11.514995 9.163003 8.423712 8.941927 41 H 10.031717 9.059867 6.734715 5.942017 6.501262 42 H 3.737627 3.335473 1.088301 2.174516 2.829650 43 H 4.104211 2.775353 1.093405 2.150727 3.495841 16 17 18 19 20 16 C 0.000000 17 C 1.387948 0.000000 18 C 2.432592 1.398979 0.000000 19 C 2.759612 2.368588 1.373939 0.000000 20 C 2.402716 2.747645 2.398557 1.364278 0.000000 21 C 3.551535 4.691084 4.992371 4.257345 2.993027 22 C 4.497900 5.671435 6.090505 5.468423 4.288533 23 C 6.444571 7.634451 8.230620 7.772819 6.664929 24 C 6.549736 7.635498 8.000558 7.378902 6.304197 25 C 7.852441 8.848641 9.091355 8.411625 7.411856 26 C 8.982921 10.014912 10.349638 9.735974 8.728532 27 C 10.205454 11.174317 11.416798 10.761522 9.808763 28 C 10.436438 11.303786 11.375246 10.631616 9.757936 29 C 9.486757 10.290227 10.248037 9.437174 8.603862 30 C 8.161487 9.022920 9.050620 8.256247 7.355823 31 C 11.795202 12.614272 12.623375 11.861904 11.039436 32 H 5.002242 5.244268 5.510095 5.403469 5.110863 33 H 4.293194 5.436980 6.354829 6.224044 5.250598 34 H 1.083398 2.128192 3.398056 3.841307 3.400881 35 H 3.401436 2.150120 1.088702 2.172876 3.397331 36 H 3.950911 4.873149 4.863716 3.898156 2.685106 37 H 7.299822 8.493300 9.168171 8.782003 7.692424 38 H 9.034221 10.134753 10.607705 10.078311 9.029873 39 H 11.092388 12.085372 12.387624 11.772711 10.809290 40 H 9.896777 10.602082 10.418899 9.548265 8.804057 41 H 7.485946 8.279603 8.194652 7.330365 6.467111 42 H 4.056088 5.019343 5.113142 4.178264 2.923231 43 H 4.454077 5.694737 6.170005 5.483986 4.179113 21 22 23 24 25 21 C 0.000000 22 C 1.386136 0.000000 23 C 3.805753 2.434857 0.000000 24 C 3.538012 2.228393 1.396848 0.000000 25 C 4.811746 3.606878 2.550655 1.471905 0.000000 26 C 6.033700 4.737129 3.023313 2.510377 1.401606 27 C 7.229410 5.992532 4.407778 3.779811 2.422875 28 C 7.421235 6.335031 5.220428 4.270422 2.798749 29 C 6.471244 5.545649 4.967446 3.758858 2.422678 30 C 5.105933 4.160781 3.790412 2.479491 1.402022 31 C 8.800299 7.748925 6.625554 5.700593 4.228939 32 H 6.612636 7.826984 9.882309 10.034302 11.375636 33 H 4.665239 5.296775 6.649555 7.244671 8.690423 34 H 3.878439 4.603780 6.256246 6.591013 7.960181 35 H 6.018046 7.071757 9.156597 8.891976 9.918319 36 H 1.084859 2.090171 4.469487 3.876539 4.927863 37 H 4.852055 3.497444 1.081272 2.233091 2.940425 38 H 6.219739 4.855245 2.719909 2.747516 2.166049 39 H 8.167123 6.884296 5.064756 4.657036 3.406997 40 H 6.949339 6.185258 5.912454 4.627202 3.407015 41 H 4.468728 3.764204 4.059831 2.665948 2.147172 42 H 2.705554 3.909046 6.129131 5.933565 7.124534 43 H 2.775362 3.500902 5.245195 5.410186 6.722572 26 27 28 29 30 26 C 0.000000 27 C 1.385893 0.000000 28 C 2.411702 1.401665 0.000000 29 C 2.789685 2.426936 1.401891 0.000000 30 C 2.415922 2.790104 2.411877 1.385550 0.000000 31 C 3.718523 2.451857 1.430191 2.454361 3.720065 32 H 12.515796 13.763535 13.980828 12.975288 11.647934 33 H 9.546257 10.897446 11.455758 10.759687 9.389894 34 H 8.977215 10.256239 10.627868 9.790664 8.444234 35 H 11.173110 12.192190 12.094631 10.950078 9.809583 36 H 6.257143 7.325696 7.312135 6.215548 4.918566 37 H 2.893495 4.227008 5.274114 5.306106 4.314641 38 H 1.085016 2.130501 3.387560 3.874572 3.406612 39 H 2.148886 1.084595 2.156977 3.408643 3.874680 40 H 3.874391 3.408617 2.157109 1.084723 2.148621 41 H 3.394219 3.874269 3.398955 2.148405 1.084248 42 H 8.326252 9.474579 9.586475 8.566950 7.282406 43 H 7.730402 8.979874 9.341199 8.530706 7.206776 31 32 33 34 35 31 C 0.000000 32 H 15.339174 0.000000 33 H 12.874648 4.162557 0.000000 34 H 12.014344 5.202353 3.818203 0.000000 35 H 13.297739 6.172401 7.344719 4.269909 0.000000 36 H 8.628039 6.802593 5.447604 4.514640 5.834162 37 H 6.606873 10.724123 7.263183 7.002977 10.077922 38 H 4.580472 12.517751 9.275552 8.899118 11.462341 39 H 2.671521 14.650562 11.616950 11.075728 13.164872 40 H 2.675263 13.315123 11.387799 10.301489 11.060675 41 H 4.599822 10.896199 8.956602 7.882154 8.939901 42 H 10.908293 4.578417 3.837942 4.515102 6.150826 43 H 10.715079 5.130660 2.775393 4.496904 7.253432 36 37 38 39 40 36 H 0.000000 37 H 5.547850 0.000000 38 H 6.615126 2.225722 0.000000 39 H 8.328547 4.673000 2.454488 0.000000 40 H 6.536120 6.330636 4.959240 4.302658 0.000000 41 H 4.104290 4.793764 4.299263 4.958858 2.482768 42 H 2.689230 7.105855 8.496475 10.406870 8.904560 43 H 3.324126 6.078773 7.688482 9.801176 9.063114 41 42 43 41 H 0.000000 42 H 6.542823 0.000000 43 H 6.693415 1.783121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158162 0.0582842 0.0551706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2353887126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000974 -0.000555 0.000328 Rot= 1.000000 0.000010 -0.000003 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2316 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2785 81. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066012 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003204 -0.000009671 -0.000007052 2 9 0.000001680 0.000003518 0.000005959 3 9 0.000009168 0.000008785 0.000008301 4 8 -0.000008401 -0.000019905 -0.000002310 5 1 0.000007879 0.000001560 0.000003782 6 7 -0.000002118 -0.000003229 0.000009708 7 7 -0.000003390 0.000003656 -0.000003120 8 7 -0.000004077 0.000001799 0.000009774 9 7 -0.000004003 -0.000002983 0.000000285 10 7 -0.000000382 -0.000000458 0.000001685 11 6 0.000001576 0.000001048 0.000002527 12 6 0.000001283 -0.000006143 -0.000015299 13 6 0.000007236 0.000001045 -0.000004475 14 6 0.000001041 0.000022163 -0.000014154 15 6 0.000004833 -0.000004916 0.000006946 16 6 -0.000000928 -0.000001109 0.000001314 17 6 -0.000004878 -0.000005708 -0.000006603 18 6 -0.000003742 -0.000000041 0.000001035 19 6 0.000006929 0.000007937 0.000002915 20 6 -0.000019566 -0.000009837 -0.000014508 21 6 -0.000003745 0.000002123 0.000015199 22 6 0.000005743 0.000009344 -0.000001674 23 6 0.000004892 -0.000001364 0.000007159 24 6 0.000000802 0.000002729 -0.000008945 25 6 0.000001032 -0.000006359 0.000001895 26 6 -0.000001082 -0.000000383 0.000003844 27 6 0.000002355 -0.000006572 -0.000003211 28 6 -0.000002448 0.000004121 0.000007682 29 6 0.000002297 -0.000000887 -0.000006880 30 6 -0.000000251 0.000009289 0.000005575 31 6 0.000004673 -0.000002226 -0.000006130 32 1 -0.000001562 0.000000502 0.000002220 33 1 -0.000000364 0.000001615 -0.000001905 34 1 0.000001970 0.000000946 -0.000000510 35 1 0.000000901 -0.000000286 -0.000000372 36 1 -0.000001093 -0.000002096 -0.000002072 37 1 0.000001338 0.000002218 -0.000000079 38 1 -0.000000247 0.000001304 0.000000951 39 1 0.000001252 -0.000000060 -0.000001165 40 1 0.000000714 -0.000000797 -0.000000138 41 1 -0.000000097 -0.000001323 0.000001567 42 1 -0.000000775 -0.000001047 0.000000887 43 1 -0.000003240 0.000001697 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022163 RMS 0.000005831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018174 RMS 0.000002923 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.59D-09 DEPred=-6.57D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.11D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00091 0.00271 0.00485 0.00944 0.01181 Eigenvalues --- 0.01313 0.01496 0.01566 0.01707 0.01784 Eigenvalues --- 0.01801 0.01862 0.02011 0.02053 0.02062 Eigenvalues --- 0.02064 0.02127 0.02133 0.02140 0.02159 Eigenvalues --- 0.02169 0.02172 0.02188 0.02199 0.02206 Eigenvalues --- 0.02247 0.02278 0.02312 0.02352 0.02480 Eigenvalues --- 0.02491 0.02508 0.03025 0.03490 0.04622 Eigenvalues --- 0.05509 0.06320 0.06924 0.07356 0.07735 Eigenvalues --- 0.08141 0.08360 0.09534 0.12757 0.13988 Eigenvalues --- 0.15625 0.15863 0.15976 0.15981 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16082 0.16113 Eigenvalues --- 0.16683 0.17497 0.20353 0.22034 0.22484 Eigenvalues --- 0.22940 0.23329 0.23557 0.23700 0.23928 Eigenvalues --- 0.23953 0.24192 0.24892 0.24926 0.25020 Eigenvalues --- 0.25030 0.25142 0.25655 0.25853 0.26007 Eigenvalues --- 0.27647 0.28283 0.30793 0.33265 0.34226 Eigenvalues --- 0.34478 0.34562 0.34957 0.35188 0.35318 Eigenvalues --- 0.35359 0.35401 0.35469 0.35517 0.35653 Eigenvalues --- 0.35835 0.35865 0.36356 0.36863 0.38700 Eigenvalues --- 0.40011 0.41066 0.41629 0.42322 0.42432 Eigenvalues --- 0.43752 0.44380 0.44741 0.45391 0.46098 Eigenvalues --- 0.46376 0.46604 0.46641 0.48092 0.48628 Eigenvalues --- 0.49330 0.50309 0.51544 0.52114 0.52512 Eigenvalues --- 0.53595 0.54144 0.55438 0.56593 0.60013 Eigenvalues --- 0.64038 0.70001 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.20148026D-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: 1.82355 -0.82355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048926 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35698 0.00001 -0.00002 0.00002 0.00000 3.35698 R2 3.20476 0.00000 0.00001 0.00000 0.00002 3.20477 R3 2.53743 -0.00001 0.00000 -0.00001 -0.00000 2.53743 R4 2.57551 0.00002 -0.00001 0.00002 0.00001 2.57552 R5 1.82656 -0.00001 0.00001 -0.00000 0.00001 1.82657 R6 2.66565 0.00002 -0.00005 0.00003 -0.00002 2.66563 R7 2.56916 0.00000 -0.00001 0.00000 -0.00001 2.56915 R8 2.49174 -0.00001 0.00000 -0.00001 -0.00001 2.49173 R9 2.55511 -0.00000 -0.00000 -0.00000 -0.00001 2.55510 R10 2.49542 -0.00000 0.00000 -0.00000 0.00000 2.49542 R11 2.54937 0.00001 -0.00000 0.00001 0.00001 2.54937 R12 2.72179 -0.00001 0.00000 -0.00001 -0.00001 2.72178 R13 2.52992 -0.00000 -0.00000 -0.00000 -0.00001 2.52992 R14 2.53985 -0.00000 0.00001 -0.00001 -0.00000 2.53985 R15 2.19675 0.00000 -0.00000 0.00000 -0.00000 2.19675 R16 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 0.00000 2.04149 R18 2.92549 -0.00000 -0.00000 -0.00001 -0.00001 2.92549 R19 2.05659 -0.00000 -0.00000 0.00000 -0.00000 2.05659 R20 2.06624 -0.00000 0.00000 -0.00000 0.00000 2.06624 R21 2.96760 -0.00000 0.00007 -0.00002 0.00005 2.96765 R22 2.78903 0.00001 -0.00001 0.00001 0.00000 2.78903 R23 2.64296 -0.00000 0.00000 0.00000 0.00000 2.64296 R24 2.63791 0.00000 -0.00001 0.00000 -0.00001 2.63790 R25 2.62284 0.00000 -0.00000 0.00000 0.00000 2.62284 R26 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 -0.00000 0.00000 -0.00000 2.64369 R28 2.59637 0.00000 -0.00001 0.00001 -0.00000 2.59637 R29 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R30 2.57811 -0.00000 0.00000 -0.00000 0.00000 2.57811 R31 2.61942 -0.00001 0.00002 -0.00001 0.00000 2.61942 R32 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R33 2.63966 -0.00000 -0.00001 0.00000 -0.00000 2.63966 R34 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R35 2.78150 0.00000 0.00000 0.00000 0.00001 2.78150 R36 2.64865 0.00000 0.00000 -0.00000 0.00000 2.64865 R37 2.64944 0.00001 -0.00000 0.00001 0.00001 2.64944 R38 2.61896 -0.00000 -0.00000 -0.00000 -0.00001 2.61895 R39 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R40 2.64876 0.00000 -0.00000 0.00000 0.00000 2.64877 R41 2.04959 -0.00000 0.00000 -0.00000 0.00000 2.04959 R42 2.64919 0.00000 -0.00000 0.00000 -0.00000 2.64919 R43 2.70267 -0.00001 0.00000 -0.00001 -0.00000 2.70267 R44 2.61831 -0.00001 0.00000 -0.00001 -0.00000 2.61831 R45 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 A1 1.55366 -0.00000 0.00001 -0.00001 -0.00000 1.55366 A2 1.89726 -0.00000 0.00001 -0.00000 0.00000 1.89726 A3 1.78677 0.00000 0.00000 -0.00001 -0.00000 1.78677 A4 1.78407 -0.00000 -0.00000 -0.00001 -0.00001 1.78406 A5 1.91499 -0.00000 0.00000 0.00000 0.00001 1.91499 A6 2.10874 -0.00000 0.00001 -0.00001 -0.00000 2.10874 A7 2.25884 0.00000 -0.00001 0.00001 -0.00000 2.25883 A8 1.96044 -0.00000 0.00001 -0.00001 0.00000 1.96044 A9 2.01272 0.00000 -0.00000 0.00001 0.00001 2.01273 A10 2.15018 -0.00000 0.00000 -0.00000 0.00000 2.15018 A11 2.12026 -0.00000 -0.00000 -0.00001 -0.00001 2.12025 A12 1.92621 0.00000 -0.00001 0.00000 -0.00000 1.92620 A13 2.21514 -0.00000 -0.00001 -0.00000 -0.00001 2.21512 A14 2.14184 0.00000 0.00002 -0.00000 0.00002 2.14186 A15 1.96483 -0.00000 0.00001 -0.00001 -0.00001 1.96483 A16 1.87597 0.00000 0.00000 0.00002 0.00002 1.87598 A17 1.91019 0.00000 -0.00001 -0.00000 -0.00001 1.91017 A18 1.91829 0.00000 -0.00001 0.00001 0.00000 1.91830 A19 1.88102 -0.00000 0.00000 -0.00002 -0.00001 1.88101 A20 1.91344 -0.00000 0.00001 0.00000 0.00001 1.91344 A21 1.83709 -0.00000 0.00002 -0.00002 -0.00000 1.83709 A22 1.94608 0.00000 -0.00002 0.00002 0.00000 1.94608 A23 1.95617 -0.00000 0.00005 -0.00003 0.00002 1.95619 A24 1.92924 0.00000 -0.00002 0.00001 -0.00001 1.92923 A25 1.94922 0.00000 0.00002 -0.00000 0.00002 1.94924 A26 1.84818 0.00000 -0.00006 0.00002 -0.00003 1.84815 A27 2.09212 -0.00000 -0.00003 0.00001 -0.00002 2.09210 A28 2.11966 0.00000 0.00001 -0.00000 0.00001 2.11967 A29 2.06974 -0.00000 0.00002 -0.00001 0.00001 2.06976 A30 2.08355 -0.00000 -0.00001 -0.00000 -0.00001 2.08354 A31 2.13136 -0.00000 0.00000 -0.00000 0.00000 2.13136 A32 2.06596 0.00000 0.00001 0.00000 0.00001 2.06597 A33 2.06871 -0.00000 0.00001 -0.00000 0.00000 2.06871 A34 2.09049 -0.00000 -0.00000 -0.00000 -0.00001 2.09048 A35 2.12205 0.00000 -0.00000 0.00000 0.00000 2.12205 A36 2.04792 0.00000 -0.00000 0.00001 0.00000 2.04792 A37 2.07837 -0.00000 0.00001 -0.00000 0.00000 2.07837 A38 2.15437 -0.00000 -0.00000 -0.00000 -0.00000 2.15436 A39 2.13482 -0.00001 0.00002 -0.00002 -0.00000 2.13482 A40 2.06894 -0.00000 0.00002 -0.00001 0.00000 2.06894 A41 2.11024 -0.00000 0.00001 -0.00001 -0.00000 2.11024 A42 2.10305 0.00001 -0.00003 0.00002 -0.00000 2.10305 A43 2.23292 -0.00001 0.00001 -0.00003 -0.00002 2.23291 A44 2.04325 0.00000 -0.00001 0.00001 0.00000 2.04325 A45 2.00694 0.00001 -0.00001 0.00002 0.00001 2.00695 A46 1.96437 0.00000 -0.00000 0.00001 0.00000 1.96438 A47 2.19009 -0.00000 0.00001 -0.00001 -0.00000 2.19008 A48 2.12760 0.00000 -0.00001 0.00001 0.00000 2.12760 A49 1.94565 0.00000 -0.00001 0.00000 -0.00000 1.94565 A50 2.10068 0.00000 -0.00001 0.00000 -0.00001 2.10067 A51 2.23680 -0.00000 0.00002 -0.00001 0.00001 2.23681 A52 2.00058 0.00000 -0.00000 0.00001 0.00000 2.00058 A53 2.09207 0.00000 -0.00001 0.00000 -0.00001 2.09206 A54 2.19047 -0.00000 0.00001 -0.00001 0.00001 2.19048 A55 2.12488 0.00000 0.00001 0.00000 0.00001 2.12489 A56 2.08103 -0.00000 -0.00000 -0.00000 -0.00000 2.08103 A57 2.07727 -0.00000 -0.00001 -0.00000 -0.00001 2.07726 A58 2.10712 0.00000 0.00001 -0.00000 0.00001 2.10712 A59 2.10553 0.00000 0.00000 0.00000 0.00001 2.10554 A60 2.07051 -0.00000 -0.00001 -0.00000 -0.00001 2.07050 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A63 2.09109 0.00000 -0.00000 0.00000 -0.00000 2.09109 A64 2.09295 -0.00000 -0.00001 -0.00000 -0.00001 2.09294 A65 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A66 2.09675 0.00000 0.00000 0.00000 0.00001 2.09675 A67 2.09134 0.00000 0.00000 0.00000 0.00001 2.09135 A68 2.09081 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A69 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A70 2.10674 0.00000 0.00000 -0.00000 0.00000 2.10674 A71 2.07511 0.00000 -0.00000 -0.00000 -0.00000 2.07511 A72 2.10134 -0.00000 -0.00000 0.00000 0.00000 2.10134 A73 3.14034 -0.00000 0.00001 -0.00000 0.00000 3.14034 A74 3.14139 -0.00000 -0.00002 0.00001 -0.00001 3.14138 D1 -0.00470 -0.00000 0.00008 -0.00016 -0.00009 -0.00479 D2 3.08651 -0.00000 0.00003 -0.00011 -0.00008 3.08644 D3 -0.00223 0.00000 -0.00006 0.00016 0.00010 -0.00213 D4 3.12906 0.00000 0.00007 0.00005 0.00013 3.12919 D5 -2.89932 -0.00000 -0.00010 -0.00012 -0.00021 -2.89953 D6 -0.80689 -0.00000 -0.00012 -0.00010 -0.00022 -0.80711 D7 1.26163 -0.00000 -0.00016 -0.00008 -0.00025 1.26138 D8 0.00288 -0.00000 -0.00002 0.00006 0.00004 0.00292 D9 3.13741 0.00000 -0.00001 0.00002 0.00001 3.13741 D10 -0.00517 -0.00000 0.00003 -0.00007 -0.00004 -0.00522 D11 3.13543 0.00000 0.00000 -0.00002 -0.00001 3.13542 D12 -0.00381 -0.00000 0.00002 -0.00002 -0.00001 -0.00381 D13 -3.11101 -0.00000 0.00003 -0.00003 0.00000 -3.11101 D14 0.00055 0.00000 -0.00000 -0.00002 -0.00002 0.00053 D15 -3.13410 0.00000 -0.00001 0.00002 0.00001 -3.13409 D16 0.00598 0.00000 -0.00003 0.00006 0.00003 0.00601 D17 -3.13468 0.00000 -0.00001 0.00001 0.00000 -3.13468 D18 3.10934 0.00000 -0.00004 0.00007 0.00002 3.10936 D19 -0.03132 0.00000 -0.00002 0.00001 -0.00000 -0.03132 D20 1.78846 0.00000 -0.00008 0.00004 -0.00004 1.78842 D21 -0.32643 0.00000 -0.00008 0.00002 -0.00006 -0.32649 D22 -2.40333 -0.00000 -0.00008 0.00001 -0.00007 -2.40340 D23 -1.31122 0.00000 -0.00007 0.00003 -0.00004 -1.31125 D24 2.85707 0.00000 -0.00006 0.00001 -0.00005 2.85702 D25 0.78017 -0.00000 -0.00007 0.00000 -0.00006 0.78011 D26 0.01060 0.00000 -0.00007 0.00012 0.00005 0.01065 D27 -3.08267 0.00000 -0.00003 0.00007 0.00004 -3.08264 D28 -0.01262 -0.00000 0.00003 0.00000 0.00003 -0.01259 D29 3.14068 -0.00000 -0.00000 -0.00003 -0.00004 3.14065 D30 1.13645 0.00000 0.00007 -0.00017 -0.00010 1.13636 D31 -0.96709 -0.00000 0.00009 -0.00019 -0.00010 -0.96718 D32 -3.01998 -0.00000 0.00016 -0.00022 -0.00006 -3.02004 D33 -3.05618 0.00000 0.00007 -0.00015 -0.00007 -3.05625 D34 1.12346 0.00000 0.00009 -0.00017 -0.00007 1.12339 D35 -0.92943 -0.00000 0.00016 -0.00020 -0.00004 -0.92947 D36 -0.97174 0.00000 0.00008 -0.00015 -0.00007 -0.97181 D37 -3.07528 0.00000 0.00010 -0.00017 -0.00007 -3.07535 D38 1.15501 -0.00000 0.00017 -0.00020 -0.00003 1.15497 D39 -0.05600 -0.00000 0.00006 -0.00003 0.00002 -0.05598 D40 -3.13488 0.00000 0.00005 0.00001 0.00006 -3.13482 D41 1.98114 -0.00000 0.00005 -0.00004 0.00002 1.98116 D42 -1.09774 -0.00000 0.00005 0.00001 0.00006 -1.09768 D43 -2.18805 0.00000 0.00004 -0.00002 0.00002 -2.18803 D44 1.01626 0.00000 0.00003 0.00002 0.00005 1.01631 D45 0.10843 -0.00000 -0.00007 0.00002 -0.00005 0.10838 D46 -3.01924 -0.00000 -0.00002 0.00001 -0.00001 -3.01925 D47 -1.94814 0.00000 -0.00014 0.00007 -0.00008 -1.94821 D48 1.20738 0.00000 -0.00009 0.00006 -0.00004 1.20735 D49 2.23402 0.00000 -0.00009 0.00004 -0.00006 2.23396 D50 -0.89365 0.00000 -0.00004 0.00003 -0.00002 -0.89366 D51 -3.10494 0.00000 0.00002 0.00002 0.00004 -3.10489 D52 -0.03768 -0.00000 -0.00002 0.00001 -0.00001 -0.03769 D53 -0.02427 0.00000 0.00002 -0.00002 0.00001 -0.02427 D54 3.04299 -0.00000 -0.00002 -0.00003 -0.00004 3.04294 D55 0.06317 -0.00000 -0.00002 -0.00002 -0.00003 0.06314 D56 -3.12485 -0.00000 -0.00003 -0.00005 -0.00008 -3.12493 D57 -3.01649 0.00000 -0.00002 0.00002 0.00000 -3.01649 D58 0.07868 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0.00006 -0.00009 -0.00002 3.13800 D77 -3.12139 -0.00000 -0.00011 -0.00001 -0.00013 -3.12151 D78 0.00773 0.00000 -0.00008 0.00002 -0.00005 0.00768 D79 -3.05579 -0.00000 -0.00079 -0.00006 -0.00085 -3.05664 D80 0.08504 -0.00000 -0.00078 -0.00006 -0.00084 0.08420 D81 0.09888 -0.00000 -0.00083 -0.00010 -0.00093 0.09795 D82 -3.04347 -0.00000 -0.00082 -0.00010 -0.00092 -3.04439 D83 -3.13853 -0.00000 -0.00002 -0.00000 -0.00002 -3.13855 D84 0.01104 -0.00000 -0.00008 -0.00001 -0.00009 0.01095 D85 0.00383 -0.00000 -0.00003 -0.00000 -0.00004 0.00379 D86 -3.12978 -0.00000 -0.00010 -0.00001 -0.00011 -3.12989 D87 3.13883 0.00000 0.00002 0.00000 0.00002 3.13884 D88 -0.00188 0.00000 0.00001 0.00000 0.00002 -0.00187 D89 -0.00351 0.00000 0.00003 0.00001 0.00003 -0.00348 D90 3.13896 0.00000 0.00003 0.00000 0.00003 3.13900 D91 -0.00141 -0.00000 0.00001 -0.00000 0.00001 -0.00140 D92 -3.14020 -0.00000 -0.00001 -0.00000 -0.00001 -3.14021 D93 3.13236 0.00000 0.00008 0.00001 0.00008 3.13244 D94 -0.00642 0.00000 0.00005 0.00000 0.00006 -0.00637 D95 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D96 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D97 3.13743 0.00000 0.00003 0.00000 0.00004 3.13747 D98 -0.00277 0.00000 0.00002 0.00000 0.00002 -0.00275 D99 0.00168 -0.00000 -0.00001 0.00000 -0.00001 0.00167 D100 -3.14070 -0.00000 -0.00001 -0.00000 -0.00001 -3.14071 D101 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D102 -0.00050 -0.00000 0.00000 0.00000 0.00001 -0.00049 D103 0.00078 -0.00000 -0.00001 -0.00000 -0.00001 0.00077 D104 3.14148 -0.00000 -0.00000 -0.00000 -0.00001 3.14147 D105 -3.14002 -0.00000 -0.00001 -0.00000 -0.00002 -3.14003 D106 0.00068 -0.00000 -0.00001 -0.00000 -0.00001 0.00067 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003004 0.000006 NO RMS Displacement 0.000489 0.000004 NO Predicted change in Energy=-5.301514D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183685 5.341793 7.723722 2 9 0 -0.329341 7.424046 1.450477 3 9 0 2.958873 10.173230 4.813379 4 8 0 2.719389 5.928466 5.038475 5 1 0 1.768968 5.754305 5.013010 6 7 0 5.160568 6.084859 1.612331 7 7 0 4.921939 8.146249 2.518693 8 7 0 4.749777 7.189397 3.458361 9 7 0 1.884664 7.712776 8.753856 10 7 0 -0.102745 9.172258 15.947969 11 6 0 5.165181 7.432707 1.434506 12 6 0 4.891404 5.970389 2.898046 13 6 0 4.419876 7.539229 4.816028 14 6 0 2.921611 7.320879 5.138737 15 6 0 2.018891 8.108242 4.123183 16 6 0 1.206858 7.408121 3.225127 17 6 0 0.446393 8.113228 2.302674 18 6 0 0.412350 9.511781 2.297289 19 6 0 1.252380 10.166710 3.165118 20 6 0 2.059263 9.501151 4.041032 21 6 0 2.570895 7.837586 6.476000 22 6 0 2.206440 7.113813 7.600590 23 6 0 1.741585 5.489901 9.354262 24 6 0 1.633397 6.829443 9.735182 25 6 0 1.263873 7.309555 11.076622 26 6 0 1.091532 6.429116 12.153483 27 6 0 0.739881 6.903907 13.407119 28 6 0 0.555291 8.279263 13.604590 29 6 0 0.728460 9.168648 12.534869 30 6 0 1.079714 8.683661 11.285409 31 6 0 0.192400 8.772626 14.897008 32 1 0 5.359344 7.903413 0.480407 33 1 0 4.789410 5.053741 3.460564 34 1 0 1.200247 6.325775 3.177854 35 1 0 -0.315482 10.020978 1.667804 36 1 0 2.583721 8.914282 6.608206 37 1 0 1.571828 4.608218 9.956728 38 1 0 1.238006 5.361855 12.024030 39 1 0 0.609216 6.217733 14.236841 40 1 0 0.585910 10.232699 12.690115 41 1 0 1.215927 9.363173 10.451561 42 1 0 4.680428 8.586515 4.956393 43 1 0 5.002993 6.920284 5.503355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071399 0.000000 3 F 5.693311 5.447888 0.000000 4 O 2.800306 4.940167 4.257469 0.000000 5 H 2.773106 4.458989 4.580679 0.966581 0.000000 6 N 6.838353 5.653205 5.639942 4.209784 4.814232 7 N 6.515776 5.407274 3.637013 4.014859 4.678059 8 N 5.309593 5.466636 3.734524 2.865168 3.655358 9 N 2.602336 7.637050 4.768135 4.205304 4.224088 10 N 9.356200 14.604276 11.591141 11.726197 11.608577 11 C 7.267426 5.494553 4.878017 4.607954 5.211236 12 C 5.569023 5.609345 5.006700 3.049728 3.777482 13 C 4.275974 5.821964 3.012058 2.352806 3.201885 14 C 3.338183 4.917581 2.871088 1.410589 1.948986 15 C 4.543597 3.622938 2.371521 2.465741 2.528887 16 C 5.045915 2.347242 3.638397 2.786639 2.499520 17 C 6.331413 1.342750 4.106069 4.174242 3.828791 18 C 7.069130 2.371885 3.640467 5.067216 4.830546 19 C 6.702838 3.600562 2.372537 4.860484 4.811537 20 C 5.556793 4.090327 1.362905 3.767591 3.881735 21 C 2.817042 5.817067 2.893106 2.394424 2.668986 22 C 1.776439 6.659605 4.206511 2.869251 2.955540 23 C 1.695892 8.396397 6.635885 4.446848 4.349383 24 C 2.561620 8.534767 6.096060 4.904100 4.844917 25 C 3.995007 9.757772 7.092381 6.362794 6.280232 26 C 4.690187 10.842652 8.448814 7.316003 7.204210 27 C 6.068424 12.015618 9.458581 8.654717 8.534733 28 C 6.772371 12.216237 9.308582 9.142641 9.036796 29 C 6.317407 11.270596 8.099711 8.405861 8.325789 30 C 5.007240 10.014887 6.901972 7.021667 6.956952 31 C 8.197065 13.524056 10.549627 10.567194 10.454150 32 H 8.313382 5.790680 5.448760 5.625457 6.168789 33 H 5.004727 5.988356 5.602690 2.745894 3.467556 34 H 4.753975 2.555322 4.535484 2.434657 2.004449 35 H 8.050761 2.606047 4.543042 6.109053 5.808600 36 H 3.763918 6.108102 2.224206 3.376027 3.632344 37 H 2.428748 9.159675 7.703719 5.220073 5.078655 38 H 4.403108 10.886195 8.837658 7.163346 7.042041 39 H 6.757733 12.877391 10.486586 9.441740 9.308000 40 H 7.151148 11.621346 8.226631 9.034697 8.966247 41 H 4.954711 9.336358 5.956773 6.584763 6.550391 42 H 4.941666 6.224192 2.345605 3.304185 4.062169 43 H 3.920480 6.716650 3.903351 2.532719 3.472587 6 7 8 9 10 6 N 0.000000 7 N 2.264458 0.000000 8 N 2.190110 1.352103 0.000000 9 N 8.023904 6.949114 6.043597 0.000000 10 N 15.580277 14.375173 13.545074 7.604943 0.000000 11 C 1.359536 1.320520 2.080324 8.025778 15.537622 12 C 1.318566 2.208893 1.349070 6.809325 14.335061 13 C 3.595482 2.428640 1.440305 4.686566 12.126046 14 C 4.356169 3.398114 2.486593 3.781260 11.376020 15 C 4.502065 3.317155 2.957026 4.649466 12.060640 16 C 4.470342 3.853013 3.557319 5.578447 12.911156 17 C 5.178252 4.480877 4.550625 6.621686 13.697342 18 C 5.895637 4.716999 5.055178 6.862316 13.664613 19 C 5.860597 4.238607 4.602410 6.136414 12.892889 20 C 5.214186 3.513999 3.594800 5.043757 12.106098 21 C 5.782191 4.613345 3.778071 2.382251 9.932165 22 C 6.756099 5.853678 4.861311 1.338774 8.902149 23 C 8.484157 7.993487 6.833678 2.306975 7.774207 24 C 8.886848 8.039043 7.017114 1.344029 6.863067 25 C 10.308100 9.344499 8.378775 2.437871 5.391413 26 C 11.304488 10.509507 9.463928 3.719449 4.832107 27 C 12.622612 11.729912 10.730264 4.859800 3.508754 28 C 13.032201 11.915638 11.033018 5.061399 2.592659 29 C 12.184218 10.906619 10.122817 4.213363 3.512858 30 C 10.815525 9.586804 8.772963 2.828308 4.834915 31 C 14.435700 13.265880 12.414466 6.459517 1.162470 32 H 2.151256 2.098786 3.122435 8.975506 16.452656 33 H 2.148704 3.235475 2.136025 6.597496 14.029635 34 H 4.265331 4.195189 3.663836 5.786535 13.148235 35 H 6.744126 5.627539 6.072956 7.770494 14.306946 36 H 6.293214 4.772971 4.193871 2.556582 9.721874 37 H 9.202635 8.891866 7.680536 3.344107 7.715545 38 H 11.149561 10.567670 9.436267 4.079098 5.631526 39 H 13.420534 12.634625 11.587235 5.824522 3.487702 40 H 12.682641 11.252211 10.574723 4.850867 3.494624 41 H 10.219565 8.840012 8.131313 2.460330 5.655604 42 H 4.203757 2.488884 2.049597 4.795877 12.001525 43 H 3.982817 3.227657 2.078110 4.573596 11.841872 11 12 13 14 15 11 C 0.000000 12 C 2.086930 0.000000 13 C 3.464321 2.522351 0.000000 14 C 4.332140 3.274844 1.548100 0.000000 15 C 4.193385 3.784535 2.562916 1.570412 0.000000 16 C 4.344566 3.968619 3.587707 2.570971 1.398596 17 C 4.846007 4.970346 4.736558 3.846787 2.405624 18 C 5.258930 5.741453 5.127891 4.378386 2.807986 19 C 5.077382 5.560840 4.434208 3.844511 2.396398 20 C 4.551832 4.668375 3.165794 2.588858 1.395914 21 C 5.684268 4.655420 2.502649 1.475893 2.431812 22 C 6.846638 5.534472 3.582466 2.571978 3.621661 23 C 8.844096 7.199649 5.654074 4.745060 5.856346 24 C 9.040944 7.622271 5.697924 4.798783 5.768749 25 C 10.402201 9.046627 7.014851 6.164958 7.039763 26 C 11.510789 10.015616 8.133170 7.304183 8.256220 27 C 12.775225 11.337866 9.367648 8.561539 9.448690 28 C 13.041422 11.779765 9.629200 8.842434 9.595231 29 C 12.079571 10.973938 8.709883 7.932650 8.575904 30 C 10.737608 9.604097 7.370162 6.559827 7.246422 31 C 14.413983 13.187428 11.000862 10.236211 10.947729 32 H 1.081466 3.130580 4.451162 5.289795 4.946757 33 H 3.147315 1.080312 2.855081 3.383024 4.176699 34 H 4.470488 3.718767 3.810786 2.792559 2.177386 35 H 6.065579 6.710620 6.204354 5.460465 3.890597 36 H 5.968766 5.268509 2.911037 2.193727 2.672839 37 H 9.670481 7.918339 6.567267 5.691528 6.817645 38 H 11.482559 9.848919 8.174383 7.353881 8.400941 39 H 13.643049 12.122978 10.247888 9.451963 10.384955 40 H 12.469900 11.514737 9.162713 8.423628 8.941984 41 H 10.031480 9.059564 6.734336 5.941920 6.501382 42 H 3.737639 3.335479 1.088301 2.174516 2.829622 43 H 4.104194 2.775317 1.093406 2.150715 3.495852 16 17 18 19 20 16 C 0.000000 17 C 1.387949 0.000000 18 C 2.432594 1.398978 0.000000 19 C 2.759618 2.368589 1.373938 0.000000 20 C 2.402722 2.747647 2.398556 1.364278 0.000000 21 C 3.551508 4.691070 4.992381 4.257375 2.993040 22 C 4.497828 5.671376 6.090485 5.468440 4.288532 23 C 6.444516 7.634413 8.230629 7.772862 6.664943 24 C 6.549628 7.635395 8.000509 7.378908 6.304185 25 C 7.852321 8.848521 9.091291 8.411621 7.411834 26 C 8.982610 10.014533 10.349331 9.735820 8.728446 27 C 10.205158 11.173955 11.416505 10.761372 9.808671 28 C 10.436315 11.303660 11.375174 10.631603 9.757899 29 C 9.486812 10.290349 10.248205 9.437312 8.603887 30 C 8.161575 9.023082 9.050826 8.256414 7.355869 31 C 11.795075 12.614141 12.623297 11.861884 11.039391 32 H 5.002194 5.244213 5.510051 5.403457 5.110906 33 H 4.293392 5.437183 6.354997 6.224173 5.250724 34 H 1.083397 2.128197 3.398060 3.841310 3.400882 35 H 3.401441 2.150122 1.088703 2.172873 3.397329 36 H 3.950885 4.873136 4.863729 3.898192 2.685117 37 H 7.299802 8.493306 9.168224 8.782076 7.692455 38 H 9.033762 10.134173 10.607218 10.078054 9.029757 39 H 11.091981 12.084857 12.387187 11.772474 10.809163 40 H 9.896960 10.602384 10.419245 9.548513 8.804122 41 H 7.486231 8.280030 8.195118 7.330706 6.467236 42 H 4.056055 5.019290 5.113065 4.178181 2.923175 43 H 4.454094 5.694741 6.169985 5.483953 4.179092 21 22 23 24 25 21 C 0.000000 22 C 1.386138 0.000000 23 C 3.805755 2.434860 0.000000 24 C 3.538012 2.228391 1.396846 0.000000 25 C 4.811741 3.606874 2.550662 1.471909 0.000000 26 C 6.033748 4.737157 3.023298 2.510389 1.401607 27 C 7.229438 5.992547 4.407774 3.779819 2.422877 28 C 7.421222 6.335028 5.220453 4.270434 2.798758 29 C 6.471181 5.545617 4.967481 3.758861 2.422680 30 C 5.105867 4.160747 3.790449 2.479494 1.402025 31 C 8.800280 7.748918 6.625579 5.700603 4.228945 32 H 6.612633 7.826959 9.882233 10.034290 11.375647 33 H 4.665239 5.296740 6.649447 7.244610 8.690365 34 H 3.878403 4.603697 6.256176 6.590892 7.960050 35 H 6.018067 7.071751 9.156628 8.891942 9.918268 36 H 1.084858 2.090181 4.469497 3.876552 4.927869 37 H 4.852054 3.497445 1.081271 2.233095 2.940446 38 H 6.219846 4.855310 2.719862 2.747539 2.166053 39 H 8.167176 6.884323 5.064739 4.657045 3.406998 40 H 6.949242 6.185210 5.912499 4.627203 3.407017 41 H 4.468606 3.764142 4.059879 2.665946 2.147172 42 H 2.705592 3.909124 6.129198 5.933678 7.124653 43 H 2.775352 3.500938 5.245214 5.410249 6.722638 26 27 28 29 30 26 C 0.000000 27 C 1.385889 0.000000 28 C 2.411703 1.401667 0.000000 29 C 2.789679 2.426932 1.401890 0.000000 30 C 2.415919 2.790101 2.411879 1.385548 0.000000 31 C 3.718522 2.451859 1.430189 2.454363 3.720066 32 H 12.515929 13.763660 13.980858 12.975206 11.647836 33 H 9.546350 10.897511 11.455698 10.759497 9.389694 34 H 8.976881 10.255926 10.627742 9.790721 8.444323 35 H 11.172763 12.191859 12.094573 10.950315 9.809858 36 H 6.257217 7.325747 7.312125 6.215467 4.918481 37 H 2.893456 4.226999 5.274165 5.306186 4.314720 38 H 1.085016 2.130490 3.387557 3.874567 3.406613 39 H 2.148882 1.084596 2.156978 3.408640 3.874677 40 H 3.874386 3.408615 2.157108 1.084724 2.148618 41 H 3.394216 3.874265 3.398955 2.148403 1.084248 42 H 8.326623 9.474906 9.586578 8.566810 7.282240 43 H 7.730781 8.980194 9.341247 8.530473 7.206509 31 32 33 34 35 31 C 0.000000 32 H 15.339206 0.000000 33 H 12.874582 4.162547 0.000000 34 H 12.014216 5.202236 3.818388 0.000000 35 H 13.297676 6.172329 7.344886 4.269919 0.000000 36 H 8.628020 6.802636 5.447613 4.514607 5.834186 37 H 6.606927 10.724004 7.263021 7.002943 10.078005 38 H 4.580464 12.517995 9.275794 8.898617 11.461770 39 H 2.671522 14.650759 11.617102 11.075296 13.164363 40 H 2.675265 13.314962 11.387521 10.301678 11.061134 41 H 4.599821 10.895995 8.956284 7.882438 8.940487 42 H 10.908385 4.578428 3.837952 4.515064 6.150741 43 H 10.715116 5.130647 2.775355 4.496918 7.253408 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615273 2.225566 0.000000 39 H 8.328633 4.672958 2.454473 0.000000 40 H 6.535984 6.330737 4.959236 4.302657 0.000000 41 H 4.104113 4.793863 4.299266 4.958854 2.482765 42 H 2.689256 7.105885 8.497070 10.407335 8.904238 43 H 3.324094 6.078740 7.689151 9.801666 9.062684 41 42 43 41 H 0.000000 42 H 6.542388 0.000000 43 H 6.692856 1.783127 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158110 0.0582844 0.0551712 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2369986830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000606 -0.000335 0.000174 Rot= 1.000000 0.000006 -0.000002 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1267. 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 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2099 671. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066013 A.U. after 7 cycles NFock= 7 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 0.000003036 -0.000009284 0.000000573 2 9 0.000001873 0.000002142 0.000004428 3 9 0.000006450 0.000006635 0.000007460 4 8 -0.000015896 -0.000023549 -0.000001210 5 1 0.000012160 0.000002344 0.000000505 6 7 -0.000007720 -0.000002948 0.000005023 7 7 -0.000003835 -0.000001071 -0.000006059 8 7 -0.000006269 -0.000001078 0.000011336 9 7 -0.000000193 -0.000003308 -0.000001270 10 7 -0.000000226 -0.000000239 0.000002638 11 6 0.000007543 0.000007073 -0.000001450 12 6 0.000005496 -0.000004192 -0.000010198 13 6 0.000006153 -0.000002299 -0.000000399 14 6 -0.000001621 0.000034253 -0.000015086 15 6 0.000008752 -0.000014466 0.000008950 16 6 -0.000000773 0.000001756 -0.000000520 17 6 -0.000004764 -0.000006209 -0.000005707 18 6 -0.000003561 0.000001723 0.000000005 19 6 0.000006062 0.000006608 0.000005416 20 6 -0.000015395 -0.000004997 -0.000014699 21 6 -0.000004294 -0.000002029 0.000011582 22 6 0.000001655 0.000011372 -0.000002668 23 6 -0.000001270 -0.000001575 0.000000611 24 6 0.000003010 0.000002268 -0.000002829 25 6 0.000000939 -0.000004547 0.000001921 26 6 0.000000048 -0.000002180 0.000001175 27 6 0.000001434 -0.000004727 0.000000366 28 6 -0.000001404 0.000001790 0.000005642 29 6 0.000001390 0.000001558 -0.000004843 30 6 0.000000152 0.000006425 0.000003755 31 6 0.000003951 -0.000002013 -0.000006474 32 1 -0.000001575 0.000000122 0.000001337 33 1 -0.000000365 0.000003089 -0.000000531 34 1 0.000000679 0.000000860 0.000001892 35 1 0.000000324 -0.000000812 0.000000281 36 1 -0.000001543 -0.000001264 -0.000001740 37 1 0.000000801 0.000002011 -0.000000476 38 1 -0.000000263 0.000001956 0.000001244 39 1 0.000001334 0.000000159 -0.000001605 40 1 0.000000845 -0.000001471 -0.000000315 41 1 -0.000000124 -0.000001134 0.000001681 42 1 -0.000000556 -0.000001582 0.000000423 43 1 -0.000002441 0.000002831 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034253 RMS 0.000006202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021612 RMS 0.000002713 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.51D-09 DEPred=-5.30D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.89D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00073 0.00265 0.00421 0.00944 0.01183 Eigenvalues --- 0.01407 0.01488 0.01597 0.01689 0.01784 Eigenvalues --- 0.01804 0.01857 0.02012 0.02036 0.02061 Eigenvalues --- 0.02063 0.02127 0.02132 0.02150 0.02169 Eigenvalues --- 0.02172 0.02189 0.02199 0.02206 0.02227 Eigenvalues --- 0.02258 0.02278 0.02318 0.02363 0.02478 Eigenvalues --- 0.02491 0.02508 0.03439 0.03603 0.04738 Eigenvalues --- 0.05529 0.06334 0.06845 0.07399 0.07771 Eigenvalues --- 0.08149 0.08401 0.09481 0.12762 0.13659 Eigenvalues --- 0.15584 0.15850 0.15977 0.15981 0.16000 Eigenvalues --- 0.16002 0.16008 0.16011 0.16076 0.16172 Eigenvalues --- 0.16683 0.17564 0.20308 0.22027 0.22456 Eigenvalues --- 0.22913 0.23358 0.23557 0.23766 0.23900 Eigenvalues --- 0.23968 0.24293 0.24823 0.24989 0.25017 Eigenvalues --- 0.25026 0.25180 0.25619 0.25853 0.26658 Eigenvalues --- 0.27330 0.28133 0.31345 0.33184 0.34301 Eigenvalues --- 0.34494 0.34659 0.34963 0.35186 0.35319 Eigenvalues --- 0.35361 0.35423 0.35474 0.35519 0.35648 Eigenvalues --- 0.35831 0.35883 0.36417 0.36842 0.39150 Eigenvalues --- 0.39814 0.41072 0.41636 0.42344 0.42472 Eigenvalues --- 0.43765 0.44429 0.45339 0.45417 0.45949 Eigenvalues --- 0.46324 0.46584 0.46813 0.47609 0.48684 Eigenvalues --- 0.49109 0.50340 0.51600 0.52039 0.52169 Eigenvalues --- 0.53603 0.54201 0.55580 0.56684 0.59792 Eigenvalues --- 0.63551 0.67062 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.07355636D-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: 1.89992 -0.89992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042998 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35698 0.00001 0.00000 0.00002 0.00002 3.35700 R2 3.20477 0.00000 0.00001 0.00000 0.00001 3.20479 R3 2.53743 -0.00001 -0.00000 -0.00001 -0.00001 2.53742 R4 2.57552 0.00001 0.00001 0.00002 0.00003 2.57554 R5 1.82657 -0.00001 0.00001 -0.00001 0.00000 1.82657 R6 2.66563 0.00002 -0.00002 0.00003 0.00001 2.66564 R7 2.56915 0.00000 -0.00001 0.00000 -0.00000 2.56915 R8 2.49173 -0.00000 -0.00001 -0.00000 -0.00001 2.49172 R9 2.55510 0.00000 -0.00001 0.00001 0.00000 2.55510 R10 2.49542 -0.00000 0.00000 -0.00000 -0.00000 2.49542 R11 2.54937 0.00000 0.00001 0.00001 0.00001 2.54939 R12 2.72178 -0.00000 -0.00001 -0.00000 -0.00001 2.72177 R13 2.52992 -0.00000 -0.00000 -0.00000 -0.00001 2.52991 R14 2.53985 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92549 -0.00000 -0.00001 0.00000 -0.00000 2.92548 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96765 -0.00001 0.00004 -0.00004 0.00001 2.96765 R22 2.78903 0.00001 0.00000 0.00002 0.00002 2.78905 R23 2.64296 -0.00000 0.00000 -0.00000 -0.00000 2.64296 R24 2.63790 0.00000 -0.00001 0.00001 -0.00000 2.63789 R25 2.62284 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 -0.00000 0.00001 0.00001 2.64369 R28 2.59637 0.00000 -0.00000 0.00001 0.00000 2.59637 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57811 -0.00000 0.00000 -0.00000 -0.00000 2.57811 R31 2.61942 -0.00000 0.00000 -0.00001 -0.00000 2.61942 R32 2.05008 -0.00000 -0.00000 -0.00000 -0.00001 2.05008 R33 2.63966 0.00000 -0.00000 0.00000 -0.00000 2.63965 R34 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R35 2.78150 0.00000 0.00001 0.00000 0.00001 2.78152 R36 2.64865 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64944 0.00000 0.00000 0.00001 0.00001 2.64945 R38 2.61895 -0.00000 -0.00001 -0.00000 -0.00001 2.61894 R39 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R40 2.64877 0.00000 0.00000 0.00000 0.00001 2.64877 R41 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R42 2.64919 0.00000 -0.00000 0.00000 0.00000 2.64919 R43 2.70267 -0.00000 -0.00000 -0.00001 -0.00001 2.70266 R44 2.61831 -0.00000 -0.00000 -0.00001 -0.00001 2.61830 R45 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R46 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.89726 -0.00000 0.00000 -0.00000 -0.00000 1.89726 A3 1.78677 0.00000 -0.00000 0.00000 0.00000 1.78677 A4 1.78406 0.00000 -0.00001 0.00001 0.00000 1.78406 A5 1.91499 -0.00000 0.00001 -0.00001 -0.00001 1.91498 A6 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A7 2.25883 0.00001 -0.00000 0.00002 0.00001 2.25884 A8 1.96044 0.00000 0.00000 0.00001 0.00001 1.96045 A9 2.01273 -0.00000 0.00001 -0.00001 -0.00000 2.01273 A10 2.15018 0.00000 0.00000 0.00000 0.00001 2.15019 A11 2.12025 0.00000 -0.00001 0.00000 -0.00001 2.12024 A12 1.92620 0.00000 -0.00000 0.00001 0.00000 1.92621 A13 2.21512 0.00000 -0.00001 0.00000 -0.00001 2.21512 A14 2.14186 -0.00000 0.00001 -0.00001 0.00001 2.14186 A15 1.96483 -0.00000 -0.00000 0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00002 0.00000 0.00002 1.87600 A17 1.91017 0.00000 -0.00001 0.00001 0.00000 1.91017 A18 1.91830 0.00000 0.00000 -0.00000 0.00000 1.91830 A19 1.88101 -0.00000 -0.00001 -0.00001 -0.00002 1.88099 A20 1.91344 -0.00000 0.00001 -0.00001 0.00000 1.91345 A21 1.83709 -0.00000 -0.00000 -0.00001 -0.00001 1.83708 A22 1.94608 -0.00000 0.00000 -0.00002 -0.00001 1.94607 A23 1.95619 -0.00000 0.00002 -0.00001 0.00001 1.95619 A24 1.92923 0.00000 -0.00001 0.00002 0.00001 1.92924 A25 1.94924 -0.00000 0.00002 -0.00001 0.00001 1.94925 A26 1.84815 0.00000 -0.00003 0.00002 -0.00001 1.84814 A27 2.09210 0.00000 -0.00002 0.00000 -0.00002 2.09208 A28 2.11967 0.00000 0.00001 0.00001 0.00001 2.11968 A29 2.06976 -0.00000 0.00001 -0.00001 0.00000 2.06976 A30 2.08354 0.00000 -0.00001 0.00000 -0.00001 2.08353 A31 2.13136 -0.00000 0.00000 -0.00001 -0.00001 2.13135 A32 2.06597 0.00000 0.00001 0.00001 0.00002 2.06599 A33 2.06871 -0.00000 0.00000 -0.00000 0.00000 2.06872 A34 2.09048 0.00000 -0.00001 0.00000 -0.00001 2.09047 A35 2.12205 -0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04792 0.00000 0.00000 0.00001 0.00001 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15436 -0.00000 -0.00000 -0.00000 -0.00001 2.15436 A39 2.13482 -0.00000 -0.00000 -0.00002 -0.00002 2.13480 A40 2.06894 -0.00000 0.00000 -0.00001 -0.00000 2.06894 A41 2.11024 -0.00000 -0.00000 -0.00001 -0.00001 2.11023 A42 2.10305 0.00001 -0.00000 0.00002 0.00001 2.10306 A43 2.23291 -0.00000 -0.00001 0.00001 -0.00001 2.23290 A44 2.04325 -0.00000 0.00000 -0.00001 -0.00001 2.04324 A45 2.00695 0.00000 0.00001 0.00000 0.00001 2.00697 A46 1.96438 -0.00000 0.00000 -0.00001 -0.00000 1.96437 A47 2.19008 0.00000 -0.00000 0.00001 0.00000 2.19008 A48 2.12760 0.00000 0.00000 -0.00000 0.00000 2.12760 A49 1.94565 0.00000 -0.00000 0.00000 -0.00000 1.94565 A50 2.10067 0.00000 -0.00001 0.00001 -0.00000 2.10067 A51 2.23681 -0.00000 0.00001 -0.00001 0.00001 2.23682 A52 2.00058 0.00000 0.00000 -0.00000 0.00000 2.00059 A53 2.09206 0.00000 -0.00001 0.00001 -0.00000 2.09206 A54 2.19048 -0.00000 0.00001 -0.00001 0.00000 2.19048 A55 2.12489 0.00000 0.00001 0.00000 0.00001 2.12490 A56 2.08103 -0.00000 -0.00000 -0.00000 -0.00000 2.08103 A57 2.07726 -0.00000 -0.00001 -0.00000 -0.00001 2.07725 A58 2.10712 -0.00000 0.00000 0.00000 0.00001 2.10713 A59 2.10554 0.00000 0.00001 0.00000 0.00001 2.10555 A60 2.07050 -0.00000 -0.00001 -0.00000 -0.00001 2.07048 A61 2.09095 -0.00000 0.00000 -0.00000 0.00000 2.09095 A62 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A63 2.09109 0.00000 -0.00000 0.00000 0.00000 2.09109 A64 2.09294 0.00000 -0.00001 0.00000 -0.00001 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A66 2.09675 -0.00000 0.00000 0.00000 0.00001 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 0.00000 2.09135 A68 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A69 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10103 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A71 2.07511 0.00000 -0.00000 0.00000 -0.00000 2.07511 A72 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A73 3.14034 -0.00000 0.00000 -0.00001 -0.00001 3.14034 A74 3.14138 -0.00000 -0.00001 -0.00000 -0.00001 3.14137 D1 -0.00479 0.00000 -0.00008 0.00013 0.00005 -0.00474 D2 3.08644 0.00000 -0.00007 0.00007 0.00000 3.08644 D3 -0.00213 -0.00000 0.00009 -0.00013 -0.00004 -0.00218 D4 3.12919 -0.00000 0.00011 -0.00004 0.00007 3.12926 D5 -2.89953 -0.00000 -0.00019 0.00002 -0.00017 -2.89970 D6 -0.80711 0.00000 -0.00020 0.00003 -0.00017 -0.80728 D7 1.26138 0.00000 -0.00022 0.00004 -0.00018 1.26120 D8 0.00292 -0.00000 0.00004 -0.00006 -0.00003 0.00289 D9 3.13741 0.00000 0.00001 -0.00000 0.00000 3.13742 D10 -0.00522 0.00000 -0.00004 0.00005 0.00002 -0.00520 D11 3.13542 0.00000 -0.00001 0.00002 0.00001 3.13543 D12 -0.00381 -0.00000 -0.00000 -0.00001 -0.00001 -0.00383 D13 -3.11101 -0.00000 0.00000 -0.00003 -0.00003 -3.11104 D14 0.00053 0.00000 -0.00002 0.00005 0.00003 0.00056 D15 -3.13409 -0.00000 0.00001 -0.00002 -0.00001 -3.13410 D16 0.00601 -0.00000 0.00003 -0.00003 -0.00000 0.00601 D17 -3.13468 0.00000 0.00000 0.00000 0.00001 -3.13467 D18 3.10936 -0.00000 0.00002 -0.00000 0.00002 3.10938 D19 -0.03132 0.00000 -0.00000 0.00003 0.00003 -0.03130 D20 1.78842 0.00000 -0.00004 0.00003 -0.00001 1.78841 D21 -0.32649 0.00000 -0.00005 0.00003 -0.00002 -0.32651 D22 -2.40340 -0.00000 -0.00007 0.00003 -0.00004 -2.40344 D23 -1.31125 0.00000 -0.00003 0.00000 -0.00003 -1.31129 D24 2.85702 0.00000 -0.00004 0.00000 -0.00004 2.85698 D25 0.78011 -0.00000 -0.00006 -0.00000 -0.00006 0.78005 D26 0.01065 -0.00000 0.00004 -0.00008 -0.00004 0.01061 D27 -3.08264 0.00000 0.00003 -0.00003 0.00000 -3.08263 D28 -0.01259 -0.00000 0.00003 -0.00002 0.00001 -0.01258 D29 3.14065 -0.00000 -0.00003 0.00002 -0.00002 3.14063 D30 1.13636 0.00000 -0.00009 0.00001 -0.00007 1.13628 D31 -0.96718 0.00000 -0.00009 0.00003 -0.00006 -0.96724 D32 -3.02004 -0.00000 -0.00006 -0.00001 -0.00006 -3.02011 D33 -3.05625 0.00000 -0.00007 0.00002 -0.00005 -3.05630 D34 1.12339 0.00000 -0.00007 0.00003 -0.00004 1.12336 D35 -0.92947 -0.00000 -0.00003 -0.00001 -0.00004 -0.92951 D36 -0.97181 0.00000 -0.00006 0.00000 -0.00006 -0.97187 D37 -3.07535 0.00000 -0.00006 0.00002 -0.00004 -3.07539 D38 1.15497 -0.00000 -0.00003 -0.00002 -0.00005 1.15493 D39 -0.05598 0.00000 0.00002 0.00002 0.00004 -0.05593 D40 -3.13482 -0.00000 0.00005 -0.00001 0.00004 -3.13477 D41 1.98116 -0.00000 0.00002 0.00002 0.00003 1.98119 D42 -1.09768 -0.00000 0.00005 -0.00002 0.00003 -1.09765 D43 -2.18803 0.00000 0.00002 0.00003 0.00005 -2.18798 D44 1.01631 0.00000 0.00005 0.00000 0.00005 1.01636 D45 0.10838 0.00000 -0.00005 0.00017 0.00012 0.10850 D46 -3.01925 0.00000 -0.00001 0.00012 0.00011 -3.01914 D47 -1.94821 0.00000 -0.00007 0.00019 0.00012 -1.94809 D48 1.20735 0.00000 -0.00003 0.00014 0.00011 1.20746 D49 2.23396 0.00000 -0.00005 0.00016 0.00011 2.23407 D50 -0.89366 0.00000 -0.00001 0.00011 0.00009 -0.89357 D51 -3.10489 -0.00000 0.00004 -0.00001 0.00003 -3.10487 D52 -0.03769 0.00000 -0.00001 -0.00000 -0.00001 -0.03769 D53 -0.02427 0.00000 0.00001 0.00002 0.00003 -0.02424 D54 3.04294 0.00000 -0.00004 0.00003 -0.00001 3.04293 D55 0.06314 -0.00000 -0.00003 -0.00005 -0.00008 0.06306 D56 -3.12493 -0.00000 -0.00008 0.00001 -0.00006 -3.12499 D57 -3.01649 -0.00000 0.00000 -0.00008 -0.00008 -3.01656 D58 0.07863 -0.00000 -0.00004 -0.00002 -0.00006 0.07857 D59 -3.13910 0.00000 0.00002 0.00001 0.00004 -3.13907 D60 -0.06457 0.00000 0.00002 -0.00001 0.00002 -0.06455 D61 0.07408 0.00000 0.00006 0.00001 0.00007 0.07416 D62 -3.13456 0.00000 0.00006 -0.00001 0.00005 -3.13451 D63 -3.11209 -0.00000 -0.00001 -0.00004 -0.00005 -3.11214 D64 0.10320 -0.00000 -0.00003 -0.00003 -0.00006 0.10314 D65 0.09737 -0.00000 -0.00001 -0.00002 -0.00003 0.09735 D66 -2.97051 -0.00000 -0.00003 -0.00001 -0.00004 -2.97055 D67 -0.04221 -0.00000 -0.00003 0.00002 -0.00001 -0.04221 D68 3.02219 0.00000 -0.00000 0.00001 0.00001 3.02220 D69 3.04870 0.00000 0.00001 0.00006 0.00007 3.04877 D70 -0.04530 0.00000 0.00005 -0.00000 0.00005 -0.04525 D71 0.07888 0.00000 0.00007 0.00002 0.00009 0.07897 D72 -3.11750 -0.00000 0.00008 -0.00005 0.00004 -3.11747 D73 -3.07643 0.00000 0.00004 0.00006 0.00010 -3.07633 D74 0.01037 -0.00000 0.00005 0.00000 0.00005 0.01042 D75 0.00881 0.00000 -0.00009 0.00012 0.00003 0.00884 D76 3.13800 0.00000 -0.00002 0.00008 0.00006 3.13806 D77 -3.12151 0.00000 -0.00011 0.00002 -0.00010 -3.12161 D78 0.00768 -0.00000 -0.00005 -0.00002 -0.00007 0.00761 D79 -3.05664 -0.00000 -0.00077 -0.00006 -0.00083 -3.05747 D80 0.08420 -0.00000 -0.00075 -0.00006 -0.00081 0.08339 D81 0.09795 -0.00000 -0.00084 -0.00002 -0.00086 0.09709 D82 -3.04439 -0.00000 -0.00082 -0.00002 -0.00084 -3.04523 D83 -3.13855 -0.00000 -0.00002 0.00000 -0.00002 -3.13856 D84 0.01095 -0.00000 -0.00008 -0.00000 -0.00008 0.01087 D85 0.00379 -0.00000 -0.00003 -0.00000 -0.00003 0.00376 D86 -3.12989 -0.00000 -0.00010 -0.00001 -0.00010 -3.12999 D87 3.13884 0.00000 0.00002 -0.00000 0.00001 3.13886 D88 -0.00187 0.00000 0.00001 -0.00000 0.00001 -0.00186 D89 -0.00348 0.00000 0.00003 0.00000 0.00003 -0.00344 D90 3.13900 0.00000 0.00003 0.00000 0.00003 3.13903 D91 -0.00140 0.00000 0.00001 0.00000 0.00001 -0.00139 D92 -3.14021 -0.00000 -0.00001 -0.00000 -0.00001 -3.14022 D93 3.13244 0.00000 0.00007 0.00000 0.00008 3.13252 D94 -0.00637 0.00000 0.00005 0.00000 0.00005 -0.00631 D95 -0.00136 0.00000 0.00001 -0.00000 0.00001 -0.00135 D96 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 3.13747 0.00000 0.00003 0.00000 0.00004 3.13750 D98 -0.00275 0.00000 0.00002 0.00000 0.00002 -0.00273 D99 0.00167 -0.00000 -0.00001 -0.00000 -0.00001 0.00166 D100 -3.14071 0.00000 -0.00001 0.00000 -0.00001 -3.14071 D101 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00049 0.00000 0.00001 0.00000 0.00001 -0.00049 D103 0.00077 -0.00000 -0.00001 0.00000 -0.00001 0.00076 D104 3.14147 -0.00000 -0.00001 -0.00000 -0.00001 3.14146 D105 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14005 D106 0.00067 -0.00000 -0.00001 -0.00000 -0.00001 0.00066 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002541 0.000006 NO RMS Displacement 0.000430 0.000004 NO Predicted change in Energy=-4.599393D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184190 5.341814 7.723814 2 9 0 -0.329462 7.423801 1.450525 3 9 0 2.958594 10.173330 4.813318 4 8 0 2.719445 5.928529 5.038445 5 1 0 1.769034 5.754290 5.013129 6 7 0 5.160703 6.084879 1.612433 7 7 0 4.921851 8.146307 2.518648 8 7 0 4.749762 7.189505 3.458380 9 7 0 1.884597 7.712778 8.753835 10 7 0 -0.102833 9.172224 15.947943 11 6 0 5.165207 7.432714 1.434519 12 6 0 4.891525 5.970469 2.898144 13 6 0 4.419818 7.539407 4.816013 14 6 0 2.921565 7.320963 5.138712 15 6 0 2.018782 8.108245 4.123149 16 6 0 1.206778 7.408030 3.225141 17 6 0 0.446278 8.113056 2.302652 18 6 0 0.412188 9.511610 2.297176 19 6 0 1.252180 10.166636 3.164971 20 6 0 2.059063 9.501153 4.040939 21 6 0 2.570787 7.837655 6.475974 22 6 0 2.206493 7.113845 7.600592 23 6 0 1.742012 5.489899 9.354343 24 6 0 1.633529 6.829435 9.735200 25 6 0 1.263933 7.309532 11.076631 26 6 0 1.090829 6.429024 12.153314 27 6 0 0.739146 6.903813 13.406937 28 6 0 0.555276 8.279243 13.604584 29 6 0 0.729184 9.168695 12.535037 30 6 0 1.080464 8.683711 11.285589 31 6 0 0.192352 8.772601 14.896989 32 1 0 5.359344 7.903378 0.480396 33 1 0 4.789604 5.053844 3.460711 34 1 0 1.200249 6.325683 3.177919 35 1 0 -0.315645 10.020741 1.667639 36 1 0 2.583434 8.914355 6.608139 37 1 0 1.572534 4.608205 9.956868 38 1 0 1.236661 5.361693 12.023726 39 1 0 0.607879 6.217577 14.236513 40 1 0 0.587185 10.232801 12.690413 41 1 0 1.217239 9.363275 10.451879 42 1 0 4.680292 8.586717 4.956330 43 1 0 5.002953 6.920538 5.503390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071582 0.000000 3 F 5.693350 5.447899 0.000000 4 O 2.800346 4.940126 4.257489 0.000000 5 H 2.773139 4.459047 4.580708 0.966582 0.000000 6 N 6.838183 5.653392 5.640069 4.209720 4.814295 7 N 6.515653 5.407327 3.637129 4.014787 4.678081 8 N 5.309430 5.466708 3.734615 2.865110 3.655383 9 N 2.602339 7.637009 4.768171 4.205311 4.223969 10 N 9.356218 14.604228 11.591135 11.726208 11.608459 11 C 7.267293 5.494699 4.878155 4.607885 5.211290 12 C 5.568838 5.609499 5.006810 3.049685 3.777544 13 C 4.275833 5.821987 3.012097 2.352801 3.201897 14 C 3.338189 4.917568 2.871106 1.410595 1.948990 15 C 4.543709 3.622931 2.371530 2.465737 2.528941 16 C 5.046052 2.347241 3.638413 2.786604 2.499578 17 C 6.331596 1.342745 4.106082 4.174208 3.828857 18 C 7.069341 2.371879 3.640471 5.067195 4.830620 19 C 6.703029 3.600564 2.372539 4.860486 4.811614 20 C 5.556916 4.090316 1.362919 3.767594 3.881784 21 C 2.817052 5.817031 2.893129 2.394442 2.668919 22 C 1.776450 6.659614 4.206542 2.869266 2.955456 23 C 1.695900 8.396507 6.635925 4.446881 4.349342 24 C 2.561624 8.534779 6.096094 4.904116 4.844817 25 C 3.995019 9.757761 7.092412 6.362812 6.280125 26 C 4.690196 10.842348 8.448900 7.316027 7.203990 27 C 6.068433 12.015327 9.458645 8.654734 8.534523 28 C 6.772393 12.216207 9.308591 9.142660 9.036686 29 C 6.317431 11.270838 8.099661 8.405874 8.325776 30 C 5.007267 10.015176 6.901930 7.021688 6.956967 31 C 8.197083 13.524014 10.549624 10.567206 10.454034 32 H 8.313262 5.790825 5.448898 5.625381 6.168839 33 H 5.004514 5.988520 5.602791 2.745883 3.467631 34 H 4.754082 2.555341 4.535492 2.434593 2.004496 35 H 8.051012 2.606036 4.543042 6.109035 5.808683 36 H 3.763931 6.108002 2.224218 3.376033 3.632260 37 H 2.428752 9.159860 7.703757 5.220110 5.078649 38 H 4.403118 10.885661 8.837810 7.163386 7.041735 39 H 6.757734 12.876920 10.486679 9.441753 9.307724 40 H 7.151174 11.621781 8.226527 9.034706 8.966299 41 H 4.954744 9.336928 5.956667 6.584784 6.550516 42 H 4.941548 6.224201 2.345642 3.304184 4.062178 43 H 3.920213 6.716669 3.903365 2.532718 3.472566 6 7 8 9 10 6 N 0.000000 7 N 2.264456 0.000000 8 N 2.190112 1.352103 0.000000 9 N 8.023874 6.949131 6.043577 0.000000 10 N 15.580223 14.375185 13.545037 7.604936 0.000000 11 C 1.359534 1.320519 2.080326 8.025785 15.537619 12 C 1.318560 2.208893 1.349077 6.809285 14.334995 13 C 3.595482 2.428632 1.440299 4.686559 12.126018 14 C 4.356178 3.398099 2.486584 3.781261 11.376011 15 C 4.502152 3.317181 2.957069 4.649479 12.060641 16 C 4.470468 3.853045 3.557372 5.578420 12.911125 17 C 5.178388 4.480905 4.550674 6.621688 13.697348 18 C 5.895741 4.717008 5.055207 6.862378 13.664694 19 C 5.860688 4.238626 4.602443 6.136511 12.892994 20 C 5.214282 3.514048 3.594851 5.043819 12.106144 21 C 5.782207 4.613372 3.778082 2.382247 9.932146 22 C 6.756047 5.853657 4.861261 1.338771 8.902145 23 C 8.484021 7.993410 6.833564 2.306974 7.774222 24 C 8.886769 8.039020 7.017053 1.344027 6.863074 25 C 10.308038 9.344498 8.378733 2.437871 5.391414 26 C 11.304534 10.509643 9.464037 3.719483 4.832099 27 C 12.622644 11.730032 10.730351 4.859819 3.508751 28 C 13.032148 11.915647 11.032983 5.061398 2.592653 29 C 12.184070 10.906503 10.122645 4.213332 3.512861 30 C 10.815370 9.586674 8.772776 2.828271 4.834913 31 C 14.435643 13.265887 12.414426 6.459509 1.162470 32 H 2.151257 2.098782 3.122434 8.975522 16.452670 33 H 2.148692 3.235475 2.136033 6.597436 14.029539 34 H 4.265434 4.195192 3.663863 5.786467 13.148168 35 H 6.744216 5.627530 6.072974 7.770581 14.307074 36 H 6.293276 4.773053 4.193932 2.556594 9.721855 37 H 9.202452 8.891750 7.680380 3.344106 7.715575 38 H 11.149714 10.567934 9.436521 4.079168 5.631507 39 H 13.420626 12.634822 11.587406 5.824551 3.487699 40 H 12.682427 11.252004 10.574456 4.850818 3.494632 41 H 10.219325 8.839758 8.130992 2.460256 5.655600 42 H 4.203764 2.488897 2.049605 4.795907 12.001528 43 H 3.982808 3.227658 2.078104 4.573530 11.841783 11 12 13 14 15 11 C 0.000000 12 C 2.086926 0.000000 13 C 3.464317 2.522359 0.000000 14 C 4.332143 3.274862 1.548099 0.000000 15 C 4.193455 3.784624 2.562930 1.570414 0.000000 16 C 4.344663 3.968737 3.587724 2.570960 1.398596 17 C 4.846113 4.970463 4.736568 3.846777 2.405618 18 C 5.259009 5.741542 5.127887 4.378383 2.807980 19 C 5.077457 5.560921 4.434208 3.844523 2.396405 20 C 4.551922 4.668463 3.165809 2.588869 1.395913 21 C 5.684299 4.655434 2.502665 1.475901 2.431813 22 C 6.846613 5.534412 3.582427 2.571979 3.621695 23 C 8.844004 7.199506 5.653986 4.745069 5.856426 24 C 9.040907 7.622184 5.697883 4.798785 5.768787 25 C 10.402184 9.046555 7.014826 6.164962 7.039791 26 C 11.510887 10.015674 8.133333 7.304231 8.256176 27 C 12.775309 11.337905 9.367779 8.561571 9.448642 28 C 13.041417 11.779701 9.629176 8.842433 9.595244 29 C 12.079463 10.973761 8.709689 7.932608 8.575983 30 C 10.737490 9.603910 7.369948 6.559789 7.246527 31 C 14.413975 13.187359 11.000832 10.236202 10.947733 32 H 1.081464 3.130575 4.451153 5.289790 4.946815 33 H 3.147308 1.080310 2.855102 3.383058 4.176798 34 H 4.470554 3.718866 3.810787 2.792530 2.177380 35 H 6.065639 6.710698 6.204345 5.460466 3.890594 36 H 5.968848 5.268568 2.911100 2.193729 2.672793 37 H 9.670345 7.918147 6.567142 5.691535 6.817749 38 H 11.482765 9.849106 8.174720 7.353982 8.400856 39 H 13.643197 12.123089 10.248118 9.452015 10.384864 40 H 12.469720 11.514484 9.162402 8.423557 8.942104 41 H 10.031266 9.059273 6.733943 5.941844 6.501569 42 H 3.737648 3.335491 1.088299 2.174515 2.829623 43 H 4.104189 2.775311 1.093404 2.150698 3.495854 16 17 18 19 20 16 C 0.000000 17 C 1.387950 0.000000 18 C 2.432599 1.398981 0.000000 19 C 2.759635 2.368600 1.373941 0.000000 20 C 2.402723 2.747641 2.398544 1.364276 0.000000 21 C 3.551481 4.691055 4.992397 4.257419 2.993072 22 C 4.497838 5.671415 6.090569 5.468545 4.288601 23 C 6.444597 7.634542 8.230808 7.773039 6.665053 24 C 6.549638 7.635445 8.000621 7.379042 6.304266 25 C 7.852317 8.848555 9.091394 8.411751 7.411909 26 C 8.982437 10.014338 10.349220 9.735815 8.728464 27 C 10.204993 11.173772 11.416404 10.761370 9.808683 28 C 10.436298 11.303680 11.375266 10.631719 9.757958 29 C 9.486949 10.290584 10.248506 9.437561 8.604000 30 C 8.161749 9.023359 9.051164 8.256694 7.356006 31 C 11.795048 12.614151 12.623381 11.861991 11.039439 32 H 5.002280 5.244311 5.510123 5.403524 5.110989 33 H 4.293522 5.437311 6.355097 6.224264 5.250816 34 H 1.083397 2.128207 3.398070 3.841326 3.400878 35 H 3.401447 2.150124 1.088702 2.172871 3.397318 36 H 3.950806 4.873062 4.863684 3.898185 2.685109 37 H 7.299928 8.493495 9.168460 8.782291 7.692585 38 H 9.033465 10.133804 10.606948 10.077959 9.029748 39 H 11.091716 12.084535 12.386957 11.772393 10.809141 40 H 9.897201 10.602771 10.419698 9.548855 8.804268 41 H 7.486577 8.280539 8.195687 7.331142 6.467444 42 H 4.056060 5.019286 5.113046 4.178165 2.923179 43 H 4.454101 5.694744 6.169975 5.483945 4.179094 21 22 23 24 25 21 C 0.000000 22 C 1.386137 0.000000 23 C 3.805763 2.434869 0.000000 24 C 3.538011 2.228392 1.396845 0.000000 25 C 4.811739 3.606878 2.550667 1.471915 0.000000 26 C 6.033798 4.737190 3.023282 2.510404 1.401608 27 C 7.229469 5.992567 4.407766 3.779828 2.422877 28 C 7.421211 6.335030 5.220472 4.270446 2.798764 29 C 6.471122 5.545593 4.967512 3.758865 2.422683 30 C 5.105808 4.160724 3.790486 2.479501 1.402031 31 C 8.800260 7.748913 6.625594 5.700610 4.228947 32 H 6.612664 7.826942 9.882151 10.034264 11.375643 33 H 4.665250 5.296666 6.649275 7.244498 8.690266 34 H 3.878350 4.603668 6.256218 6.590860 7.960005 35 H 6.018093 7.071857 9.156850 8.892090 9.918410 36 H 1.084855 2.090188 4.469511 3.876561 4.927877 37 H 4.852059 3.497452 1.081269 2.233096 2.940454 38 H 6.219955 4.855381 2.719820 2.747566 2.166058 39 H 8.167229 6.884353 5.064716 4.657053 3.406996 40 H 6.949148 6.185170 5.912538 4.627204 3.407019 41 H 4.468494 3.764094 4.059928 2.665947 2.147174 42 H 2.705628 3.909112 6.129135 5.933668 7.124662 43 H 2.775329 3.500829 5.245026 5.410132 6.722544 26 27 28 29 30 26 C 0.000000 27 C 1.385884 0.000000 28 C 2.411703 1.401671 0.000000 29 C 2.789677 2.426932 1.401892 0.000000 30 C 2.415919 2.790098 2.411878 1.385542 0.000000 31 C 3.718517 2.451858 1.430184 2.454363 3.720061 32 H 12.516028 13.763750 13.980868 12.975122 11.647744 33 H 9.546382 10.897522 11.455606 10.759294 9.389482 34 H 8.976657 10.255713 10.627687 9.790826 8.444463 35 H 11.172645 12.191757 12.094709 10.950708 9.810288 36 H 6.257293 7.325799 7.312116 6.215389 4.918400 37 H 2.893406 4.226975 5.274198 5.306247 4.314786 38 H 1.085014 2.130475 3.387550 3.874562 3.406618 39 H 2.148876 1.084595 2.156981 3.408641 3.874674 40 H 3.874384 3.408616 2.157109 1.084725 2.148612 41 H 3.394214 3.874260 3.398952 2.148396 1.084246 42 H 8.326852 9.475102 9.586585 8.566607 7.282012 43 H 7.730963 8.980332 9.341159 8.530145 7.206144 31 32 33 34 35 31 C 0.000000 32 H 15.339215 0.000000 33 H 12.874484 4.162538 0.000000 34 H 12.014153 5.202290 3.818509 0.000000 35 H 13.297805 6.172380 7.344980 4.269934 0.000000 36 H 8.628002 6.802719 5.447663 4.514513 5.834149 37 H 6.606958 10.723881 7.262795 7.003033 10.078298 38 H 4.580449 12.518193 9.275958 8.898253 11.461454 39 H 2.671524 14.650908 11.617186 11.074976 13.164101 40 H 2.675268 13.314812 11.387243 10.301891 11.061719 41 H 4.599815 10.895816 8.955971 7.882750 8.941190 42 H 10.908385 4.578433 3.837970 4.515055 6.150716 43 H 10.715023 5.130640 2.775356 4.496913 7.253395 36 37 38 39 40 36 H 0.000000 37 H 5.547867 0.000000 38 H 6.615421 2.225412 0.000000 39 H 8.328717 4.672900 2.454451 0.000000 40 H 6.535852 6.330818 4.959232 4.302660 0.000000 41 H 4.103944 4.793950 4.299272 4.958850 2.482756 42 H 2.689356 7.105779 8.497498 10.407650 8.903885 43 H 3.324131 6.078496 7.689586 9.801951 9.062195 41 42 43 41 H 0.000000 42 H 6.541930 0.000000 43 H 6.692244 1.783126 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158015 0.0582843 0.0551712 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2310424977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000660 -0.000346 0.000180 Rot= 1.000000 0.000006 -0.000002 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 329. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3151 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2535 1385. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 7 cycles NFock= 7 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 -0.000004061 -0.000005572 0.000001848 2 9 0.000001069 0.000000054 0.000000907 3 9 0.000002896 0.000000990 0.000002296 4 8 -0.000013782 -0.000019817 0.000002840 5 1 0.000012495 0.000002640 0.000000519 6 7 -0.000003708 -0.000003041 0.000001416 7 7 -0.000000444 -0.000001023 -0.000005710 8 7 -0.000004295 -0.000003340 0.000004777 9 7 0.000000419 -0.000002255 -0.000001920 10 7 0.000000256 0.000000011 0.000002786 11 6 0.000002674 0.000009830 -0.000001445 12 6 0.000002641 -0.000001910 -0.000003473 13 6 0.000002277 -0.000004989 0.000002798 14 6 -0.000007513 0.000033884 -0.000013646 15 6 0.000009975 -0.000017496 0.000009649 16 6 0.000000729 0.000005239 -0.000004091 17 6 -0.000004359 -0.000002848 -0.000001716 18 6 -0.000003054 0.000000770 -0.000000788 19 6 0.000003708 0.000003618 0.000004074 20 6 -0.000008191 0.000000196 -0.000006031 21 6 -0.000000814 -0.000006292 0.000004767 22 6 0.000005198 0.000008046 0.000000147 23 6 0.000005209 -0.000000829 -0.000004439 24 6 -0.000002253 0.000002312 0.000002742 25 6 0.000000169 -0.000000910 0.000000616 26 6 0.000001579 -0.000002775 -0.000002962 27 6 0.000000026 -0.000000494 0.000004109 28 6 0.000000361 -0.000001336 0.000001647 29 6 0.000000239 0.000002934 -0.000000357 30 6 0.000001412 -0.000000016 0.000000334 31 6 0.000002233 -0.000001284 -0.000003905 32 1 -0.000001091 0.000000128 0.000000047 33 1 -0.000000626 0.000002702 0.000000961 34 1 -0.000000950 0.000001166 0.000002150 35 1 -0.000000430 -0.000001188 0.000000516 36 1 -0.000002282 0.000000357 -0.000000954 37 1 0.000001054 0.000000639 -0.000000426 38 1 0.000000110 0.000001480 0.000000954 39 1 0.000001242 0.000000250 -0.000001213 40 1 0.000000786 -0.000001643 -0.000000113 41 1 -0.000000026 -0.000000530 0.000000745 42 1 -0.000000208 -0.000000421 -0.000000503 43 1 -0.000000668 0.000002766 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033884 RMS 0.000005267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016995 RMS 0.000002228 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.91D-09 DEPred=-4.60D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.78D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00064 0.00300 0.00377 0.00957 0.01173 Eigenvalues --- 0.01339 0.01487 0.01562 0.01684 0.01785 Eigenvalues --- 0.01807 0.01861 0.02013 0.02042 0.02060 Eigenvalues --- 0.02064 0.02127 0.02132 0.02169 0.02172 Eigenvalues --- 0.02182 0.02199 0.02206 0.02214 0.02261 Eigenvalues --- 0.02272 0.02292 0.02342 0.02469 0.02491 Eigenvalues --- 0.02495 0.02535 0.03436 0.03943 0.04762 Eigenvalues --- 0.05537 0.06342 0.06914 0.07332 0.07885 Eigenvalues --- 0.08020 0.08182 0.09514 0.12772 0.13236 Eigenvalues --- 0.15578 0.15846 0.15975 0.15981 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16054 0.16211 Eigenvalues --- 0.16605 0.17530 0.20438 0.22001 0.22309 Eigenvalues --- 0.22825 0.23172 0.23569 0.23771 0.23840 Eigenvalues --- 0.24080 0.24227 0.24510 0.24973 0.25012 Eigenvalues --- 0.25036 0.25044 0.25635 0.25858 0.26088 Eigenvalues --- 0.27539 0.28300 0.31420 0.33041 0.34279 Eigenvalues --- 0.34567 0.34886 0.34971 0.35222 0.35316 Eigenvalues --- 0.35362 0.35421 0.35459 0.35521 0.35664 Eigenvalues --- 0.35826 0.35867 0.36442 0.37476 0.39238 Eigenvalues --- 0.39706 0.41050 0.41652 0.42043 0.42364 Eigenvalues --- 0.43754 0.43863 0.44735 0.45417 0.45814 Eigenvalues --- 0.46365 0.46585 0.47010 0.47254 0.48680 Eigenvalues --- 0.49499 0.50403 0.51657 0.52118 0.52538 Eigenvalues --- 0.53600 0.54210 0.55659 0.56745 0.58584 Eigenvalues --- 0.61468 0.69913 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.24156403D-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: 1.80073 -0.80073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036008 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35700 0.00000 0.00002 0.00001 0.00003 3.35703 R2 3.20479 -0.00000 0.00001 -0.00001 0.00001 3.20479 R3 2.53742 -0.00000 -0.00001 -0.00000 -0.00001 2.53741 R4 2.57554 0.00000 0.00002 0.00001 0.00003 2.57557 R5 1.82657 -0.00001 0.00000 -0.00001 -0.00001 1.82656 R6 2.66564 0.00002 0.00001 0.00003 0.00004 2.66567 R7 2.56915 0.00001 -0.00000 0.00001 0.00000 2.56915 R8 2.49172 0.00000 -0.00001 -0.00000 -0.00001 2.49171 R9 2.55510 0.00000 0.00000 0.00001 0.00001 2.55511 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00000 2.49542 R11 2.54939 -0.00000 0.00001 0.00000 0.00001 2.54940 R12 2.72177 0.00000 -0.00001 -0.00000 -0.00001 2.72176 R13 2.52991 -0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 -0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92548 -0.00000 -0.00000 0.00000 0.00000 2.92548 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96765 -0.00001 0.00000 -0.00004 -0.00003 2.96762 R22 2.78905 0.00000 0.00001 0.00001 0.00002 2.78907 R23 2.64296 -0.00000 -0.00000 -0.00000 -0.00000 2.64296 R24 2.63789 0.00000 -0.00000 0.00001 0.00000 2.63790 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00001 2.64370 R28 2.59637 0.00000 0.00000 0.00001 0.00001 2.59638 R29 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R30 2.57811 -0.00000 -0.00000 -0.00000 -0.00001 2.57810 R31 2.61942 -0.00000 -0.00000 -0.00001 -0.00001 2.61941 R32 2.05008 0.00000 -0.00000 -0.00000 -0.00000 2.05008 R33 2.63965 0.00000 -0.00000 0.00000 0.00000 2.63966 R34 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 0.00000 0.00001 0.00000 0.00001 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 0.00000 2.64866 R37 2.64945 0.00000 0.00001 0.00000 0.00001 2.64946 R38 2.61894 0.00000 -0.00001 0.00000 -0.00001 2.61894 R39 2.05038 -0.00000 -0.00000 -0.00000 -0.00001 2.05037 R40 2.64877 -0.00000 0.00001 -0.00000 0.00000 2.64878 R41 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04959 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70266 -0.00000 -0.00001 -0.00000 -0.00001 2.70265 R44 2.61830 -0.00000 -0.00001 -0.00000 -0.00001 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00001 1.55365 A2 1.89726 -0.00000 -0.00000 -0.00001 -0.00001 1.89725 A3 1.78677 0.00000 0.00000 0.00000 0.00001 1.78678 A4 1.78406 0.00000 0.00000 0.00000 0.00001 1.78407 A5 1.91498 -0.00000 -0.00001 -0.00000 -0.00001 1.91498 A6 2.10874 -0.00000 -0.00000 -0.00001 -0.00001 2.10873 A7 2.25884 0.00000 0.00001 0.00001 0.00002 2.25886 A8 1.96045 0.00000 0.00001 0.00000 0.00001 1.96045 A9 2.01273 -0.00000 -0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00001 2.15019 A11 2.12024 0.00000 -0.00000 0.00000 -0.00000 2.12024 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21512 0.00000 -0.00001 0.00001 0.00000 2.21512 A14 2.14186 -0.00000 0.00000 -0.00001 -0.00000 2.14186 A15 1.96482 0.00000 -0.00000 0.00000 -0.00000 1.96482 A16 1.87600 -0.00000 0.00002 -0.00001 0.00000 1.87600 A17 1.91017 0.00000 0.00000 0.00002 0.00002 1.91019 A18 1.91830 0.00000 0.00000 -0.00001 -0.00001 1.91829 A19 1.88099 -0.00000 -0.00002 0.00001 -0.00001 1.88098 A20 1.91345 -0.00000 0.00000 -0.00001 -0.00000 1.91344 A21 1.83708 0.00000 -0.00001 -0.00001 -0.00002 1.83705 A22 1.94607 0.00000 -0.00001 0.00001 0.00000 1.94607 A23 1.95619 -0.00000 0.00001 -0.00003 -0.00002 1.95617 A24 1.92924 -0.00000 0.00001 0.00001 0.00002 1.92927 A25 1.94925 -0.00000 0.00001 -0.00001 -0.00000 1.94925 A26 1.84814 0.00000 -0.00001 0.00003 0.00002 1.84817 A27 2.09208 0.00001 -0.00001 0.00002 0.00001 2.09209 A28 2.11968 -0.00000 0.00001 -0.00001 0.00000 2.11969 A29 2.06976 -0.00000 0.00000 -0.00001 -0.00001 2.06975 A30 2.08353 0.00000 -0.00001 0.00001 0.00000 2.08353 A31 2.13135 -0.00000 -0.00001 -0.00001 -0.00001 2.13134 A32 2.06599 -0.00000 0.00001 0.00000 0.00001 2.06600 A33 2.06872 -0.00000 0.00000 -0.00000 0.00000 2.06872 A34 2.09047 0.00000 -0.00000 0.00000 -0.00000 2.09047 A35 2.12206 -0.00000 0.00000 -0.00000 0.00000 2.12206 A36 2.04793 -0.00000 0.00001 0.00000 0.00001 2.04794 A37 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A38 2.15436 0.00000 -0.00001 0.00000 -0.00000 2.15435 A39 2.13480 -0.00000 -0.00001 -0.00001 -0.00002 2.13478 A40 2.06894 -0.00000 -0.00000 -0.00001 -0.00001 2.06893 A41 2.11023 -0.00000 -0.00001 -0.00001 -0.00001 2.11021 A42 2.10306 0.00000 0.00001 0.00001 0.00003 2.10309 A43 2.23290 -0.00000 -0.00001 -0.00000 -0.00001 2.23289 A44 2.04324 0.00000 -0.00000 0.00000 -0.00000 2.04324 A45 2.00697 0.00000 0.00001 0.00000 0.00002 2.00698 A46 1.96437 -0.00000 -0.00000 -0.00000 -0.00000 1.96437 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12760 0.00000 0.00000 0.00001 0.00001 2.12761 A49 1.94565 0.00000 -0.00000 0.00001 0.00001 1.94565 A50 2.10067 -0.00000 -0.00000 -0.00000 -0.00000 2.10066 A51 2.23682 -0.00000 0.00000 -0.00001 -0.00000 2.23682 A52 2.00059 -0.00000 0.00000 -0.00000 -0.00000 2.00058 A53 2.09206 0.00000 -0.00000 0.00000 0.00000 2.09206 A54 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A55 2.12490 0.00000 0.00001 0.00000 0.00001 2.12492 A56 2.08103 -0.00000 -0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 -0.00001 0.00000 -0.00001 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 0.00000 2.10713 A59 2.10555 0.00000 0.00001 0.00000 0.00001 2.10556 A60 2.07048 -0.00000 -0.00001 -0.00000 -0.00001 2.07047 A61 2.09095 -0.00000 0.00000 -0.00000 0.00000 2.09095 A62 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A63 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A64 2.09293 0.00000 -0.00000 0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 0.00000 2.09135 A68 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09080 A69 2.10103 0.00000 -0.00000 0.00000 -0.00000 2.10103 A70 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07511 -0.00000 -0.00000 -0.00000 -0.00000 2.07510 A72 2.10134 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A73 3.14034 -0.00000 -0.00000 -0.00001 -0.00001 3.14033 A74 3.14137 -0.00000 -0.00001 0.00000 -0.00001 3.14136 D1 -0.00474 -0.00000 0.00004 -0.00012 -0.00008 -0.00482 D2 3.08644 -0.00000 0.00000 -0.00008 -0.00008 3.08636 D3 -0.00218 0.00000 -0.00003 0.00012 0.00009 -0.00209 D4 3.12926 0.00000 0.00006 0.00004 0.00010 3.12936 D5 -2.89970 -0.00000 -0.00014 -0.00002 -0.00016 -2.89986 D6 -0.80728 -0.00000 -0.00013 -0.00001 -0.00014 -0.80743 D7 1.26120 0.00000 -0.00015 0.00002 -0.00013 1.26107 D8 0.00289 -0.00000 -0.00002 0.00001 -0.00001 0.00289 D9 3.13742 -0.00000 0.00000 -0.00001 -0.00000 3.13741 D10 -0.00520 0.00000 0.00001 0.00001 0.00002 -0.00518 D11 3.13543 0.00000 0.00000 -0.00001 -0.00000 3.13543 D12 -0.00383 -0.00000 -0.00001 0.00003 0.00002 -0.00381 D13 -3.11104 -0.00000 -0.00003 0.00000 -0.00002 -3.11106 D14 0.00056 0.00000 0.00002 -0.00003 -0.00001 0.00055 D15 -3.13410 -0.00000 -0.00000 -0.00001 -0.00001 -3.13411 D16 0.00601 -0.00000 -0.00000 -0.00003 -0.00003 0.00598 D17 -3.13467 0.00000 0.00001 -0.00001 -0.00001 -3.13467 D18 3.10938 -0.00000 0.00001 0.00000 0.00002 3.10940 D19 -0.03130 0.00000 0.00002 0.00002 0.00004 -0.03125 D20 1.78841 0.00000 -0.00001 0.00002 0.00001 1.78842 D21 -0.32651 0.00000 -0.00002 0.00004 0.00002 -0.32649 D22 -2.40344 0.00000 -0.00003 0.00004 0.00002 -2.40342 D23 -1.31129 -0.00000 -0.00002 -0.00002 -0.00004 -1.31132 D24 2.85698 -0.00000 -0.00003 0.00001 -0.00003 2.85695 D25 0.78005 0.00000 -0.00005 0.00001 -0.00004 0.78002 D26 0.01061 0.00000 -0.00003 0.00008 0.00004 0.01065 D27 -3.08263 0.00000 0.00000 0.00004 0.00005 -3.08259 D28 -0.01258 0.00000 0.00001 0.00002 0.00002 -0.01256 D29 3.14063 -0.00000 -0.00001 -0.00002 -0.00004 3.14059 D30 1.13628 0.00000 -0.00006 0.00021 0.00015 1.13643 D31 -0.96724 0.00000 -0.00005 0.00019 0.00015 -0.96710 D32 -3.02011 -0.00000 -0.00005 0.00016 0.00010 -3.02001 D33 -3.05630 0.00000 -0.00004 0.00018 0.00014 -3.05616 D34 1.12336 0.00000 -0.00003 0.00017 0.00014 1.12350 D35 -0.92951 -0.00000 -0.00003 0.00013 0.00010 -0.92941 D36 -0.97187 0.00000 -0.00005 0.00018 0.00013 -0.97173 D37 -3.07539 -0.00000 -0.00003 0.00016 0.00013 -3.07526 D38 1.15493 -0.00000 -0.00004 0.00013 0.00009 1.15501 D39 -0.05593 -0.00000 0.00004 -0.00004 -0.00000 -0.05593 D40 -3.13477 -0.00000 0.00003 -0.00003 0.00000 -3.13477 D41 1.98119 0.00000 0.00003 -0.00004 -0.00001 1.98118 D42 -1.09765 0.00000 0.00002 -0.00003 -0.00001 -1.09766 D43 -2.18798 0.00000 0.00004 -0.00003 0.00001 -2.18797 D44 1.01636 0.00000 0.00004 -0.00002 0.00002 1.01638 D45 0.10850 -0.00000 0.00010 0.00006 0.00015 0.10865 D46 -3.01914 -0.00000 0.00009 0.00002 0.00011 -3.01903 D47 -1.94809 0.00000 0.00010 0.00010 0.00020 -1.94789 D48 1.20746 0.00000 0.00009 0.00007 0.00016 1.20761 D49 2.23407 0.00000 0.00008 0.00007 0.00016 2.23423 D50 -0.89357 0.00000 0.00007 0.00004 0.00011 -0.89346 D51 -3.10487 -0.00000 0.00002 -0.00000 0.00002 -3.10485 D52 -0.03769 0.00000 -0.00001 0.00002 0.00002 -0.03768 D53 -0.02424 -0.00000 0.00002 -0.00001 0.00001 -0.02423 D54 3.04293 0.00000 -0.00001 0.00002 0.00001 3.04294 D55 0.06306 0.00000 -0.00006 0.00002 -0.00004 0.06302 D56 -3.12499 0.00000 -0.00005 -0.00001 -0.00006 -3.12505 D57 -3.01656 0.00000 -0.00006 0.00003 -0.00003 -3.01659 D58 0.07857 0.00000 -0.00005 -0.00001 -0.00005 0.07852 D59 -3.13907 -0.00000 0.00003 -0.00001 0.00002 -3.13905 D60 -0.06455 0.00000 0.00001 0.00002 0.00003 -0.06452 D61 0.07416 -0.00000 0.00006 -0.00003 0.00002 0.07418 D62 -3.13451 -0.00000 0.00004 -0.00001 0.00003 -3.13448 D63 -3.11214 0.00000 -0.00004 0.00002 -0.00002 -3.11216 D64 0.10314 0.00000 -0.00005 0.00000 -0.00004 0.10310 D65 0.09735 0.00000 -0.00002 -0.00001 -0.00003 0.09732 D66 -2.97055 -0.00000 -0.00003 -0.00002 -0.00005 -2.97061 D67 -0.04221 -0.00000 -0.00001 -0.00001 -0.00001 -0.04223 D68 3.02220 -0.00000 0.00001 0.00001 0.00001 3.02221 D69 3.04877 -0.00000 0.00005 -0.00002 0.00003 3.04880 D70 -0.04525 0.00000 0.00004 0.00002 0.00006 -0.04520 D71 0.07897 -0.00000 0.00007 -0.00010 -0.00003 0.07895 D72 -3.11747 -0.00000 0.00003 -0.00006 -0.00003 -3.11749 D73 -3.07633 -0.00000 0.00008 -0.00006 0.00002 -3.07631 D74 0.01042 -0.00000 0.00004 -0.00002 0.00001 0.01043 D75 0.00884 -0.00000 0.00002 -0.00011 -0.00008 0.00876 D76 3.13806 -0.00000 0.00005 -0.00006 -0.00002 3.13804 D77 -3.12161 -0.00000 -0.00008 -0.00002 -0.00009 -3.12170 D78 0.00761 0.00000 -0.00006 0.00003 -0.00003 0.00758 D79 -3.05747 -0.00000 -0.00067 -0.00000 -0.00067 -3.05814 D80 0.08339 -0.00000 -0.00065 -0.00001 -0.00066 0.08273 D81 0.09709 -0.00000 -0.00069 -0.00005 -0.00073 0.09636 D82 -3.04523 -0.00000 -0.00067 -0.00005 -0.00073 -3.04596 D83 -3.13856 -0.00000 -0.00001 -0.00000 -0.00002 -3.13858 D84 0.01087 -0.00000 -0.00007 -0.00001 -0.00007 0.01079 D85 0.00376 0.00000 -0.00003 0.00000 -0.00002 0.00374 D86 -3.12999 -0.00000 -0.00008 0.00000 -0.00008 -3.13008 D87 3.13886 0.00000 0.00001 0.00001 0.00002 3.13888 D88 -0.00186 0.00000 0.00001 0.00001 0.00002 -0.00184 D89 -0.00344 0.00000 0.00003 -0.00000 0.00002 -0.00342 D90 3.13903 0.00000 0.00002 -0.00000 0.00002 3.13905 D91 -0.00139 -0.00000 0.00001 -0.00000 0.00001 -0.00138 D92 -3.14022 -0.00000 -0.00001 -0.00000 -0.00001 -3.14023 D93 3.13252 0.00000 0.00006 0.00000 0.00006 3.13258 D94 -0.00631 0.00000 0.00004 0.00000 0.00004 -0.00627 D95 -0.00135 0.00000 0.00001 0.00000 0.00001 -0.00134 D96 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D97 3.13750 0.00000 0.00003 0.00000 0.00003 3.13753 D98 -0.00273 0.00000 0.00002 0.00000 0.00002 -0.00271 D99 0.00166 -0.00000 -0.00001 0.00000 -0.00001 0.00165 D100 -3.14071 0.00000 -0.00001 0.00000 -0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D103 0.00076 0.00000 -0.00001 0.00000 -0.00001 0.00076 D104 3.14146 -0.00000 -0.00001 -0.00000 -0.00001 3.14146 D105 -3.14005 -0.00000 -0.00001 -0.00000 -0.00001 -3.14006 D106 0.00066 -0.00000 -0.00001 -0.00000 -0.00001 0.00064 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002000 0.000006 NO RMS Displacement 0.000360 0.000004 NO Predicted change in Energy=-3.669480D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184385 5.341807 7.723891 2 9 0 -0.329374 7.423528 1.450315 3 9 0 2.958359 10.173306 4.813226 4 8 0 2.719349 5.928497 5.038491 5 1 0 1.768949 5.754223 5.013256 6 7 0 5.160769 6.085184 1.612437 7 7 0 4.921863 8.146520 2.518837 8 7 0 4.749697 7.189625 3.458465 9 7 0 1.884412 7.712771 8.753821 10 7 0 -0.102688 9.172242 15.948012 11 6 0 5.165290 7.433039 1.434654 12 6 0 4.891516 5.970642 2.898115 13 6 0 4.419687 7.539411 4.816107 14 6 0 2.921413 7.320962 5.138704 15 6 0 2.018675 8.108156 4.123059 16 6 0 1.206752 7.407878 3.225028 17 6 0 0.446305 8.112840 2.302445 18 6 0 0.412212 9.511397 2.296869 19 6 0 1.252126 10.166498 3.164691 20 6 0 2.058913 9.501062 4.040779 21 6 0 2.570541 7.837672 6.475944 22 6 0 2.206388 7.113851 7.600596 23 6 0 1.742338 5.489897 9.354458 24 6 0 1.633564 6.829430 9.735242 25 6 0 1.263966 7.309525 11.076679 26 6 0 1.090315 6.428973 12.153238 27 6 0 0.738664 6.903770 13.406862 28 6 0 0.555365 8.279260 13.604644 29 6 0 0.729803 9.168756 12.535217 30 6 0 1.081047 8.683762 11.285767 31 6 0 0.192477 8.772624 14.897050 32 1 0 5.359488 7.903801 0.480594 33 1 0 4.789556 5.053963 3.460581 34 1 0 1.200262 6.325529 3.177871 35 1 0 -0.315553 10.020477 1.667213 36 1 0 2.583030 8.914379 6.608052 37 1 0 1.573147 4.608202 9.957058 38 1 0 1.235637 5.361587 12.023549 39 1 0 0.606963 6.217493 14.236334 40 1 0 0.588243 10.232906 12.690690 41 1 0 1.218222 9.363361 10.452153 42 1 0 4.680160 8.586706 4.956528 43 1 0 5.002768 6.920485 5.503475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071797 0.000000 3 F 5.693364 5.447902 0.000000 4 O 2.800315 4.940125 4.257496 0.000000 5 H 2.773124 4.459158 4.580721 0.966575 0.000000 6 N 6.838227 5.653240 5.639894 4.209861 4.814514 7 N 6.515580 5.407398 3.636953 4.014891 4.678256 8 N 5.309342 5.466658 3.734518 2.865177 3.655491 9 N 2.602347 7.637127 4.768216 4.205286 4.223869 10 N 9.356233 14.604540 11.591186 11.726185 11.608392 11 C 7.267293 5.494694 4.877945 4.608027 5.211520 12 C 5.568852 5.609340 5.006708 3.049803 3.777709 13 C 4.275657 5.821990 3.012123 2.352796 3.201902 14 C 3.338182 4.917555 2.871091 1.410614 1.948995 15 C 4.543803 3.622928 2.371536 2.465740 2.528995 16 C 5.046205 2.347240 3.638419 2.786605 2.499681 17 C 6.331795 1.342741 4.106088 4.174210 3.828964 18 C 7.069558 2.371877 3.640473 5.067203 4.830720 19 C 6.703213 3.600570 2.372541 4.860506 4.811702 20 C 5.557019 4.090301 1.362934 3.767602 3.881829 21 C 2.817061 5.817041 2.893133 2.394445 2.668851 22 C 1.776465 6.659725 4.206561 2.869246 2.955379 23 C 1.695903 8.396809 6.635949 4.446852 4.349323 24 C 2.561632 8.534992 6.096133 4.904088 4.844744 25 C 3.995031 9.758002 7.092464 6.362789 6.280053 26 C 4.690206 10.842380 8.448988 7.315999 7.203830 27 C 6.068443 12.015401 9.458726 8.654704 8.534376 28 C 6.772414 12.216495 9.308642 9.142641 9.036622 29 C 6.317453 11.271323 8.099675 8.405860 8.325789 30 C 5.007293 10.015667 6.901944 7.021680 6.956997 31 C 8.197098 13.524314 10.549669 10.567182 10.453965 32 H 8.313269 5.790870 5.448649 5.625530 6.169091 33 H 5.004556 5.988276 5.602732 2.745973 3.467741 34 H 4.754210 2.555355 4.535491 2.434577 2.004604 35 H 8.051273 2.606028 4.543044 6.109046 5.808794 36 H 3.763946 6.107944 2.224224 3.376033 3.632174 37 H 2.428749 9.160258 7.703779 5.220083 5.078669 38 H 4.403132 10.885501 8.837939 7.163367 7.041505 39 H 6.757736 12.876860 10.486776 9.441716 9.307523 40 H 7.151197 11.622420 8.226509 9.034694 8.966363 41 H 4.954773 9.337617 5.956642 6.584786 6.550632 42 H 4.941312 6.224303 2.345727 3.304175 4.062182 43 H 3.919917 6.716613 3.903447 2.532637 3.472472 6 7 8 9 10 6 N 0.000000 7 N 2.264453 0.000000 8 N 2.190112 1.352106 0.000000 9 N 8.023897 6.949048 6.043536 0.000000 10 N 15.580200 14.375011 13.544932 7.604933 0.000000 11 C 1.359537 1.320517 2.080331 8.025747 15.537502 12 C 1.318554 2.208895 1.349082 6.809330 14.334997 13 C 3.595481 2.428623 1.440295 4.686498 12.125894 14 C 4.356194 3.398095 2.486579 3.781264 11.376008 15 C 4.502043 3.317152 2.957003 4.649550 12.060762 16 C 4.470371 3.853096 3.557329 5.578506 12.911310 17 C 5.178192 4.480913 4.550593 6.621817 13.697636 18 C 5.895437 4.716896 5.055068 6.862555 13.665059 19 C 5.860384 4.238444 4.602291 6.136688 12.893307 20 C 5.214076 3.513912 3.594740 5.043927 12.106314 21 C 5.782232 4.613329 3.778077 2.382246 9.932134 22 C 6.756077 5.853587 4.861215 1.338769 8.902144 23 C 8.484040 7.993294 6.833448 2.306972 7.774236 24 C 8.886790 8.038914 7.016976 1.344025 6.863079 25 C 10.308053 9.344379 8.378656 2.437874 5.391414 26 C 11.304657 10.509634 9.464076 3.719511 4.832090 27 C 12.622740 11.729990 10.730364 4.859837 3.508743 28 C 13.032143 11.915495 11.032890 5.061399 2.592649 29 C 12.183965 10.906246 10.122447 4.213309 3.512865 30 C 10.815270 9.586426 8.772577 2.828245 4.834911 31 C 14.435623 13.265717 12.414321 6.459504 1.162471 32 H 2.151261 2.098777 3.122437 8.975463 16.452517 33 H 2.148686 3.235474 2.136034 6.597538 14.029619 34 H 4.265438 4.195313 3.663862 5.786512 13.148306 35 H 6.743859 5.627389 6.072814 7.770802 14.307551 36 H 6.293271 4.772990 4.193939 2.556609 9.721853 37 H 9.202457 8.891610 7.680230 3.344102 7.715596 38 H 11.149956 10.568049 9.436684 4.079227 5.631484 39 H 13.420784 12.634842 11.587482 5.824575 3.487691 40 H 12.682243 11.251660 10.574178 4.850781 3.494644 41 H 10.219134 8.839409 8.130690 2.460201 5.655599 42 H 4.203753 2.488879 2.049600 4.795769 12.001301 43 H 3.982822 3.227657 2.078111 4.573468 11.841640 11 12 13 14 15 11 C 0.000000 12 C 2.086929 0.000000 13 C 3.464313 2.522371 0.000000 14 C 4.332150 3.274891 1.548100 0.000000 15 C 4.193386 3.784530 2.562936 1.570396 0.000000 16 C 4.344662 3.968627 3.587726 2.570947 1.398594 17 C 4.846030 4.970285 4.736569 3.846764 2.405619 18 C 5.258777 5.741307 5.127879 4.378369 2.807984 19 C 5.077172 5.560704 4.434208 3.844518 2.396422 20 C 4.551724 4.668317 3.165827 2.588857 1.395914 21 C 5.684281 4.655491 2.502670 1.475911 2.431828 22 C 6.846591 5.534453 3.582341 2.571977 3.621760 23 C 8.843964 7.199501 5.653789 4.745061 5.856551 24 C 9.040862 7.622210 5.697758 4.798783 5.768887 25 C 10.402125 9.046581 7.014711 6.164966 7.039903 26 C 11.510934 10.015812 8.133343 7.304262 8.256227 27 C 12.775324 11.338019 9.367766 8.561594 9.448703 28 C 13.041324 11.779715 9.629056 8.842435 9.595364 29 C 12.079269 10.973674 8.709458 7.932585 8.576157 30 C 10.737308 9.603823 7.369705 6.559768 7.246714 31 C 14.413863 13.187362 11.000706 10.236197 10.947850 32 H 1.081463 3.130576 4.451144 5.289792 4.946750 33 H 3.147309 1.080308 2.855120 3.383097 4.176692 34 H 4.470663 3.718812 3.810777 2.792510 2.177369 35 H 6.065357 6.710428 6.204330 5.460456 3.890600 36 H 5.968793 5.268618 2.911170 2.193733 2.672768 37 H 9.670293 7.918112 6.566898 5.691523 6.817897 38 H 11.482934 9.849363 8.174858 7.354052 8.400865 39 H 13.643273 12.123264 10.248170 9.452047 10.384887 40 H 12.469441 11.514321 9.162092 8.423514 8.942316 41 H 10.030991 9.059091 6.733586 5.941800 6.501823 42 H 3.737632 3.335494 1.088297 2.174508 2.829697 43 H 4.104196 2.775334 1.093402 2.150692 3.495844 16 17 18 19 20 16 C 0.000000 17 C 1.387952 0.000000 18 C 2.432604 1.398984 0.000000 19 C 2.759652 2.368612 1.373945 0.000000 20 C 2.402716 2.747630 2.398531 1.364273 0.000000 21 C 3.551493 4.691076 4.992435 4.257470 2.993102 22 C 4.497924 5.671532 6.090715 5.468686 4.288685 23 C 6.444798 7.634817 8.231116 7.773296 6.665197 24 C 6.549783 7.635653 8.000877 7.379272 6.304399 25 C 7.852475 8.848789 9.091687 8.412014 7.412061 26 C 8.982468 10.014403 10.349356 9.735977 8.728568 27 C 10.205047 11.173872 11.416577 10.761557 9.808797 28 C 10.436476 11.303950 11.375606 10.632016 9.758123 29 C 9.487243 10.291013 10.249002 9.437959 8.604210 30 C 8.162059 9.023798 9.051663 8.257097 7.356225 31 C 11.795227 12.614429 12.623733 11.862293 11.039602 32 H 5.002307 5.244255 5.509878 5.403202 5.110769 33 H 4.293354 5.437080 6.354847 6.224064 5.250689 34 H 1.083395 2.128216 3.398079 3.841341 3.400868 35 H 3.401452 2.150122 1.088701 2.172873 3.397307 36 H 3.950764 4.873019 4.863659 3.898185 2.685105 37 H 7.300182 8.493843 9.168838 8.782594 7.692750 38 H 9.033389 10.133721 10.606944 10.078036 9.029820 39 H 11.091691 12.084529 12.387031 11.772517 10.809223 40 H 9.897580 10.603323 10.420321 9.549336 8.804511 41 H 7.487014 8.281147 8.196354 7.331663 6.467723 42 H 4.056142 5.019386 5.113142 4.178258 2.923283 43 H 4.454055 5.694705 6.169955 5.483961 4.179132 21 22 23 24 25 21 C 0.000000 22 C 1.386133 0.000000 23 C 3.805760 2.434872 0.000000 24 C 3.538008 2.228393 1.396846 0.000000 25 C 4.811739 3.606882 2.550673 1.471919 0.000000 26 C 6.033835 4.737217 3.023270 2.510416 1.401609 27 C 7.229493 5.992585 4.407764 3.779837 2.422878 28 C 7.421205 6.335033 5.220491 4.270455 2.798769 29 C 6.471081 5.545577 4.967541 3.758868 2.422685 30 C 5.105767 4.160710 3.790520 2.479506 1.402036 31 C 8.800247 7.748910 6.625609 5.700614 4.228946 32 H 6.612626 7.826908 9.882114 10.034206 11.375565 33 H 4.665349 5.296756 6.649313 7.244580 8.690356 34 H 3.878341 4.603720 6.256385 6.590962 7.960117 35 H 6.018145 7.072036 9.157227 8.892408 9.918779 36 H 1.084853 2.090192 4.469518 3.876572 4.927890 37 H 4.852054 3.497454 1.081267 2.233094 2.940458 38 H 6.220039 4.855440 2.719789 2.747591 2.166063 39 H 8.167268 6.884376 5.064700 4.657059 3.406994 40 H 6.949080 6.185140 5.912573 4.627204 3.407020 41 H 4.468414 3.764060 4.059970 2.665947 2.147176 42 H 2.705581 3.908957 6.128851 5.933454 7.124452 43 H 2.775366 3.500720 5.244717 5.409961 6.722394 26 27 28 29 30 26 C 0.000000 27 C 1.385881 0.000000 28 C 2.411704 1.401673 0.000000 29 C 2.789676 2.426933 1.401894 0.000000 30 C 2.415920 2.790097 2.411877 1.385538 0.000000 31 C 3.718511 2.451855 1.430178 2.454362 3.720056 32 H 12.516052 13.763738 13.980746 12.974900 11.647539 33 H 9.546587 10.897708 11.455694 10.759282 9.389464 34 H 8.976636 10.255715 10.627819 9.791077 8.444730 35 H 11.172828 12.191989 12.095147 10.951333 9.810906 36 H 6.257358 7.325848 7.312119 6.215339 4.918349 37 H 2.893361 4.226955 5.274223 5.306297 4.314838 38 H 1.085011 2.130462 3.387543 3.874559 3.406621 39 H 2.148870 1.084594 2.156983 3.408642 3.874672 40 H 3.874383 3.408617 2.157110 1.084724 2.148606 41 H 3.394213 3.874257 3.398948 2.148390 1.084243 42 H 8.326790 9.475010 9.586363 8.566250 7.281642 43 H 7.730990 8.980333 9.341016 8.529850 7.205827 31 32 33 34 35 31 C 0.000000 32 H 15.339070 0.000000 33 H 12.874564 4.162537 0.000000 34 H 12.014286 5.202442 3.818355 0.000000 35 H 13.298263 6.172072 7.344696 4.269944 0.000000 36 H 8.627996 6.802627 5.447766 4.514458 5.834134 37 H 6.606980 10.723839 7.262796 7.003259 10.078762 38 H 4.580433 12.518339 9.276281 8.898115 11.461463 39 H 2.671524 14.650956 11.617433 11.074894 13.164213 40 H 2.675271 13.314502 11.387159 10.302227 11.062505 41 H 4.599808 10.895522 8.955860 7.883142 8.942004 42 H 10.908155 4.578409 3.837980 4.515111 6.150808 43 H 10.714876 5.130643 2.775388 4.496827 7.253371 36 37 38 39 40 36 H 0.000000 37 H 5.547871 0.000000 38 H 6.615542 2.225284 0.000000 39 H 8.328788 4.672850 2.454429 0.000000 40 H 6.535761 6.330883 4.959228 4.302662 0.000000 41 H 4.103827 4.794020 4.299277 4.958845 2.482747 42 H 2.689398 7.105444 8.497583 10.407637 8.903428 43 H 3.324280 6.078104 7.689785 9.802046 9.061800 41 42 43 41 H 0.000000 42 H 6.541415 0.000000 43 H 6.691774 1.783121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158084 0.0582831 0.0551708 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2293157980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000485 -0.000272 0.000139 Rot= 1.000000 0.000005 -0.000002 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3338 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2511 1715. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 7 cycles NFock= 7 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 0.000000754 -0.000000733 0.000005945 2 9 -0.000000588 -0.000001700 -0.000001679 3 9 -0.000002447 -0.000004453 -0.000002206 4 8 -0.000006229 -0.000010330 0.000001601 5 1 0.000005427 0.000001463 -0.000001115 6 7 -0.000000467 -0.000002391 -0.000003657 7 7 -0.000002360 -0.000000944 -0.000003409 8 7 0.000002480 -0.000004323 -0.000000666 9 7 0.000002118 -0.000000729 -0.000001178 10 7 0.000000873 -0.000000025 0.000001656 11 6 0.000001570 0.000006802 0.000000835 12 6 -0.000002499 0.000002743 0.000001249 13 6 -0.000002028 -0.000002578 0.000003432 14 6 -0.000008653 0.000022793 -0.000005562 15 6 0.000007317 -0.000014174 0.000006894 16 6 0.000000962 0.000005738 -0.000004926 17 6 -0.000001117 0.000001361 0.000001407 18 6 -0.000001835 -0.000000446 -0.000000613 19 6 -0.000000726 -0.000000831 0.000002454 20 6 0.000002894 0.000005378 0.000001888 21 6 0.000001030 -0.000007704 -0.000001632 22 6 0.000001346 0.000003268 0.000000402 23 6 0.000000073 0.000000017 -0.000009106 24 6 -0.000000096 0.000001460 0.000007340 25 6 0.000000602 0.000002080 -0.000000462 26 6 0.000002112 -0.000001876 -0.000005168 27 6 -0.000000563 0.000003135 0.000005169 28 6 0.000001917 -0.000003368 -0.000002325 29 6 -0.000000697 0.000002446 0.000003395 30 6 0.000002005 -0.000005368 -0.000002449 31 6 0.000000416 -0.000000269 0.000000316 32 1 -0.000000677 0.000000069 -0.000001202 33 1 -0.000000790 0.000000987 0.000002060 34 1 -0.000002013 0.000000394 0.000002241 35 1 -0.000001262 -0.000000910 0.000000595 36 1 -0.000002254 0.000001647 0.000000089 37 1 0.000000572 -0.000001026 -0.000000167 38 1 0.000000472 0.000000063 0.000000306 39 1 0.000001070 -0.000000069 -0.000000216 40 1 0.000000619 -0.000001062 0.000000260 41 1 0.000000244 0.000000201 -0.000000320 42 1 0.000000514 0.000001573 -0.000001679 43 1 -0.000000085 0.000001691 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022793 RMS 0.000003803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011791 RMS 0.000001795 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= -4.05D-09 DEPred=-3.67D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.56D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00054 0.00344 0.00380 0.00939 0.01138 Eigenvalues --- 0.01270 0.01493 0.01543 0.01710 0.01785 Eigenvalues --- 0.01812 0.01881 0.02013 0.02043 0.02060 Eigenvalues --- 0.02064 0.02127 0.02132 0.02169 0.02172 Eigenvalues --- 0.02183 0.02199 0.02206 0.02215 0.02264 Eigenvalues --- 0.02294 0.02318 0.02423 0.02473 0.02495 Eigenvalues --- 0.02538 0.02682 0.03454 0.04240 0.04787 Eigenvalues --- 0.05530 0.06333 0.06486 0.07159 0.07789 Eigenvalues --- 0.07990 0.08180 0.09555 0.12815 0.13172 Eigenvalues --- 0.15571 0.15861 0.15975 0.15980 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16025 0.16194 Eigenvalues --- 0.16513 0.17620 0.20543 0.21539 0.22067 Eigenvalues --- 0.22630 0.22995 0.23563 0.23602 0.23786 Eigenvalues --- 0.24005 0.24118 0.24463 0.24934 0.25017 Eigenvalues --- 0.25033 0.25050 0.25628 0.25859 0.25965 Eigenvalues --- 0.27723 0.28452 0.31513 0.33256 0.34249 Eigenvalues --- 0.34579 0.34872 0.34951 0.35250 0.35315 Eigenvalues --- 0.35360 0.35382 0.35463 0.35519 0.35685 Eigenvalues --- 0.35834 0.35897 0.36450 0.37917 0.39446 Eigenvalues --- 0.39938 0.40825 0.41444 0.41686 0.42362 Eigenvalues --- 0.43408 0.43808 0.44595 0.45402 0.45969 Eigenvalues --- 0.46357 0.46591 0.46857 0.47485 0.48704 Eigenvalues --- 0.49790 0.50596 0.51624 0.52139 0.53606 Eigenvalues --- 0.54157 0.54631 0.55408 0.56503 0.58619 Eigenvalues --- 0.61464 0.70809 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.07229090D-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: 1.47443 -0.47443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026125 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35703 0.00000 0.00001 0.00000 0.00002 3.35705 R2 3.20479 -0.00001 0.00000 -0.00001 -0.00001 3.20478 R3 2.53741 0.00000 -0.00000 0.00000 -0.00000 2.53741 R4 2.57557 -0.00000 0.00001 -0.00000 0.00001 2.57558 R5 1.82656 -0.00001 -0.00001 -0.00001 -0.00001 1.82655 R6 2.66567 0.00001 0.00002 0.00002 0.00004 2.66571 R7 2.56915 0.00000 0.00000 0.00001 0.00001 2.56916 R8 2.49171 0.00000 -0.00001 -0.00000 -0.00001 2.49170 R9 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R10 2.49542 -0.00000 -0.00000 -0.00000 -0.00001 2.49541 R11 2.54940 -0.00000 0.00000 -0.00000 0.00000 2.54940 R12 2.72176 0.00000 -0.00000 0.00000 -0.00000 2.72176 R13 2.52991 -0.00000 -0.00000 -0.00000 -0.00000 2.52990 R14 2.53984 0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 -0.00000 0.00000 -0.00000 2.04148 R18 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 R19 2.05658 0.00000 -0.00000 0.00000 -0.00000 2.05658 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96762 -0.00001 -0.00002 -0.00003 -0.00005 2.96757 R22 2.78907 -0.00000 0.00001 0.00000 0.00001 2.78908 R23 2.64296 -0.00000 -0.00000 -0.00000 -0.00000 2.64296 R24 2.63790 -0.00000 0.00000 0.00000 0.00001 2.63790 R25 2.62285 -0.00000 0.00000 -0.00000 0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64370 -0.00000 0.00000 -0.00000 0.00000 2.64370 R28 2.59638 0.00000 0.00000 0.00000 0.00001 2.59639 R29 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61941 -0.00000 -0.00000 -0.00000 -0.00001 2.61941 R32 2.05008 0.00000 -0.00000 0.00000 -0.00000 2.05007 R33 2.63966 0.00000 0.00000 0.00000 0.00000 2.63966 R34 2.04330 0.00000 -0.00000 0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 0.00000 2.64947 R38 2.61894 0.00000 -0.00000 0.00000 0.00000 2.61894 R39 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R40 2.64878 -0.00000 0.00000 -0.00000 0.00000 2.64878 R41 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64920 R43 2.70265 0.00000 -0.00000 0.00000 -0.00000 2.70264 R44 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 A1 1.55365 0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.89725 -0.00000 -0.00000 -0.00000 -0.00001 1.89724 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 -0.00000 0.00000 0.00000 1.91498 A6 2.10873 0.00000 -0.00001 -0.00000 -0.00001 2.10872 A7 2.25886 -0.00000 0.00001 -0.00000 0.00001 2.25887 A8 1.96045 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 -0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12024 0.00000 -0.00000 -0.00000 -0.00000 2.12024 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21512 0.00000 0.00000 0.00001 0.00001 2.21513 A14 2.14186 -0.00000 -0.00000 -0.00001 -0.00001 2.14185 A15 1.96482 0.00000 -0.00000 -0.00000 -0.00000 1.96482 A16 1.87600 -0.00000 0.00000 0.00000 0.00000 1.87601 A17 1.91019 0.00000 0.00001 -0.00000 0.00001 1.91020 A18 1.91829 0.00000 -0.00000 0.00001 0.00001 1.91830 A19 1.88098 -0.00000 -0.00000 -0.00001 -0.00001 1.88097 A20 1.91344 -0.00000 -0.00000 -0.00000 -0.00000 1.91344 A21 1.83705 0.00000 -0.00001 -0.00001 -0.00002 1.83703 A22 1.94607 0.00000 0.00000 0.00000 0.00001 1.94608 A23 1.95617 -0.00000 -0.00001 -0.00001 -0.00002 1.95615 A24 1.92927 -0.00000 0.00001 0.00001 0.00002 1.92928 A25 1.94925 -0.00000 -0.00000 -0.00001 -0.00001 1.94924 A26 1.84817 0.00000 0.00001 0.00002 0.00003 1.84820 A27 2.09209 0.00001 0.00000 0.00002 0.00002 2.09211 A28 2.11969 -0.00001 0.00000 -0.00001 -0.00001 2.11968 A29 2.06975 -0.00000 -0.00000 -0.00001 -0.00001 2.06974 A30 2.08353 0.00000 0.00000 0.00001 0.00001 2.08353 A31 2.13134 -0.00000 -0.00001 -0.00000 -0.00001 2.13133 A32 2.06600 -0.00000 0.00001 -0.00000 0.00000 2.06600 A33 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A34 2.09047 0.00000 -0.00000 0.00000 0.00000 2.09047 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04794 -0.00000 0.00000 -0.00000 0.00000 2.04794 A37 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07836 A38 2.15435 0.00000 -0.00000 0.00000 0.00000 2.15436 A39 2.13478 0.00000 -0.00001 -0.00000 -0.00001 2.13477 A40 2.06893 -0.00000 -0.00001 -0.00001 -0.00002 2.06891 A41 2.11021 0.00000 -0.00001 0.00000 -0.00000 2.11021 A42 2.10309 0.00000 0.00001 0.00001 0.00002 2.10311 A43 2.23289 0.00000 -0.00001 0.00000 -0.00000 2.23288 A44 2.04324 -0.00000 -0.00000 0.00000 -0.00000 2.04324 A45 2.00698 -0.00000 0.00001 -0.00000 0.00000 2.00699 A46 1.96437 -0.00000 -0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 -0.00000 -0.00000 -0.00000 2.19008 A48 2.12761 0.00000 0.00000 0.00000 0.00000 2.12761 A49 1.94565 0.00000 0.00000 0.00001 0.00001 1.94566 A50 2.10066 -0.00000 -0.00000 -0.00000 -0.00001 2.10066 A51 2.23682 -0.00000 -0.00000 -0.00000 -0.00000 2.23682 A52 2.00058 -0.00000 -0.00000 -0.00000 -0.00001 2.00058 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A55 2.12492 0.00000 0.00001 0.00000 0.00001 2.12492 A56 2.08102 -0.00000 -0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 -0.00000 0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 0.00000 2.10713 A59 2.10556 0.00000 0.00001 0.00000 0.00001 2.10557 A60 2.07047 -0.00000 -0.00001 -0.00000 -0.00001 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 0.00000 2.09095 A62 2.10114 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A63 2.09109 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 -0.00000 0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 0.00000 2.09677 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 0.00000 -0.00000 0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 -0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00001 3.14032 A74 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D1 -0.00482 0.00000 -0.00004 0.00007 0.00003 -0.00478 D2 3.08636 0.00000 -0.00004 0.00006 0.00002 3.08639 D3 -0.00209 -0.00000 0.00004 -0.00007 -0.00003 -0.00212 D4 3.12936 -0.00000 0.00005 -0.00002 0.00003 3.12939 D5 -2.89986 0.00000 -0.00008 0.00005 -0.00003 -2.89989 D6 -0.80743 -0.00000 -0.00007 0.00005 -0.00002 -0.80745 D7 1.26107 0.00000 -0.00006 0.00007 0.00001 1.26109 D8 0.00289 -0.00000 -0.00000 -0.00001 -0.00002 0.00287 D9 3.13741 0.00000 -0.00000 0.00001 0.00001 3.13742 D10 -0.00518 0.00000 0.00001 -0.00001 -0.00000 -0.00518 D11 3.13543 0.00000 -0.00000 0.00001 0.00001 3.13543 D12 -0.00381 -0.00000 0.00001 -0.00004 -0.00003 -0.00384 D13 -3.11106 -0.00000 -0.00001 -0.00003 -0.00004 -3.11110 D14 0.00055 0.00000 -0.00000 0.00004 0.00003 0.00058 D15 -3.13411 0.00000 -0.00001 0.00001 0.00000 -3.13411 D16 0.00598 0.00000 -0.00001 0.00004 0.00003 0.00600 D17 -3.13467 0.00000 -0.00000 0.00002 0.00001 -3.13466 D18 3.10940 0.00000 0.00001 0.00002 0.00003 3.10943 D19 -0.03125 0.00000 0.00002 0.00000 0.00002 -0.03123 D20 1.78842 0.00000 0.00001 0.00003 0.00004 1.78846 D21 -0.32649 -0.00000 0.00001 0.00002 0.00003 -0.32646 D22 -2.40342 0.00000 0.00001 0.00002 0.00003 -2.40339 D23 -1.31132 0.00000 -0.00002 0.00005 0.00003 -1.31129 D24 2.85695 0.00000 -0.00001 0.00004 0.00002 2.85697 D25 0.78002 0.00000 -0.00002 0.00004 0.00002 0.78004 D26 0.01065 -0.00000 0.00002 -0.00005 -0.00003 0.01063 D27 -3.08259 -0.00000 0.00002 -0.00004 -0.00002 -3.08260 D28 -0.01256 -0.00000 0.00001 -0.00001 0.00000 -0.01256 D29 3.14059 0.00000 -0.00002 0.00001 -0.00001 3.14058 D30 1.13643 0.00000 0.00007 -0.00019 -0.00012 1.13632 D31 -0.96710 0.00000 0.00007 -0.00019 -0.00012 -0.96721 D32 -3.02001 -0.00000 0.00005 -0.00021 -0.00017 -3.02017 D33 -3.05616 0.00000 0.00007 -0.00018 -0.00011 -3.05627 D34 1.12350 -0.00000 0.00007 -0.00018 -0.00011 1.12338 D35 -0.92941 -0.00000 0.00005 -0.00021 -0.00016 -0.92957 D36 -0.97173 0.00000 0.00006 -0.00018 -0.00012 -0.97185 D37 -3.07526 -0.00000 0.00006 -0.00018 -0.00012 -3.07538 D38 1.15501 -0.00000 0.00004 -0.00021 -0.00017 1.15485 D39 -0.05593 -0.00000 -0.00000 -0.00003 -0.00003 -0.05597 D40 -3.13477 -0.00000 0.00000 -0.00002 -0.00002 -3.13479 D41 1.98118 0.00000 -0.00001 -0.00004 -0.00005 1.98113 D42 -1.09766 0.00000 -0.00000 -0.00003 -0.00004 -1.09770 D43 -2.18797 -0.00000 0.00001 -0.00004 -0.00003 -2.18800 D44 1.01638 -0.00000 0.00001 -0.00003 -0.00002 1.01636 D45 0.10865 0.00000 0.00007 0.00006 0.00013 0.10879 D46 -3.01903 -0.00000 0.00005 0.00004 0.00009 -3.01894 D47 -1.94789 0.00000 0.00010 0.00009 0.00019 -1.94770 D48 1.20761 0.00000 0.00007 0.00007 0.00014 1.20775 D49 2.23423 0.00000 0.00008 0.00008 0.00015 2.23438 D50 -0.89346 0.00000 0.00005 0.00005 0.00010 -0.89335 D51 -3.10485 -0.00000 0.00001 -0.00001 0.00000 -3.10485 D52 -0.03768 0.00000 0.00001 0.00002 0.00003 -0.03765 D53 -0.02423 -0.00000 0.00001 -0.00002 -0.00001 -0.02424 D54 3.04294 0.00000 0.00000 0.00001 0.00002 3.04296 D55 0.06302 0.00000 -0.00002 0.00003 0.00001 0.06303 D56 -3.12505 0.00000 -0.00003 0.00002 -0.00001 -3.12507 D57 -3.01659 0.00000 -0.00001 0.00004 0.00002 -3.01657 D58 0.07852 0.00000 -0.00003 0.00002 -0.00000 0.07851 D59 -3.13905 -0.00000 0.00001 -0.00000 0.00001 -3.13904 D60 -0.06452 -0.00000 0.00001 0.00000 0.00002 -0.06451 D61 0.07418 -0.00000 0.00001 -0.00003 -0.00002 0.07416 D62 -3.13448 -0.00000 0.00002 -0.00003 -0.00001 -3.13449 D63 -3.11216 0.00000 -0.00001 0.00002 0.00001 -3.11215 D64 0.10310 0.00000 -0.00002 0.00001 -0.00001 0.10309 D65 0.09732 0.00000 -0.00001 0.00001 -0.00000 0.09732 D66 -2.97061 0.00000 -0.00003 0.00000 -0.00002 -2.97063 D67 -0.04223 0.00000 -0.00001 -0.00001 -0.00001 -0.04224 D68 3.02221 -0.00000 0.00001 0.00000 0.00001 3.02222 D69 3.04880 -0.00000 0.00002 -0.00002 -0.00001 3.04879 D70 -0.04520 -0.00000 0.00003 -0.00001 0.00001 -0.04518 D71 0.07895 -0.00000 -0.00001 -0.00004 -0.00005 0.07890 D72 -3.11749 -0.00000 -0.00001 -0.00005 -0.00006 -3.11755 D73 -3.07631 -0.00000 0.00001 -0.00001 -0.00000 -3.07631 D74 0.01043 -0.00000 0.00001 -0.00002 -0.00001 0.01042 D75 0.00876 0.00000 -0.00004 0.00007 0.00003 0.00878 D76 3.13804 0.00000 -0.00001 0.00005 0.00004 3.13808 D77 -3.12170 0.00000 -0.00004 0.00000 -0.00004 -3.12175 D78 0.00758 -0.00000 -0.00001 -0.00002 -0.00003 0.00755 D79 -3.05814 -0.00000 -0.00032 -0.00009 -0.00040 -3.05855 D80 0.08273 -0.00000 -0.00031 -0.00009 -0.00040 0.08233 D81 0.09636 -0.00000 -0.00035 -0.00007 -0.00042 0.09594 D82 -3.04596 -0.00000 -0.00035 -0.00006 -0.00041 -3.04637 D83 -3.13858 -0.00000 -0.00001 -0.00000 -0.00001 -3.13859 D84 0.01079 -0.00000 -0.00004 -0.00001 -0.00004 0.01075 D85 0.00374 -0.00000 -0.00001 -0.00000 -0.00002 0.00372 D86 -3.13008 -0.00000 -0.00004 -0.00001 -0.00005 -3.13013 D87 3.13888 0.00000 0.00001 0.00000 0.00001 3.13889 D88 -0.00184 0.00000 0.00001 0.00000 0.00001 -0.00183 D89 -0.00342 0.00000 0.00001 0.00000 0.00002 -0.00341 D90 3.13905 0.00000 0.00001 0.00000 0.00001 3.13906 D91 -0.00138 0.00000 0.00000 0.00000 0.00001 -0.00138 D92 -3.14023 -0.00000 -0.00001 -0.00000 -0.00001 -3.14024 D93 3.13258 0.00000 0.00003 0.00001 0.00004 3.13262 D94 -0.00627 0.00000 0.00002 0.00001 0.00003 -0.00624 D95 -0.00134 0.00000 0.00000 0.00000 0.00001 -0.00133 D96 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D97 3.13753 0.00000 0.00001 0.00000 0.00002 3.13755 D98 -0.00271 0.00000 0.00001 0.00000 0.00001 -0.00270 D99 0.00165 -0.00000 -0.00000 -0.00000 -0.00001 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D104 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14006 -0.00000 -0.00001 -0.00000 -0.00001 -3.14007 D106 0.00064 -0.00000 -0.00001 -0.00000 -0.00001 0.00064 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001203 0.000006 NO RMS Displacement 0.000261 0.000004 NO Predicted change in Energy=-2.302945D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184598 5.341878 7.723889 2 9 0 -0.329273 7.423451 1.450041 3 9 0 2.958053 10.173413 4.813192 4 8 0 2.719280 5.928607 5.038468 5 1 0 1.768898 5.754279 5.013204 6 7 0 5.160971 6.084975 1.612743 7 7 0 4.921886 8.146425 2.518844 8 7 0 4.749668 7.189645 3.458583 9 7 0 1.884305 7.712814 8.753805 10 7 0 -0.102546 9.172102 15.948099 11 6 0 5.165475 7.432811 1.434788 12 6 0 4.891578 5.970593 2.898403 13 6 0 4.419534 7.539608 4.816147 14 6 0 2.921251 7.321107 5.138658 15 6 0 2.018538 8.108211 4.122961 16 6 0 1.206729 7.407892 3.224861 17 6 0 0.446298 8.112809 2.302229 18 6 0 0.412121 9.511365 2.296654 19 6 0 1.251935 10.166521 3.164536 20 6 0 2.058686 9.501122 4.040682 21 6 0 2.570302 7.837793 6.475894 22 6 0 2.206314 7.113934 7.600570 23 6 0 1.742560 5.489927 9.354459 24 6 0 1.633618 6.829449 9.735243 25 6 0 1.264025 7.309505 11.076695 26 6 0 1.090070 6.428897 12.153160 27 6 0 0.738441 6.903667 13.406802 28 6 0 0.555464 8.279184 13.604695 29 6 0 0.730193 9.168734 12.535360 30 6 0 1.081413 8.683767 11.285894 31 6 0 0.192600 8.772517 14.897118 32 1 0 5.359757 7.903455 0.480687 33 1 0 4.789583 5.053989 3.460985 34 1 0 1.200303 6.325543 3.177712 35 1 0 -0.315621 10.020398 1.666935 36 1 0 2.582625 8.914504 6.607979 37 1 0 1.573548 4.608213 9.957079 38 1 0 1.235103 5.361484 12.023386 39 1 0 0.606499 6.217344 14.236196 40 1 0 0.588880 10.232903 12.690917 41 1 0 1.218808 9.363406 10.452351 42 1 0 4.679936 8.586937 4.956439 43 1 0 5.002593 6.920817 5.503654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072034 0.000000 3 F 5.693340 5.447897 0.000000 4 O 2.800290 4.940146 4.257481 0.000000 5 H 2.773210 4.459213 4.580703 0.966569 0.000000 6 N 6.837916 5.653385 5.640128 4.209738 4.814421 7 N 6.515422 5.407375 3.637217 4.014810 4.678197 8 N 5.309111 5.466676 3.734665 2.865088 3.655422 9 N 2.602352 7.637317 4.768219 4.205271 4.223893 10 N 9.356242 14.604891 11.591205 11.726167 11.608434 11 C 7.267078 5.494777 4.878239 4.607929 5.211455 12 C 5.568513 5.609441 5.006858 3.049675 3.777605 13 C 4.275502 5.821970 3.012120 2.352789 3.201890 14 C 3.338177 4.917547 2.871050 1.410634 1.949001 15 C 4.543881 3.622929 2.371533 2.465739 2.529001 16 C 5.046375 2.347238 3.638411 2.786623 2.499728 17 C 6.331994 1.342739 4.106085 4.174230 3.829010 18 C 7.069737 2.371878 3.640473 5.067217 4.830754 19 C 6.703338 3.600575 2.372542 4.860519 4.811726 20 C 5.557083 4.090291 1.362941 3.767603 3.881830 21 C 2.817064 5.817079 2.893104 2.394448 2.668846 22 C 1.776474 6.659880 4.206543 2.869233 2.955411 23 C 1.695899 8.397072 6.635931 4.446819 4.349376 24 C 2.561638 8.535242 6.096131 4.904067 4.844785 25 C 3.995036 9.758281 7.092474 6.362769 6.280092 26 C 4.690207 10.842529 8.449018 7.315973 7.203811 27 C 6.068447 12.015587 9.458756 8.654680 8.534367 28 C 6.772423 12.216819 9.308656 9.142623 9.036664 29 C 6.317465 11.271769 8.099668 8.405848 8.325878 30 C 5.007306 10.016109 6.901935 7.021670 6.957096 31 C 8.197106 13.524652 10.549683 10.567162 10.454006 32 H 8.313079 5.790951 5.448989 5.625434 6.169030 33 H 5.004116 5.988399 5.602809 2.745826 3.467611 34 H 4.754383 2.555357 4.535480 2.434597 2.004663 35 H 8.051481 2.606025 4.543049 6.109061 5.808830 36 H 3.763952 6.107922 2.224198 3.376037 3.632145 37 H 2.428742 9.160567 7.703758 5.220046 5.078734 38 H 4.403135 10.885522 8.837993 7.163343 7.041440 39 H 6.757735 12.876961 10.486816 9.441685 9.307480 40 H 7.151210 11.622965 8.226487 9.034686 8.966482 41 H 4.954790 9.338178 5.956610 6.584785 6.550780 42 H 4.941245 6.224202 2.345699 3.304182 4.062181 43 H 3.919641 6.716636 3.903365 2.532666 3.472482 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190112 1.352108 0.000000 9 N 8.023787 6.949075 6.043458 0.000000 10 N 15.580031 14.375041 13.544819 7.604930 0.000000 11 C 1.359541 1.320514 2.080329 8.025738 15.537482 12 C 1.318551 2.208898 1.349084 6.809166 14.334765 13 C 3.595481 2.428618 1.440293 4.686420 12.125782 14 C 4.356195 3.398104 2.486572 3.781267 11.376007 15 C 4.502173 3.317240 2.957065 4.649631 12.060876 16 C 4.470466 3.853088 3.557341 5.578647 12.911522 17 C 5.178382 4.480953 4.550646 6.621985 13.697923 18 C 5.895716 4.717035 5.055174 6.862718 13.665354 19 C 5.860686 4.238661 4.602434 6.136815 12.893524 20 C 5.214319 3.514130 3.594879 5.044004 12.106434 21 C 5.782229 4.613398 3.778081 2.382244 9.932128 22 C 6.755947 5.853572 4.861115 1.338767 8.902142 23 C 8.483736 7.993168 6.833235 2.306969 7.774247 24 C 8.886589 8.038877 7.016835 1.344024 6.863080 25 C 10.307864 9.344367 8.378527 2.437874 5.391415 26 C 11.304464 10.509651 9.463988 3.719526 4.832087 27 C 12.622553 11.730017 10.730275 4.859847 3.508738 28 C 13.031967 11.915509 11.032771 5.061397 2.592647 29 C 12.183797 10.906237 10.122295 4.213293 3.512869 30 C 10.815099 9.586404 8.772417 2.828226 4.834912 31 C 14.435450 13.265738 12.414203 6.459500 1.162471 32 H 2.151264 2.098773 3.122434 8.975499 16.452569 33 H 2.148688 3.235474 2.136030 6.597267 14.029247 34 H 4.265430 4.195224 3.663817 5.786639 13.148501 35 H 6.744149 5.627522 6.072917 7.770994 14.307923 36 H 6.293368 4.773165 4.194032 2.556615 9.721849 37 H 9.202085 8.891437 7.679973 3.344098 7.715613 38 H 11.149769 10.568093 9.436641 4.079262 5.631472 39 H 13.420592 12.634882 11.587414 5.824589 3.487685 40 H 12.682084 11.251640 10.574005 4.850756 3.494653 41 H 10.218974 8.839364 8.130499 2.460163 5.655600 42 H 4.203749 2.488867 2.049600 4.795793 12.001297 43 H 3.982826 3.227649 2.078113 4.573232 11.841332 11 12 13 14 15 11 C 0.000000 12 C 2.086929 0.000000 13 C 3.464307 2.522375 0.000000 14 C 4.332167 3.274876 1.548098 0.000000 15 C 4.193525 3.784615 2.562928 1.570370 0.000000 16 C 4.344727 3.968692 3.587710 2.570941 1.398594 17 C 4.846182 4.970415 4.736555 3.846754 2.405624 18 C 5.259047 5.741490 5.127869 4.378350 2.807992 19 C 5.077499 5.560903 4.434206 3.844497 2.396435 20 C 4.552003 4.668481 3.165832 2.588829 1.395917 21 C 5.684336 4.655448 2.502665 1.475917 2.431843 22 C 6.846545 5.534279 3.582255 2.571977 3.621823 23 C 8.843774 7.199167 5.653641 4.745052 5.856632 24 C 9.040775 7.621962 5.697645 4.798784 5.768977 25 C 10.402062 9.046341 7.014603 6.164968 7.040003 26 C 11.510876 10.015589 8.133312 7.304280 8.256285 27 C 12.775279 11.337796 9.367722 8.561608 9.448771 28 C 13.041288 11.779481 9.628945 8.842435 9.595473 29 C 12.079232 10.973430 8.709279 7.932570 8.576304 30 C 10.737260 9.603576 7.369517 6.559754 7.246867 31 C 14.413834 13.187127 11.000591 10.236194 10.947959 32 H 1.081462 3.130574 4.451136 5.289813 4.946901 33 H 3.147310 1.080307 2.855118 3.383057 4.176742 34 H 4.470617 3.718805 3.810758 2.792511 2.177362 35 H 6.065634 6.710615 6.204318 5.460437 3.890608 36 H 5.968955 5.268664 2.911226 2.193738 2.672754 37 H 9.670044 7.917721 6.566727 5.691510 6.817986 38 H 11.482884 9.849169 8.174908 7.354094 8.400892 39 H 13.643228 12.123050 10.248168 9.452067 10.384929 40 H 12.469410 11.514071 9.161864 8.423487 8.942489 41 H 10.030943 9.058838 6.733326 5.941770 6.502019 42 H 3.737617 3.335500 1.088297 2.174512 2.829647 43 H 4.104185 2.775353 1.093400 2.150683 3.495826 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432605 1.398985 0.000000 19 C 2.759659 2.368619 1.373949 0.000000 20 C 2.402708 2.747622 2.398524 1.364271 0.000000 21 C 3.551529 4.691109 4.992458 4.257483 2.993104 22 C 4.498045 5.671668 6.090839 5.468777 4.288736 23 C 6.444973 7.635034 8.231321 7.773442 6.665271 24 C 6.549955 7.635866 8.001083 7.379426 6.304486 25 C 7.852660 8.849025 9.091922 8.412191 7.412162 26 C 8.982570 10.014532 10.349490 9.736088 8.728636 27 C 10.205168 11.174029 11.416740 10.761687 9.808875 28 C 10.436678 11.304218 11.375879 10.632218 9.758235 29 C 9.487520 10.291382 10.249374 9.438228 8.604355 30 C 8.162342 9.024168 9.052033 8.257367 7.356374 31 C 11.795433 12.614706 12.624016 11.862501 11.039717 32 H 5.002371 5.244418 5.510192 5.403584 5.111084 33 H 4.293420 5.437207 6.355002 6.224213 5.250794 34 H 1.083394 2.128218 3.398081 3.841348 3.400859 35 H 3.401451 2.150120 1.088701 2.172877 3.397302 36 H 3.950754 4.872996 4.863625 3.898151 2.685078 37 H 7.300378 8.494093 9.169075 8.782760 7.692833 38 H 9.033417 10.133750 10.606984 10.078089 9.029864 39 H 11.091762 12.084619 12.387131 11.772606 10.809281 40 H 9.897911 10.603772 10.420776 9.549659 8.804680 41 H 7.487376 8.281622 8.196830 7.332008 6.467910 42 H 4.056066 5.019294 5.113049 4.178181 2.923234 43 H 4.454068 5.694716 6.169945 5.483931 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386130 0.000000 23 C 3.805755 2.434870 0.000000 24 C 3.538007 2.228394 1.396848 0.000000 25 C 4.811738 3.606883 2.550678 1.471920 0.000000 26 C 6.033857 4.737231 3.023266 2.510420 1.401609 27 C 7.229509 5.992595 4.407766 3.779841 2.422879 28 C 7.421200 6.335033 5.220504 4.270458 2.798771 29 C 6.471054 5.545565 4.967559 3.758868 2.422687 30 C 5.105739 4.160697 3.790538 2.479505 1.402037 31 C 8.800238 7.748907 6.625620 5.700614 4.228946 32 H 6.612705 7.826894 9.881956 10.034162 11.375552 33 H 4.665238 5.296491 6.648866 7.244217 8.689992 34 H 3.878376 4.603834 6.256556 6.591122 7.960287 35 H 6.018173 7.072179 9.157473 8.892654 9.919064 36 H 1.084853 2.090192 4.469518 3.876578 4.927896 37 H 4.852047 3.497452 1.081266 2.233094 2.940463 38 H 6.220091 4.855474 2.719776 2.747605 2.166066 39 H 8.167293 6.884389 5.064695 4.657062 3.406993 40 H 6.949036 6.185119 5.912593 4.627201 3.407021 41 H 4.468360 3.764034 4.059991 2.665943 2.147176 42 H 2.705645 3.908961 6.128804 5.933446 7.124453 43 H 2.775272 3.500504 5.244422 5.409684 6.722110 26 27 28 29 30 26 C 0.000000 27 C 1.385882 0.000000 28 C 2.411705 1.401673 0.000000 29 C 2.789677 2.426934 1.401895 0.000000 30 C 2.415919 2.790096 2.411876 1.385537 0.000000 31 C 3.718510 2.451853 1.430176 2.454363 3.720054 32 H 12.516036 13.763741 13.980772 12.974935 11.647558 33 H 9.546239 10.897354 11.455326 10.758906 9.389090 34 H 8.976720 10.255819 10.628006 9.791338 8.444997 35 H 11.172993 12.192192 12.095485 10.951791 9.811355 36 H 6.257396 7.325878 7.312117 6.215303 4.918310 37 H 2.893339 4.226949 5.274242 5.306330 4.314868 38 H 1.085009 2.130455 3.387538 3.874558 3.406622 39 H 2.148868 1.084593 2.156984 3.408643 3.874669 40 H 3.874383 3.408618 2.157111 1.084723 2.148604 41 H 3.394212 3.874255 3.398947 2.148387 1.084243 42 H 8.326889 9.475095 9.586361 8.566155 7.281535 43 H 7.730831 8.980147 9.340716 8.529444 7.205411 31 32 33 34 35 31 C 0.000000 32 H 15.339109 0.000000 33 H 12.874193 4.162538 0.000000 34 H 12.014475 5.202385 3.818380 0.000000 35 H 13.298618 6.172402 7.344858 4.269945 0.000000 36 H 8.627990 6.802821 5.447734 4.514450 5.834102 37 H 6.606998 10.723619 7.262289 7.003453 10.079048 38 H 4.580425 12.518318 9.275968 8.898121 11.461514 39 H 2.671523 14.650954 11.617089 11.074944 13.164341 40 H 2.675274 13.314553 11.386777 10.302542 11.063068 41 H 4.599805 10.895549 8.955485 7.883484 8.942575 42 H 10.908150 4.578390 3.837984 4.515043 6.150710 43 H 10.714569 5.130627 2.775413 4.496862 7.253359 36 37 38 39 40 36 H 0.000000 37 H 5.547870 0.000000 38 H 6.615618 2.225216 0.000000 39 H 8.328832 4.672829 2.454418 0.000000 40 H 6.535697 6.330923 4.959226 4.302663 0.000000 41 H 4.103744 4.794059 4.299278 4.958842 2.482743 42 H 2.689534 7.105371 8.497774 10.407774 8.903263 43 H 3.324239 6.077786 7.689760 9.801929 9.061320 41 42 43 41 H 0.000000 42 H 6.541205 0.000000 43 H 6.691253 1.783117 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158017 0.0582829 0.0551703 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2231570510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000242 -0.000118 0.000046 Rot= 1.000000 0.000002 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2155 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3349 2686. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002847 0.000002505 0.000003936 2 9 -0.000001560 -0.000002012 -0.000002478 3 9 -0.000004634 -0.000004180 -0.000002871 4 8 0.000000398 -0.000000202 0.000002501 5 1 -0.000001324 0.000000103 -0.000000847 6 7 0.000000735 0.000000125 -0.000005643 7 7 0.000002469 -0.000002142 -0.000000715 8 7 -0.000000392 -0.000002138 -0.000002712 9 7 0.000000950 -0.000000062 -0.000000162 10 7 0.000001277 -0.000000260 0.000000260 11 6 -0.000002541 0.000003960 -0.000001579 12 6 -0.000000530 0.000004335 0.000004949 13 6 -0.000002214 -0.000002608 0.000003804 14 6 -0.000009323 0.000009377 -0.000001532 15 6 0.000004314 -0.000009341 0.000002094 16 6 0.000000428 0.000004154 -0.000003250 17 6 0.000000966 0.000003715 0.000003367 18 6 -0.000000766 -0.000001055 -0.000000412 19 6 -0.000003087 -0.000003247 0.000001304 20 6 0.000007147 0.000005847 0.000003216 21 6 0.000002325 -0.000005726 -0.000003948 22 6 0.000003520 -0.000000792 0.000000476 23 6 0.000003187 0.000000006 -0.000007104 24 6 -0.000002291 0.000001099 0.000006513 25 6 0.000000452 0.000002874 -0.000000861 26 6 0.000001903 -0.000000680 -0.000004114 27 6 -0.000000362 0.000003939 0.000003717 28 6 0.000002290 -0.000003451 -0.000003849 29 6 -0.000000603 0.000001035 0.000004312 30 6 0.000001896 -0.000006125 -0.000002767 31 6 -0.000000397 0.000000286 0.000003041 32 1 -0.000000432 0.000000205 -0.000002004 33 1 -0.000000564 0.000000439 0.000001314 34 1 -0.000001925 -0.000000326 0.000001769 35 1 -0.000001487 -0.000000362 0.000000480 36 1 -0.000001931 0.000001587 0.000000621 37 1 0.000000694 -0.000001678 0.000000283 38 1 0.000000854 -0.000000933 -0.000000131 39 1 0.000000946 -0.000000429 0.000000558 40 1 0.000000441 -0.000000378 0.000000475 41 1 0.000000339 0.000000454 -0.000000711 42 1 0.000000004 0.000001610 -0.000001343 43 1 0.000001677 0.000000473 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009377 RMS 0.000002915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007497 RMS 0.000001510 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.62D-09 DEPred=-2.30D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.99D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00058 0.00331 0.00410 0.00854 0.01083 Eigenvalues --- 0.01259 0.01494 0.01534 0.01714 0.01785 Eigenvalues --- 0.01811 0.01884 0.02013 0.02044 0.02060 Eigenvalues --- 0.02064 0.02127 0.02132 0.02168 0.02172 Eigenvalues --- 0.02182 0.02199 0.02203 0.02206 0.02262 Eigenvalues --- 0.02296 0.02306 0.02383 0.02482 0.02503 Eigenvalues --- 0.02527 0.02769 0.03510 0.04468 0.04830 Eigenvalues --- 0.05523 0.06212 0.06354 0.07276 0.07812 Eigenvalues --- 0.08037 0.08201 0.09577 0.12805 0.13454 Eigenvalues --- 0.15569 0.15870 0.15903 0.15979 0.15984 Eigenvalues --- 0.16001 0.16003 0.16009 0.16028 0.16141 Eigenvalues --- 0.16451 0.17655 0.20230 0.21420 0.22043 Eigenvalues --- 0.22616 0.22953 0.23463 0.23574 0.23800 Eigenvalues --- 0.23987 0.24146 0.24509 0.24909 0.25030 Eigenvalues --- 0.25038 0.25058 0.25541 0.25852 0.25998 Eigenvalues --- 0.27663 0.28675 0.31568 0.33303 0.34193 Eigenvalues --- 0.34583 0.34658 0.34954 0.35208 0.35319 Eigenvalues --- 0.35358 0.35392 0.35469 0.35524 0.35681 Eigenvalues --- 0.35853 0.35906 0.36489 0.37223 0.39417 Eigenvalues --- 0.40302 0.40661 0.41504 0.41743 0.42358 Eigenvalues --- 0.43452 0.43928 0.44550 0.45395 0.46087 Eigenvalues --- 0.46343 0.46601 0.46726 0.47671 0.48709 Eigenvalues --- 0.49853 0.50669 0.51592 0.52140 0.53632 Eigenvalues --- 0.53844 0.54517 0.55386 0.56471 0.59520 Eigenvalues --- 0.61846 0.69988 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.30154891D-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: 1.08029 -0.08029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011582 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 3.35705 -0.00000 0.00000 0.00000 0.00000 3.35705 R2 3.20478 -0.00000 -0.00000 -0.00001 -0.00001 3.20477 R3 2.53741 0.00000 -0.00000 0.00000 0.00000 2.53741 R4 2.57558 -0.00001 0.00000 -0.00000 -0.00000 2.57558 R5 1.82655 0.00000 -0.00000 -0.00000 -0.00001 1.82654 R6 2.66571 0.00000 0.00000 0.00002 0.00002 2.66574 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49170 0.00001 -0.00000 0.00000 0.00000 2.49170 R9 2.55511 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54940 -0.00000 0.00000 -0.00000 -0.00000 2.54940 R12 2.72176 0.00000 -0.00000 0.00000 0.00000 2.72176 R13 2.52990 0.00000 -0.00000 0.00000 0.00000 2.52990 R14 2.53984 0.00000 -0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R17 2.04148 0.00000 -0.00000 -0.00000 -0.00000 2.04148 R18 2.92548 0.00000 -0.00000 0.00001 0.00001 2.92549 R19 2.05658 0.00000 -0.00000 0.00000 0.00000 2.05658 R20 2.06623 0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96757 -0.00001 -0.00000 -0.00004 -0.00004 2.96753 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64296 -0.00000 -0.00000 -0.00000 -0.00000 2.64296 R24 2.63790 -0.00000 0.00000 0.00001 0.00001 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64370 -0.00000 0.00000 -0.00000 -0.00000 2.64370 R28 2.59639 -0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 -0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61941 0.00000 -0.00000 -0.00000 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1.78407 0.00000 -0.00000 0.00001 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91497 A6 2.10872 0.00000 -0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 0.00000 0.00000 0.00001 2.25888 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 -0.00000 -0.00000 -0.00000 2.15019 A11 2.12024 0.00000 -0.00000 0.00001 0.00001 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21513 0.00000 0.00000 0.00001 0.00001 2.21514 A14 2.14185 -0.00000 -0.00000 -0.00001 -0.00001 2.14184 A15 1.96482 0.00000 -0.00000 0.00000 0.00000 1.96482 A16 1.87601 -0.00000 0.00000 -0.00001 -0.00001 1.87599 A17 1.91020 -0.00000 0.00000 0.00001 0.00001 1.91021 A18 1.91830 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88097 0.00000 -0.00000 0.00001 0.00001 1.88098 A20 1.91344 0.00000 -0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 0.00000 -0.00000 -0.00000 -0.00001 1.83702 A22 1.94608 -0.00000 0.00000 0.00000 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0.00000 0.00000 2.10557 A60 2.07046 0.00000 -0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 -0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A65 2.09349 0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.09677 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 0.00000 -0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 -0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A73 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00478 -0.00000 0.00000 -0.00002 -0.00002 -0.00480 D2 3.08639 0.00000 0.00000 0.00001 0.00001 3.08640 D3 -0.00212 0.00000 -0.00000 0.00002 0.00002 -0.00211 D4 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0.00003 0.07854 D59 -3.13904 -0.00000 0.00000 -0.00001 -0.00001 -3.13905 D60 -0.06451 -0.00000 0.00000 -0.00001 -0.00001 -0.06451 D61 0.07416 -0.00000 -0.00000 -0.00005 -0.00005 0.07411 D62 -3.13449 -0.00000 -0.00000 -0.00005 -0.00005 -3.13454 D63 -3.11215 0.00000 0.00000 0.00001 0.00001 -3.11215 D64 0.10309 0.00000 -0.00000 0.00000 0.00000 0.10309 D65 0.09732 0.00000 -0.00000 0.00001 0.00001 0.09732 D66 -2.97063 0.00000 -0.00000 0.00001 0.00001 -2.97062 D67 -0.04224 0.00000 -0.00000 0.00001 0.00001 -0.04223 D68 3.02222 0.00000 0.00000 0.00001 0.00001 3.02223 D69 3.04879 0.00000 -0.00000 0.00001 0.00001 3.04880 D70 -0.04518 -0.00000 0.00000 -0.00003 -0.00003 -0.04521 D71 0.07890 -0.00000 -0.00000 -0.00009 -0.00009 0.07880 D72 -3.11755 -0.00000 -0.00000 -0.00006 -0.00006 -3.11762 D73 -3.07631 -0.00000 -0.00000 -0.00006 -0.00006 -3.07637 D74 0.01042 -0.00000 -0.00000 -0.00003 -0.00003 0.01039 D75 0.00878 -0.00000 0.00000 -0.00001 -0.00001 0.00878 D76 3.13808 -0.00000 0.00000 -0.00001 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-0.00624 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 -0.00000 0.00000 3.13755 D98 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 -0.00000 -0.00000 0.00000 -0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-1.225809D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184516 5.341892 7.723884 2 9 0 -0.329113 7.423424 1.449788 3 9 0 2.957943 10.173397 4.813188 4 8 0 2.719148 5.928604 5.038486 5 1 0 1.768768 5.754290 5.013151 6 7 0 5.161003 6.085027 1.612811 7 7 0 4.921982 8.146456 2.518975 8 7 0 4.749640 7.189651 3.458668 9 7 0 1.884226 7.712825 8.753808 10 7 0 -0.102367 9.172080 15.948181 11 6 0 5.165598 7.432873 1.434906 12 6 0 4.891527 5.970615 2.898453 13 6 0 4.419436 7.539586 4.816225 14 6 0 2.921126 7.321118 5.138647 15 6 0 2.018499 8.108189 4.122883 16 6 0 1.206759 7.407876 3.224718 17 6 0 0.446384 8.112790 2.302037 18 6 0 0.412183 9.511345 2.296476 19 6 0 1.251931 10.166501 3.164422 20 6 0 2.058644 9.501104 4.040603 21 6 0 2.570137 7.837808 6.475871 22 6 0 2.206213 7.113949 7.600565 23 6 0 1.742548 5.489936 9.354466 24 6 0 1.633591 6.829457 9.735258 25 6 0 1.264040 7.309506 11.076723 26 6 0 1.090135 6.428893 12.153191 27 6 0 0.738546 6.903659 13.406849 28 6 0 0.555562 8.279172 13.604749 29 6 0 0.730241 9.168728 12.535410 30 6 0 1.081420 8.683765 11.285930 31 6 0 0.192740 8.772500 14.897187 32 1 0 5.359968 7.903538 0.480834 33 1 0 4.789442 5.054002 3.461003 34 1 0 1.200320 6.325526 3.177589 35 1 0 -0.315525 10.020372 1.666713 36 1 0 2.582404 8.914523 6.607943 37 1 0 1.573574 4.608218 9.957093 38 1 0 1.235172 5.361483 12.023411 39 1 0 0.606642 6.217334 14.236246 40 1 0 0.588922 10.232895 12.690974 41 1 0 1.218776 9.363407 10.452382 42 1 0 4.679854 8.586909 4.956545 43 1 0 5.002446 6.920778 5.503756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072156 0.000000 3 F 5.693310 5.447894 0.000000 4 O 2.800254 4.940156 4.257470 0.000000 5 H 2.773263 4.459224 4.580680 0.966565 0.000000 6 N 6.837904 5.653252 5.640094 4.209795 4.814453 7 N 6.515395 5.407396 3.637218 4.014883 4.678262 8 N 5.309062 5.466625 3.734655 2.865129 3.655445 9 N 2.602354 7.637496 4.768204 4.205254 4.223944 10 N 9.356241 14.605225 11.591212 11.726147 11.608501 11 C 7.267068 5.494740 4.878217 4.608007 5.211519 12 C 5.568482 5.609312 5.006829 3.049712 3.777615 13 C 4.275419 5.821951 3.012131 2.352795 3.201891 14 C 3.338170 4.917540 2.871024 1.410646 1.949007 15 C 4.543915 3.622930 2.371531 2.465731 2.528989 16 C 5.046464 2.347237 3.638404 2.786633 2.499740 17 C 6.332093 1.342740 4.106082 4.174240 3.829016 18 C 7.069813 2.371880 3.640473 5.067222 4.830747 19 C 6.703377 3.600576 2.372541 4.860516 4.811708 20 C 5.557107 4.090289 1.362939 3.767598 3.881816 21 C 2.817062 5.817119 2.893075 2.394440 2.668856 22 C 1.776476 6.660008 4.206517 2.869215 2.955459 23 C 1.695893 8.397267 6.635903 4.446781 4.349435 24 C 2.561640 8.535457 6.096115 4.904043 4.844848 25 C 3.995036 9.758535 7.092464 6.362746 6.280155 26 C 4.690204 10.842795 8.449004 7.315942 7.203874 27 C 6.068446 12.015880 9.458748 8.654652 8.534434 28 C 6.772421 12.217121 9.308656 9.142600 9.036728 29 C 6.317466 11.272060 8.099675 8.405833 8.325942 30 C 5.007306 10.016375 6.901937 7.021654 6.957156 31 C 8.197105 13.524973 10.549687 10.567141 10.454072 32 H 8.313079 5.790943 5.448970 5.625521 6.169107 33 H 5.004066 5.988219 5.602767 2.745815 3.467570 34 H 4.754469 2.555356 4.535474 2.434610 2.004678 35 H 8.051565 2.606027 4.543051 6.109064 5.808820 36 H 3.763952 6.107935 2.224171 3.376034 3.632139 37 H 2.428734 9.160777 7.703730 5.220004 5.078793 38 H 4.403132 10.885775 8.837973 7.163308 7.041503 39 H 6.757733 12.877259 10.486805 9.441654 9.307546 40 H 7.151211 11.623260 8.226501 9.034675 8.966543 41 H 4.954790 9.338426 5.956618 6.584775 6.550836 42 H 4.941155 6.224210 2.345735 3.304190 4.062186 43 H 3.919512 6.716609 3.903385 2.532654 3.472471 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190115 1.352110 0.000000 9 N 8.023767 6.949039 6.043411 0.000000 10 N 15.579980 14.374962 13.544738 7.604931 0.000000 11 C 1.359543 1.320513 2.080334 8.025715 15.537420 12 C 1.318553 2.208895 1.349082 6.809137 14.334705 13 C 3.595487 2.428621 1.440295 4.686349 12.125683 14 C 4.356201 3.398130 2.486579 3.781268 11.376010 15 C 4.502108 3.317258 2.957030 4.649711 12.060995 16 C 4.470371 3.853109 3.557297 5.578781 12.911729 17 C 5.178271 4.480979 4.550604 6.622138 13.698191 18 C 5.895620 4.717066 5.055145 6.862851 13.665610 19 C 5.860611 4.238685 4.602411 6.136901 12.893699 20 C 5.214248 3.514132 3.594847 5.044072 12.106553 21 C 5.782230 4.613400 3.778076 2.382245 9.932130 22 C 6.755935 5.853548 4.861076 1.338768 8.902142 23 C 8.483702 7.993112 6.833159 2.306968 7.774250 24 C 8.886561 8.038827 7.016772 1.344024 6.863078 25 C 10.307827 9.344307 8.378456 2.437874 5.391415 26 C 11.304417 10.509576 9.463903 3.719525 4.832088 27 C 12.622504 11.729939 10.730189 4.859848 3.508737 28 C 13.031920 11.915437 11.032693 5.061396 2.592648 29 C 12.183761 10.906177 10.122231 4.213294 3.512869 30 C 10.815067 9.586351 8.772357 2.828226 4.834913 31 C 14.435401 13.265662 12.414123 6.459500 1.162471 32 H 2.151265 2.098776 3.122440 8.975481 16.452511 33 H 2.148694 3.235468 2.136021 6.597227 14.029183 34 H 4.265369 4.195274 3.663794 5.786756 13.148683 35 H 6.744049 5.627556 6.072889 7.771139 14.308227 36 H 6.293374 4.773176 4.194046 2.556613 9.721850 37 H 9.202046 8.891376 7.679890 3.344097 7.715617 38 H 11.149720 10.568015 9.436551 4.079263 5.631472 39 H 13.420537 12.634798 11.587321 5.824589 3.487684 40 H 12.682051 11.251586 10.573948 4.850756 3.494654 41 H 10.218951 8.839324 8.130452 2.460162 5.655601 42 H 4.203745 2.488849 2.049594 4.795703 12.001171 43 H 3.982847 3.227643 2.078121 4.573125 11.841178 11 12 13 14 15 11 C 0.000000 12 C 2.086931 0.000000 13 C 3.464312 2.522378 0.000000 14 C 4.332186 3.274876 1.548101 0.000000 15 C 4.193507 3.784541 2.562915 1.570348 0.000000 16 C 4.344704 3.968588 3.587692 2.570935 1.398592 17 C 4.846152 4.970305 4.736544 3.846745 2.405628 18 C 5.259021 5.741400 5.127869 4.378336 2.807999 19 C 5.077473 5.560833 4.434210 3.844474 2.396439 20 C 4.551966 4.668414 3.165830 2.588805 1.395920 21 C 5.684339 4.655447 2.502653 1.475917 2.431864 22 C 6.846533 5.534256 3.582188 2.571976 3.621880 23 C 8.843738 7.199114 5.653533 4.745040 5.856694 24 C 9.040742 7.621921 5.697553 4.798783 5.769061 25 C 10.402019 9.046292 7.014506 6.164967 7.040099 26 C 11.510821 10.015528 8.133201 7.304275 8.256376 27 C 12.775221 11.337734 9.367613 8.561606 9.448873 28 C 13.041232 11.779424 9.628846 8.842435 9.595583 29 C 12.079187 10.973385 8.709195 7.932575 8.576419 30 C 10.737221 9.603535 7.369436 6.559758 7.246975 31 C 14.413775 13.187069 11.000493 10.236196 10.948074 32 H 1.081462 3.130576 4.451143 5.289837 4.946900 33 H 3.147314 1.080307 2.855111 3.383032 4.176634 34 H 4.470636 3.718722 3.810745 2.792512 2.177357 35 H 6.065607 6.710522 6.204319 5.460422 3.890614 36 H 5.968960 5.268677 2.911252 2.193742 2.672767 37 H 9.670004 7.917660 6.566611 5.691498 6.818046 38 H 11.482828 9.849104 8.174791 7.354087 8.400972 39 H 13.643163 12.122981 10.248051 9.452063 10.385027 40 H 12.469368 11.514031 9.161791 8.423495 8.942608 41 H 10.030914 9.058808 6.733262 5.941778 6.502130 42 H 3.737604 3.335498 1.088297 2.174514 2.829660 43 H 4.104192 2.775377 1.093400 2.150690 3.495811 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432604 1.398984 0.000000 19 C 2.759654 2.368617 1.373950 0.000000 20 C 2.402702 2.747619 2.398525 1.364270 0.000000 21 C 3.551568 4.691144 4.992477 4.257484 2.993109 22 C 4.498148 5.671779 6.090928 5.468829 4.288777 23 C 6.445105 7.635192 8.231453 7.773520 6.665322 24 C 6.550107 7.636045 8.001240 7.379527 6.304559 25 C 7.852830 8.849233 9.092111 8.412317 7.412252 26 C 8.982742 10.014747 10.349684 9.736214 8.728721 27 C 10.205354 11.174265 11.416958 10.761831 9.808972 28 C 10.436871 11.304464 11.376109 10.632374 9.758343 29 C 9.487711 10.291623 10.249601 9.438386 8.604468 30 C 8.162521 9.024390 9.052240 8.257510 7.356478 31 C 11.795634 12.614965 12.624261 11.862668 11.039831 32 H 5.002371 5.244414 5.510188 5.403574 5.111058 33 H 4.293271 5.437053 6.354874 6.224114 5.250705 34 H 1.083394 2.128220 3.398082 3.841344 3.400853 35 H 3.401450 2.150119 1.088700 2.172880 3.397304 36 H 3.950771 4.873005 4.863620 3.898133 2.685076 37 H 7.300515 8.494260 9.169216 8.782844 7.692884 38 H 9.033578 10.133952 10.607164 10.078203 9.029938 39 H 11.091947 12.084857 12.387349 11.772748 10.809375 40 H 9.898104 10.604016 10.421010 9.549826 8.804800 41 H 7.487549 8.281833 8.197029 7.332150 6.468017 42 H 4.056073 5.019309 5.113077 4.178213 2.923258 43 H 4.454045 5.694699 6.169943 5.483937 4.179099 21 22 23 24 25 21 C 0.000000 22 C 1.386127 0.000000 23 C 3.805748 2.434867 0.000000 24 C 3.538007 2.228396 1.396850 0.000000 25 C 4.811739 3.606883 2.550681 1.471918 0.000000 26 C 6.033856 4.737229 3.023268 2.510418 1.401608 27 C 7.229510 5.992596 4.407770 3.779840 2.422879 28 C 7.421201 6.335032 5.220506 4.270455 2.798770 29 C 6.471057 5.545566 4.967563 3.758867 2.422688 30 C 5.105741 4.160697 3.790539 2.479503 1.402036 31 C 8.800240 7.748907 6.625623 5.700612 4.228946 32 H 6.612711 7.826888 9.881930 10.034137 11.375516 33 H 4.665225 5.296454 6.648798 7.244164 8.689934 34 H 3.878409 4.603927 6.256679 6.591259 7.960439 35 H 6.018191 7.072273 9.157623 8.892830 9.919280 36 H 1.084854 2.090187 4.469513 3.876577 4.927896 37 H 4.852041 3.497449 1.081267 2.233096 2.940466 38 H 6.220090 4.855474 2.719779 2.747604 2.166067 39 H 8.167293 6.884389 5.064698 4.657060 3.406993 40 H 6.949040 6.185120 5.912596 4.627199 3.407021 41 H 4.468363 3.764035 4.059992 2.665941 2.147175 42 H 2.705625 3.908881 6.128680 5.933334 7.124333 43 H 2.775262 3.500406 5.244255 5.409541 6.721960 26 27 28 29 30 26 C 0.000000 27 C 1.385884 0.000000 28 C 2.411705 1.401672 0.000000 29 C 2.789679 2.426935 1.401895 0.000000 30 C 2.415919 2.790096 2.411876 1.385538 0.000000 31 C 3.718511 2.451852 1.430177 2.454362 3.720054 32 H 12.515989 13.763690 13.980721 12.974894 11.647524 33 H 9.546169 10.897286 11.455263 10.758855 9.389041 34 H 8.976874 10.255985 10.628176 9.791506 8.445154 35 H 11.173220 12.192447 12.095755 10.952055 9.811591 36 H 6.257396 7.325880 7.312118 6.215304 4.918310 37 H 2.893341 4.226954 5.274244 5.306334 4.314870 38 H 1.085008 2.130456 3.387538 3.874560 3.406622 39 H 2.148869 1.084592 2.156983 3.408643 3.874669 40 H 3.874384 3.408618 2.157111 1.084722 2.148605 41 H 3.394212 3.874255 3.398946 2.148388 1.084243 42 H 8.326754 9.474960 9.586236 8.566047 7.281430 43 H 7.730661 8.979979 9.340563 8.529313 7.205283 31 32 33 34 35 31 C 0.000000 32 H 15.339054 0.000000 33 H 12.874129 4.162542 0.000000 34 H 12.014653 5.202430 3.818232 0.000000 35 H 13.298909 6.172399 7.344726 4.269943 0.000000 36 H 8.627992 6.802824 5.447740 4.514464 5.834093 37 H 6.607002 10.723590 7.262212 7.003580 10.079211 38 H 4.580425 12.518269 9.275894 8.898267 11.461724 39 H 2.671522 14.650896 11.617014 11.075110 13.164599 40 H 2.675274 13.314514 11.386732 10.302709 11.063341 41 H 4.599805 10.895525 8.955446 7.883634 8.942800 42 H 10.908025 4.578377 3.837979 4.515051 6.150741 43 H 10.714415 5.130632 2.775439 4.496836 7.253357 36 37 38 39 40 36 H 0.000000 37 H 5.547865 0.000000 38 H 6.615620 2.225218 0.000000 39 H 8.328834 4.672833 2.454418 0.000000 40 H 6.535698 6.330927 4.959227 4.302663 0.000000 41 H 4.103742 4.794061 4.299279 4.958842 2.482744 42 H 2.689561 7.105240 8.497635 10.407632 8.903167 43 H 3.324282 6.077607 7.689581 9.801750 9.061204 41 42 43 41 H 0.000000 42 H 6.541119 0.000000 43 H 6.691151 1.783115 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158071 0.0582822 0.0551698 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2222683339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000017 0.000007 -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 1477. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3349 2686. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000697 0.000002828 0.000002320 2 9 -0.000001804 -0.000001536 -0.000002028 3 9 -0.000003179 -0.000002840 -0.000002915 4 8 0.000004925 0.000004203 0.000000917 5 1 -0.000004510 -0.000000210 -0.000000665 6 7 0.000001875 0.000001309 -0.000003350 7 7 0.000000693 -0.000000080 0.000000353 8 7 0.000001922 -0.000000574 -0.000003881 9 7 0.000000841 0.000000128 0.000001660 10 7 0.000001288 -0.000000478 -0.000000398 11 6 -0.000002916 0.000000506 -0.000000257 12 6 -0.000002742 0.000002733 0.000003638 13 6 -0.000001626 -0.000000683 0.000001551 14 6 -0.000006195 -0.000000705 0.000000814 15 6 0.000001478 -0.000002641 -0.000000879 16 6 0.000000395 0.000001666 -0.000001346 17 6 0.000000565 0.000003954 0.000003560 18 6 -0.000000116 -0.000001848 -0.000000481 19 6 -0.000003031 -0.000002370 -0.000000377 20 6 0.000004778 0.000003258 0.000005111 21 6 0.000001835 -0.000002164 -0.000002475 22 6 0.000001236 -0.000002706 -0.000000810 23 6 0.000001401 -0.000000142 -0.000003831 24 6 -0.000001060 0.000000905 0.000003424 25 6 0.000000573 0.000001911 -0.000000772 26 6 0.000001214 0.000000271 -0.000001956 27 6 0.000000311 0.000002583 0.000001404 28 6 0.000001768 -0.000002187 -0.000002725 29 6 -0.000000138 -0.000000407 0.000002995 30 6 0.000001413 -0.000004237 -0.000001761 31 6 -0.000000176 0.000000329 0.000003322 32 1 -0.000000466 0.000000472 -0.000001510 33 1 -0.000000389 -0.000000450 0.000000420 34 1 -0.000001191 -0.000000396 0.000000425 35 1 -0.000001308 0.000000038 0.000000210 36 1 -0.000001094 0.000000910 0.000000600 37 1 0.000000654 -0.000001230 0.000000307 38 1 0.000000954 -0.000001101 -0.000000281 39 1 0.000000900 -0.000000543 0.000000846 40 1 0.000000366 0.000000023 0.000000558 41 1 0.000000404 0.000000290 -0.000000588 42 1 -0.000000463 0.000001413 -0.000001080 43 1 0.000001312 -0.000000204 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004868 RMS 0.000001020 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.63D-09 DEPred=-1.23D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.55D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00069 0.00352 0.00397 0.00721 0.01074 Eigenvalues --- 0.01281 0.01493 0.01531 0.01713 0.01785 Eigenvalues --- 0.01812 0.01875 0.02014 0.02040 0.02061 Eigenvalues --- 0.02064 0.02109 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02182 0.02199 0.02206 0.02228 Eigenvalues --- 0.02279 0.02297 0.02399 0.02474 0.02504 Eigenvalues --- 0.02508 0.02874 0.03557 0.04542 0.04806 Eigenvalues --- 0.05542 0.06161 0.06364 0.07329 0.07769 Eigenvalues --- 0.08146 0.08275 0.09512 0.12784 0.13465 Eigenvalues --- 0.15566 0.15822 0.15942 0.15982 0.15987 Eigenvalues --- 0.16002 0.16005 0.16013 0.16054 0.16122 Eigenvalues --- 0.16432 0.17408 0.19473 0.21994 0.22155 Eigenvalues --- 0.22529 0.22951 0.23475 0.23576 0.23809 Eigenvalues --- 0.23953 0.24308 0.24609 0.24884 0.25020 Eigenvalues --- 0.25034 0.25076 0.25488 0.25849 0.26086 Eigenvalues --- 0.27389 0.28212 0.31653 0.33323 0.34088 Eigenvalues --- 0.34372 0.34656 0.34959 0.35191 0.35319 Eigenvalues --- 0.35360 0.35418 0.35474 0.35526 0.35667 Eigenvalues --- 0.35846 0.35910 0.36536 0.36706 0.39354 Eigenvalues --- 0.40003 0.40923 0.41590 0.41832 0.42348 Eigenvalues --- 0.43558 0.44226 0.44529 0.45383 0.45981 Eigenvalues --- 0.46356 0.46576 0.46629 0.47552 0.48730 Eigenvalues --- 0.49368 0.50650 0.51579 0.52142 0.52436 Eigenvalues --- 0.53663 0.54299 0.55407 0.56604 0.60003 Eigenvalues --- 0.62679 0.65708 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.20428681D-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= 6.90962662D-04 Quartic linear search produced a step of 0.51382. Iteration 1 RMS(Cart)= 0.00009766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35705 -0.00000 0.00000 -0.00001 -0.00001 3.35705 R2 3.20477 -0.00000 -0.00001 -0.00000 -0.00001 3.20476 R3 2.53741 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57558 -0.00000 -0.00000 -0.00001 -0.00001 2.57557 R5 1.82654 0.00000 -0.00000 0.00000 0.00000 1.82655 R6 2.66574 -0.00000 0.00001 -0.00001 0.00000 2.66574 R7 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56917 R8 2.49170 0.00000 0.00000 0.00000 0.00001 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R10 2.49541 0.00000 -0.00000 0.00000 -0.00000 2.49541 R11 2.54940 -0.00000 -0.00000 -0.00000 -0.00001 2.54939 R12 2.72176 0.00000 0.00000 0.00000 0.00001 2.72177 R13 2.52990 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92549 0.00000 0.00000 0.00000 0.00001 2.92550 R19 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.96753 -0.00000 -0.00002 -0.00000 -0.00002 2.96750 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64296 0.00000 -0.00000 0.00000 -0.00000 2.64296 R24 2.63791 -0.00000 0.00000 -0.00000 0.00000 2.63791 R25 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 -0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 -0.00000 0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63966 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 -0.00000 -0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.61894 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 0.00000 -0.00000 0.00000 0.00000 2.05037 R40 2.64878 -0.00000 -0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R42 2.64920 -0.00000 0.00000 -0.00000 -0.00000 2.64920 R43 2.70264 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.89723 -0.00000 -0.00000 -0.00000 -0.00001 1.89723 A3 1.78678 -0.00000 -0.00000 0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 0.00000 1.78407 A5 1.91497 0.00000 -0.00000 0.00000 0.00000 1.91498 A6 2.10872 0.00000 -0.00000 0.00000 0.00000 2.10872 A7 2.25888 -0.00000 0.00000 -0.00001 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 -0.00000 0.00000 -0.00000 2.01273 A10 2.15019 -0.00000 -0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00001 2.21514 A14 2.14184 -0.00000 -0.00001 0.00000 -0.00001 2.14183 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87599 -0.00000 -0.00001 -0.00001 -0.00001 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 0.00000 1.91021 A18 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A19 1.88098 0.00000 0.00000 0.00001 0.00001 1.88099 A20 1.91344 0.00000 -0.00000 0.00000 -0.00000 1.91344 A21 1.83702 0.00000 -0.00000 0.00000 -0.00000 1.83702 A22 1.94608 -0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95612 -0.00000 -0.00001 0.00000 -0.00001 1.95611 A24 1.92929 -0.00000 0.00000 -0.00001 -0.00001 1.92928 A25 1.94922 -0.00000 -0.00001 -0.00001 -0.00002 1.94920 A26 1.84824 0.00000 0.00002 0.00001 0.00003 1.84828 A27 2.09213 0.00000 0.00001 0.00000 0.00001 2.09214 A28 2.11967 -0.00000 -0.00000 -0.00000 -0.00001 2.11966 A29 2.06973 -0.00000 -0.00001 0.00000 -0.00000 2.06972 A30 2.08354 0.00000 0.00000 0.00000 0.00001 2.08355 A31 2.13132 0.00000 -0.00000 0.00000 -0.00000 2.13132 A32 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A33 2.06871 -0.00000 -0.00000 0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A36 2.04794 -0.00000 -0.00000 -0.00000 -0.00001 2.04793 A37 2.07836 0.00000 -0.00000 0.00000 0.00000 2.07836 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13477 0.00000 0.00000 0.00001 0.00001 2.13478 A40 2.06891 0.00000 -0.00000 0.00000 -0.00000 2.06891 A41 2.11021 0.00000 0.00000 0.00000 0.00001 2.11021 A42 2.10311 -0.00000 0.00000 -0.00001 -0.00001 2.10311 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23289 A44 2.04324 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00698 -0.00000 -0.00000 -0.00001 -0.00001 2.00698 A46 1.96436 -0.00000 -0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 -0.00000 0.00000 0.00000 2.19008 A48 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10066 -0.00000 -0.00000 -0.00000 -0.00001 2.10065 A51 2.23681 0.00000 -0.00000 0.00000 0.00000 2.23681 A52 2.00057 -0.00000 -0.00000 -0.00000 -0.00001 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 0.00000 0.00000 0.00001 0.00001 2.19049 A55 2.12492 0.00000 -0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 -0.00000 0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 -0.00000 0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 0.00000 2.10557 A60 2.07046 0.00000 -0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 -0.00000 0.00000 -0.00000 2.09095 A62 2.10113 0.00000 -0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 0.00000 2.09293 A65 2.09349 0.00000 -0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 -0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 -0.00000 -0.00000 -0.00000 2.10133 A73 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 A74 3.14136 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 -0.00001 0.00001 0.00000 -0.00480 D2 3.08640 0.00000 0.00000 0.00002 0.00003 3.08642 D3 -0.00211 -0.00000 0.00001 -0.00001 -0.00000 -0.00211 D4 3.12939 -0.00000 0.00000 0.00001 0.00001 3.12940 D5 -2.89987 0.00000 0.00001 0.00002 0.00002 -2.89985 D6 -0.80743 -0.00000 0.00001 0.00001 0.00002 -0.80742 D7 1.26114 0.00000 0.00003 0.00002 0.00005 1.26119 D8 0.00286 0.00000 -0.00000 0.00001 0.00001 0.00287 D9 3.13742 -0.00000 -0.00000 0.00001 0.00000 3.13742 D10 -0.00517 -0.00000 0.00001 -0.00002 -0.00002 -0.00518 D11 3.13543 -0.00000 -0.00000 -0.00000 -0.00000 3.13543 D12 -0.00383 0.00000 0.00001 -0.00002 -0.00001 -0.00384 D13 -3.11110 0.00000 0.00000 -0.00000 -0.00000 -3.11110 D14 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D15 -3.13411 0.00000 -0.00000 0.00001 0.00001 -3.13411 D16 0.00598 0.00000 -0.00001 0.00003 0.00002 0.00600 D17 -3.13466 -0.00000 -0.00000 0.00001 0.00000 -3.13466 D18 3.10943 0.00000 -0.00000 0.00001 0.00001 3.10943 D19 -0.03122 -0.00000 0.00001 -0.00001 -0.00001 -0.03123 D20 1.78850 -0.00000 0.00002 0.00000 0.00002 1.78852 D21 -0.32641 0.00000 0.00002 0.00001 0.00003 -0.32638 D22 -2.40334 0.00000 0.00003 0.00001 0.00004 -2.40330 D23 -1.31127 -0.00000 0.00001 0.00002 0.00003 -1.31124 D24 2.85701 0.00000 0.00002 0.00003 0.00004 2.85705 D25 0.78008 0.00000 0.00002 0.00003 0.00005 0.78013 D26 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D44 1.01632 -0.00000 -0.00002 -0.00003 -0.00005 1.01627 D45 0.10888 0.00000 0.00005 0.00000 0.00005 0.10893 D46 -3.01889 0.00000 0.00003 -0.00000 0.00003 -3.01886 D47 -1.94758 -0.00000 0.00006 0.00000 0.00007 -1.94751 D48 1.20784 -0.00000 0.00005 0.00000 0.00005 1.20789 D49 2.23448 0.00000 0.00006 0.00001 0.00007 2.23455 D50 -0.89328 0.00000 0.00004 0.00001 0.00005 -0.89324 D51 -3.10487 -0.00000 -0.00001 -0.00000 -0.00001 -3.10488 D52 -0.03762 0.00000 0.00001 0.00001 0.00002 -0.03760 D53 -0.02425 -0.00000 -0.00001 -0.00000 -0.00001 -0.02426 D54 3.04299 0.00000 0.00002 0.00001 0.00003 3.04302 D55 0.06303 0.00000 -0.00000 0.00003 0.00003 0.06306 D56 -3.12503 0.00000 0.00002 0.00000 0.00002 -3.12501 D57 -3.01658 0.00000 -0.00000 0.00003 0.00002 -3.01656 D58 0.07854 0.00000 0.00002 -0.00000 0.00002 0.07856 D59 -3.13905 -0.00000 -0.00000 -0.00001 -0.00001 -3.13906 D60 -0.06451 -0.00000 -0.00000 0.00001 0.00000 -0.06451 D61 0.07411 -0.00000 -0.00002 -0.00002 -0.00005 0.07407 D62 -3.13454 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0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D103 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-5.940731D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184473 5.341895 7.723890 2 9 0 -0.328966 7.423355 1.449579 3 9 0 2.957813 10.173387 4.813196 4 8 0 2.719088 5.928603 5.038498 5 1 0 1.768710 5.754283 5.013109 6 7 0 5.161049 6.085089 1.612860 7 7 0 4.922017 8.146506 2.519047 8 7 0 4.749623 7.189688 3.458719 9 7 0 1.884192 7.712823 8.753822 10 7 0 -0.102231 9.172090 15.948239 11 6 0 5.165670 7.432938 1.434977 12 6 0 4.891504 5.970660 2.898489 13 6 0 4.419367 7.539605 4.816270 14 6 0 2.921044 7.321123 5.138642 15 6 0 2.018461 8.108161 4.122831 16 6 0 1.206796 7.407839 3.224606 17 6 0 0.446446 8.112739 2.301895 18 6 0 0.412194 9.511290 2.296353 19 6 0 1.251869 10.166457 3.164362 20 6 0 2.058566 9.501079 4.040573 21 6 0 2.570031 7.837811 6.475861 22 6 0 2.206158 7.113950 7.600569 23 6 0 1.742533 5.489934 9.354475 24 6 0 1.633574 6.829454 9.735277 25 6 0 1.264051 7.309503 11.076747 26 6 0 1.090069 6.428881 12.153196 27 6 0 0.738511 6.903650 13.406863 28 6 0 0.555636 8.279172 13.604791 29 6 0 0.730389 9.168736 12.535472 30 6 0 1.081538 8.683769 11.285982 31 6 0 0.192846 8.772503 14.897239 32 1 0 5.360092 7.903613 0.480919 33 1 0 4.789376 5.054043 3.461026 34 1 0 1.200377 6.325489 3.177478 35 1 0 -0.315496 10.020301 1.666556 36 1 0 2.582250 8.914527 6.607927 37 1 0 1.573583 4.608210 9.957102 38 1 0 1.235013 5.361461 12.023392 39 1 0 0.606545 6.217318 14.236246 40 1 0 0.589154 10.232910 12.691058 41 1 0 1.218950 9.363419 10.452448 42 1 0 4.679766 8.586932 4.956596 43 1 0 5.002368 6.920804 5.503818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072258 0.000000 3 F 5.693286 5.447890 0.000000 4 O 2.800244 4.940168 4.257457 0.000000 5 H 2.773311 4.459237 4.580656 0.966566 0.000000 6 N 6.837911 5.653129 5.640087 4.209828 4.814466 7 N 6.515395 5.407359 3.637233 4.014925 4.678293 8 N 5.309051 5.466562 3.734656 2.865155 3.655456 9 N 2.602350 7.637659 4.768183 4.205250 4.223997 10 N 9.356245 14.605500 11.591188 11.726146 11.608569 11 C 7.267078 5.494663 4.878222 4.608052 5.211549 12 C 5.568470 5.609186 5.006813 3.049721 3.777603 13 C 4.275387 5.821923 3.012135 2.352799 3.201891 14 C 3.338171 4.917540 2.871006 1.410648 1.949005 15 C 4.543942 3.622934 2.371528 2.465724 2.528974 16 C 5.046537 2.347238 3.638396 2.786642 2.499748 17 C 6.332167 1.342742 4.106076 4.174248 3.829018 18 C 7.069865 2.371881 3.640473 5.067225 4.830735 19 C 6.703390 3.600573 2.372540 4.860507 4.811680 20 C 5.557112 4.090293 1.362934 3.767589 3.881794 21 C 2.817060 5.817170 2.893051 2.394432 2.668866 22 C 1.776473 6.660126 4.206494 2.869208 2.955504 23 C 1.695888 8.397417 6.635877 4.446769 4.349486 24 C 2.561640 8.535636 6.096095 4.904040 4.844907 25 C 3.995036 9.758742 7.092442 6.362741 6.280215 26 C 4.690204 10.842973 8.448987 7.315935 7.203921 27 C 6.068449 12.016083 9.458732 8.654649 8.534487 28 C 6.772422 12.217370 9.308633 9.142597 9.036792 29 C 6.317467 11.272339 8.099647 8.405832 8.326016 30 C 5.007304 10.016636 6.901908 7.021650 6.957229 31 C 8.197109 13.525238 10.549666 10.567140 10.454139 32 H 8.313097 5.790883 5.448985 5.625575 6.169148 33 H 5.004037 5.988070 5.602737 2.745790 3.467524 34 H 4.754552 2.555354 4.535468 2.434625 2.004700 35 H 8.051622 2.606030 4.543053 6.109066 5.808807 36 H 3.763948 6.107973 2.224148 3.376030 3.632139 37 H 2.428727 9.160933 7.703704 5.219989 5.078841 38 H 4.403133 10.885907 8.837964 7.163301 7.041535 39 H 6.757736 12.877444 10.486792 9.441650 9.307592 40 H 7.151212 11.623571 8.226469 9.034675 8.966624 41 H 4.954787 9.338713 5.956581 6.584773 6.550916 42 H 4.941120 6.224185 2.345746 3.304192 4.062185 43 H 3.919465 6.716586 3.903390 2.532657 3.472479 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190115 1.352111 0.000000 9 N 8.023755 6.949020 6.043384 0.000000 10 N 15.579947 14.374911 13.544686 7.604930 0.000000 11 C 1.359544 1.320513 2.080335 8.025704 15.537380 12 C 1.318556 2.208894 1.349079 6.809110 14.334661 13 C 3.595489 2.428625 1.440298 4.686303 12.125616 14 C 4.356207 3.398151 2.486588 3.781272 11.376012 15 C 4.502070 3.317263 2.957006 4.649774 12.061075 16 C 4.470291 3.853091 3.557249 5.578899 12.911892 17 C 5.178186 4.480963 4.550560 6.622266 13.698393 18 C 5.895561 4.717068 5.055118 6.862957 13.665785 19 C 5.860581 4.238705 4.602400 6.136955 12.893791 20 C 5.214228 3.514151 3.594839 5.044104 12.106601 21 C 5.782230 4.613405 3.778072 2.382248 9.932131 22 C 6.755930 5.853540 4.861057 1.338769 8.902145 23 C 8.483694 7.993095 6.833133 2.306965 7.774262 24 C 8.886552 8.038810 7.016746 1.344025 6.863079 25 C 10.307810 9.344278 8.378421 2.437873 5.391418 26 C 11.304412 10.509561 9.463884 3.719527 4.832093 27 C 12.622495 11.729917 10.730164 4.859850 3.508740 28 C 13.031893 11.915393 11.032647 5.061394 2.592651 29 C 12.183721 10.906120 10.122170 4.213291 3.512868 30 C 10.815028 9.586297 8.772296 2.828219 4.834915 31 C 14.435372 13.265616 12.414076 6.459501 1.162471 32 H 2.151264 2.098779 3.122443 8.975478 16.452476 33 H 2.148700 3.235467 2.136016 6.597188 14.029134 34 H 4.265295 4.195264 3.663752 5.786874 13.148850 35 H 6.743984 5.627557 6.072862 7.771256 14.308438 36 H 6.293379 4.773186 4.194054 2.556608 9.721841 37 H 9.202035 8.891356 7.679859 3.344097 7.715638 38 H 11.149734 10.568020 9.436553 4.079268 5.631477 39 H 13.420538 12.634786 11.587307 5.824593 3.487687 40 H 12.681999 11.251515 10.573873 4.850751 3.494650 41 H 10.218899 8.839255 8.130376 2.460151 5.655602 42 H 4.203740 2.488836 2.049588 4.795647 12.001087 43 H 3.982857 3.227639 2.078126 4.573056 11.841078 11 12 13 14 15 11 C 0.000000 12 C 2.086933 0.000000 13 C 3.464316 2.522377 0.000000 14 C 4.332203 3.274866 1.548105 0.000000 15 C 4.193496 3.784481 2.562901 1.570336 0.000000 16 C 4.344661 3.968489 3.587669 2.570933 1.398592 17 C 4.846106 4.970208 4.736525 3.846742 2.405631 18 C 5.258997 5.741328 5.127861 4.378329 2.808005 19 C 5.077473 5.560786 4.434208 3.844457 2.396437 20 C 4.551970 4.668377 3.165828 2.588789 1.395921 21 C 5.684344 4.655435 2.502641 1.475916 2.431885 22 C 6.846531 5.534235 3.582150 2.571977 3.621926 23 C 8.843731 7.199089 5.653486 4.745039 5.856735 24 C 9.040734 7.621897 5.697507 4.798788 5.769123 25 C 10.402000 9.046260 7.014452 6.164970 7.040166 26 C 11.510815 10.015511 8.133167 7.304281 8.256430 27 C 12.775208 11.337714 9.367573 8.561613 9.448935 28 C 13.041200 11.779384 9.628784 8.842437 9.595658 29 C 12.079143 10.973331 8.709116 7.932574 8.576507 30 C 10.737179 9.603481 7.369355 6.559754 7.247060 31 C 14.413740 13.187028 11.000430 10.236200 10.948154 32 H 1.081463 3.130579 4.451150 5.289862 4.946904 33 H 3.147318 1.080308 2.855103 3.383004 4.176552 34 H 4.470603 3.718623 3.810723 2.792516 2.177354 35 H 6.065580 6.710448 6.204312 5.460415 3.890620 36 H 5.968968 5.268675 2.911262 2.193745 2.672786 37 H 9.669994 7.917631 6.566560 5.691494 6.818085 38 H 11.482840 9.849107 8.174780 7.354098 8.401013 39 H 13.643160 12.122971 10.248024 9.452073 10.385083 40 H 12.469310 11.513965 9.161698 8.423491 8.942706 41 H 10.030859 9.058740 6.733162 5.941770 6.502226 42 H 3.737594 3.335494 1.088299 2.174516 2.829652 43 H 4.104194 2.775392 1.093401 2.150702 3.495803 16 17 18 19 20 16 C 0.000000 17 C 1.387952 0.000000 18 C 2.432602 1.398981 0.000000 19 C 2.759643 2.368610 1.373949 0.000000 20 C 2.402700 2.747621 2.398531 1.364271 0.000000 21 C 3.551611 4.691182 4.992502 4.257484 2.993106 22 C 4.498239 5.671871 6.090999 5.468858 4.288793 23 C 6.445206 7.635302 8.231537 7.773553 6.665338 24 C 6.550230 7.636181 8.001351 7.379581 6.304590 25 C 7.852966 8.849390 9.092242 8.412383 7.412288 26 C 8.982856 10.014877 10.349788 9.736261 8.728748 27 C 10.205482 11.174414 11.417080 10.761890 9.809006 28 C 10.437024 11.304649 11.376268 10.632457 9.758388 29 C 9.487884 10.291834 10.249788 9.438490 8.604523 30 C 8.162688 9.024591 9.052417 8.257608 7.356530 31 C 11.795795 12.615162 12.624431 11.862759 11.039880 32 H 5.002347 5.244388 5.510184 5.403594 5.111077 33 H 4.293149 5.436933 6.354781 6.224045 5.250650 34 H 1.083395 2.128220 3.398079 3.841335 3.400852 35 H 3.401448 2.150117 1.088701 2.172882 3.397311 36 H 3.950803 4.873032 4.863635 3.898126 2.685069 37 H 7.300614 8.494372 9.169302 8.782877 7.692899 38 H 9.033665 10.134046 10.607234 10.078229 9.029955 39 H 11.092063 12.084990 12.387456 11.772797 10.809403 40 H 9.898294 10.604254 10.421226 9.549950 8.804865 41 H 7.487733 8.282058 8.197232 7.332268 6.468080 42 H 4.056054 5.019293 5.113072 4.178215 2.923261 43 H 4.454029 5.694685 6.169939 5.483936 4.179099 21 22 23 24 25 21 C 0.000000 22 C 1.386127 0.000000 23 C 3.805746 2.434864 0.000000 24 C 3.538012 2.228400 1.396853 0.000000 25 C 4.811741 3.606885 2.550686 1.471916 0.000000 26 C 6.033863 4.737233 3.023271 2.510416 1.401608 27 C 7.229517 5.992601 4.407778 3.779840 2.422880 28 C 7.421202 6.335033 5.220513 4.270453 2.798770 29 C 6.471053 5.545566 4.967571 3.758866 2.422689 30 C 5.105735 4.160694 3.790543 2.479499 1.402034 31 C 8.800243 7.748911 6.625634 5.700613 4.228949 32 H 6.612722 7.826895 9.881932 10.034137 11.375504 33 H 4.665199 5.296418 6.648759 7.244128 8.689892 34 H 3.878453 4.604021 6.256787 6.591386 7.960578 35 H 6.018217 7.072350 9.157719 8.892955 9.919430 36 H 1.084855 2.090183 4.469507 3.876575 4.927891 37 H 4.852038 3.497446 1.081268 2.233099 2.940476 38 H 6.220104 4.855482 2.719779 2.747604 2.166067 39 H 8.167304 6.884396 5.064705 4.657061 3.406994 40 H 6.949032 6.185118 5.912605 4.627198 3.407022 41 H 4.468350 3.764027 4.059996 2.665938 2.147173 42 H 2.705611 3.908837 6.128628 5.933280 7.124267 43 H 2.775253 3.500351 5.244185 5.409470 6.721878 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789679 2.426933 1.401894 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718514 2.451853 1.430180 2.454363 3.720057 32 H 12.515989 13.763683 13.980696 12.974858 11.647491 33 H 9.546144 10.897258 11.455216 10.758794 9.388978 34 H 8.976991 10.256116 10.628331 9.791680 8.445321 35 H 11.173340 12.192590 12.095944 10.952277 9.811798 36 H 6.257399 7.325881 7.312109 6.215287 4.918291 37 H 2.893347 4.226966 5.274260 5.306352 4.314883 38 H 1.085009 2.130459 3.387538 3.874560 3.406620 39 H 2.148872 1.084593 2.156981 3.408642 3.874668 40 H 3.874384 3.408616 2.157111 1.084722 2.148608 41 H 3.394210 3.874255 3.398947 2.148390 1.084244 42 H 8.326713 9.474911 9.586159 8.565946 7.281329 43 H 7.730607 8.979916 9.340468 8.529194 7.205163 31 32 33 34 35 31 C 0.000000 32 H 15.339025 0.000000 33 H 12.874083 4.162547 0.000000 34 H 12.014816 5.202416 3.818100 0.000000 35 H 13.299112 6.172391 7.344628 4.269940 0.000000 36 H 8.627985 6.802836 5.447727 4.514496 5.834108 37 H 6.607021 10.723589 7.262168 7.003687 10.079311 38 H 4.580428 12.518287 9.275889 8.898357 11.461803 39 H 2.671522 14.650898 11.616998 11.075228 13.164723 40 H 2.675273 13.314464 11.386660 10.302900 11.063599 41 H 4.599808 10.895480 8.955370 7.883816 8.943038 42 H 10.907945 4.578368 3.837975 4.515035 6.150737 43 H 10.714320 5.130632 2.775457 4.496820 7.253353 36 37 38 39 40 36 H 0.000000 37 H 5.547860 0.000000 38 H 6.615632 2.225213 0.000000 39 H 8.328841 4.672843 2.454421 0.000000 40 H 6.535675 6.330946 4.959227 4.302661 0.000000 41 H 4.103710 4.794074 4.299278 4.958842 2.482747 42 H 2.689570 7.105185 8.497623 10.407598 8.903047 43 H 3.324298 6.077532 7.689562 9.801706 9.061066 41 42 43 41 H 0.000000 42 H 6.540991 0.000000 43 H 6.691005 1.783117 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158118 0.0582816 0.0551695 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2214149227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000074 -0.000046 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 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2420 2274. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3382. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2098 671. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 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 0.000000077 0.000001525 0.000000008 2 9 -0.000001337 -0.000000508 -0.000000274 3 9 -0.000001811 -0.000000275 -0.000000765 4 8 0.000003625 0.000003483 -0.000000192 5 1 -0.000003621 -0.000000459 -0.000000372 6 7 -0.000000535 0.000001251 -0.000001519 7 7 0.000001209 0.000000909 0.000001169 8 7 -0.000000755 0.000000672 -0.000002328 9 7 -0.000000251 0.000000520 0.000001543 10 7 0.000001182 -0.000000623 -0.000000353 11 6 -0.000002035 -0.000001398 0.000000036 12 6 0.000000251 0.000001087 0.000001306 13 6 -0.000000613 0.000001120 -0.000000393 14 6 -0.000002175 -0.000004268 0.000001349 15 6 -0.000001025 0.000001174 -0.000001627 16 6 -0.000000137 -0.000000516 0.000000786 17 6 0.000000441 0.000001987 0.000001448 18 6 -0.000000717 -0.000000869 0.000000408 19 6 -0.000001924 -0.000001079 -0.000000280 20 6 0.000002173 0.000000703 0.000001123 21 6 0.000000695 0.000000529 0.000000367 22 6 0.000000702 -0.000002290 -0.000001106 23 6 0.000000558 -0.000000555 -0.000000323 24 6 0.000000578 0.000000570 -0.000000261 25 6 0.000000723 0.000000274 -0.000000220 26 6 0.000000559 0.000000350 0.000000382 27 6 0.000000969 0.000000270 -0.000000476 28 6 0.000001032 -0.000000513 -0.000000611 29 6 0.000000475 -0.000001008 0.000000832 30 6 0.000000501 -0.000000869 -0.000000110 31 6 0.000000451 -0.000000026 0.000001665 32 1 -0.000000752 0.000000562 -0.000000703 33 1 -0.000000132 -0.000000270 -0.000000544 34 1 -0.000000350 -0.000000453 -0.000000249 35 1 -0.000000792 0.000000204 0.000000101 36 1 -0.000000343 0.000000066 0.000000365 37 1 0.000000631 -0.000000567 0.000000238 38 1 0.000000954 -0.000000800 -0.000000186 39 1 0.000000995 -0.000000534 0.000000538 40 1 0.000000394 0.000000019 0.000000387 41 1 0.000000338 -0.000000016 -0.000000115 42 1 -0.000000602 0.000000766 -0.000000503 43 1 0.000000398 -0.000000146 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003596 RMS 0.000000501 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= -7.28D-10 DEPred=-5.94D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.17D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00070 0.00337 0.00424 0.00660 0.01053 Eigenvalues --- 0.01280 0.01490 0.01530 0.01705 0.01785 Eigenvalues --- 0.01812 0.01864 0.02014 0.02034 0.02061 Eigenvalues --- 0.02064 0.02116 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02199 0.02202 0.02206 0.02221 Eigenvalues --- 0.02282 0.02304 0.02397 0.02475 0.02506 Eigenvalues --- 0.02516 0.03113 0.03631 0.04570 0.04835 Eigenvalues --- 0.05552 0.06272 0.06365 0.07308 0.07749 Eigenvalues --- 0.08051 0.08181 0.09490 0.12806 0.13169 Eigenvalues --- 0.15590 0.15796 0.15967 0.15981 0.15992 Eigenvalues --- 0.16002 0.16006 0.16015 0.16034 0.16168 Eigenvalues --- 0.16425 0.17042 0.19292 0.21734 0.22081 Eigenvalues --- 0.22489 0.22976 0.23573 0.23713 0.23817 Eigenvalues --- 0.23889 0.24297 0.24479 0.24899 0.25018 Eigenvalues --- 0.25049 0.25065 0.25522 0.25850 0.26204 Eigenvalues --- 0.27162 0.28121 0.31688 0.33192 0.34184 Eigenvalues --- 0.34431 0.34771 0.34957 0.35196 0.35318 Eigenvalues --- 0.35361 0.35410 0.35461 0.35526 0.35659 Eigenvalues --- 0.35832 0.35900 0.36507 0.37133 0.39428 Eigenvalues --- 0.39790 0.41019 0.41364 0.41680 0.42350 Eigenvalues --- 0.43488 0.43855 0.44581 0.45391 0.45682 Eigenvalues --- 0.46379 0.46514 0.46678 0.47229 0.48734 Eigenvalues --- 0.49109 0.50748 0.51647 0.52125 0.52203 Eigenvalues --- 0.53702 0.54353 0.55360 0.56677 0.58803 Eigenvalues --- 0.60465 0.66505 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.77857084D-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= 7.02274479D-04 Quartic linear search produced a step of 0.08764. Iteration 1 RMS(Cart)= 0.00004709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35705 -0.00000 -0.00000 -0.00001 -0.00001 3.35704 R2 3.20476 -0.00000 -0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 -0.00000 -0.00001 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00001 1.82655 R6 2.66574 -0.00000 0.00000 -0.00001 -0.00001 2.66573 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 -0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 -0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 -0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96750 0.00000 -0.00000 0.00000 0.00000 2.96750 R22 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64296 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 -0.00000 0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 -0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 -0.00000 -0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64865 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 -0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64920 -0.00000 -0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 -0.00000 -0.00000 -0.00000 1.78677 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 -0.00000 -0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 -0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 -0.00000 -0.00000 -0.00000 2.15018 A11 2.12025 -0.00000 0.00000 -0.00000 0.00000 2.12025 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14183 0.00000 -0.00000 0.00000 0.00000 2.14183 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96483 A16 1.87598 0.00000 -0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 -0.00000 -0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 -0.00000 0.00000 0.00000 1.91344 A21 1.83702 0.00000 -0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 -0.00000 0.00000 0.00000 1.95611 A24 1.92928 -0.00000 -0.00000 -0.00001 -0.00001 1.92927 A25 1.94920 -0.00000 -0.00000 -0.00001 -0.00001 1.94920 A26 1.84828 0.00000 0.00000 0.00001 0.00001 1.84829 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 -0.00000 0.00000 -0.00000 2.11966 A29 2.06972 0.00000 -0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 -0.00000 0.00000 0.00000 2.13132 A32 2.06601 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 A33 2.06871 -0.00000 -0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 A37 2.07836 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00001 0.00001 2.13478 A40 2.06891 0.00000 -0.00000 0.00000 0.00000 2.06891 A41 2.11021 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10311 -0.00000 -0.00000 -0.00001 -0.00001 2.10310 A43 2.23289 -0.00000 0.00000 -0.00000 -0.00000 2.23289 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00698 -0.00000 -0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 -0.00000 0.00000 0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 -0.00000 0.00000 0.00000 2.10065 A51 2.23681 0.00000 0.00000 0.00000 0.00000 2.23681 A52 2.00057 0.00000 -0.00000 0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 -0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 -0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 -0.00000 0.00000 0.00000 2.07725 A58 2.10713 -0.00000 -0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 0.00000 -0.00000 0.00000 0.00000 2.07046 A61 2.09095 0.00000 -0.00000 0.00000 0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 -0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 -0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 -0.00000 0.00000 0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 -0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A73 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08642 -0.00000 0.00000 0.00000 0.00001 3.08643 D3 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D4 3.12940 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89985 0.00000 0.00000 0.00000 0.00001 -2.89984 D6 -0.80742 -0.00000 0.00000 -0.00000 -0.00000 -0.80742 D7 1.26119 0.00000 0.00000 0.00001 0.00001 1.26121 D8 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D9 3.13742 -0.00000 0.00000 -0.00001 -0.00001 3.13741 D10 -0.00518 0.00000 -0.00000 0.00002 0.00002 -0.00516 D11 3.13543 -0.00000 -0.00000 -0.00000 -0.00000 3.13542 D12 -0.00384 0.00000 -0.00000 0.00002 0.00002 -0.00381 D13 -3.11110 0.00000 -0.00000 0.00002 0.00002 -3.11108 D14 0.00058 -0.00000 0.00000 -0.00001 -0.00001 0.00056 D15 -3.13411 -0.00000 0.00000 -0.00001 -0.00001 -3.13411 D16 0.00600 -0.00000 0.00000 -0.00003 -0.00003 0.00598 D17 -3.13466 -0.00000 0.00000 -0.00001 -0.00001 -3.13466 D18 3.10943 -0.00000 0.00000 -0.00002 -0.00002 3.10941 D19 -0.03123 -0.00000 -0.00000 -0.00000 -0.00000 -0.03123 D20 1.78852 0.00000 0.00000 0.00002 0.00002 1.78854 D21 -0.32638 0.00000 0.00000 0.00002 0.00002 -0.32635 D22 -2.40330 0.00000 0.00000 0.00002 0.00002 -2.40328 D23 -1.31124 0.00000 0.00000 0.00001 0.00002 -1.31122 D24 2.85705 0.00000 0.00000 0.00001 0.00002 2.85707 D25 0.78013 0.00000 0.00000 0.00001 0.00002 0.78014 D26 0.01064 0.00000 -0.00000 0.00000 0.00000 0.01064 D27 -3.08264 -0.00000 -0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D30 1.13641 -0.00000 0.00000 -0.00003 -0.00002 1.13638 D31 -0.96712 0.00000 0.00000 -0.00002 -0.00002 -0.96714 D32 -3.02015 -0.00000 0.00000 -0.00003 -0.00003 -3.02017 D33 -3.05621 -0.00000 0.00000 -0.00003 -0.00003 -3.05624 D34 1.12345 0.00000 0.00000 -0.00002 -0.00002 1.12343 D35 -0.92958 -0.00000 -0.00000 -0.00003 -0.00003 -0.92961 D36 -0.97179 -0.00000 0.00000 -0.00002 -0.00002 -0.97181 D37 -3.07532 0.00000 0.00000 -0.00002 -0.00002 -3.07533 D38 1.15484 0.00000 -0.00000 -0.00002 -0.00002 1.15482 D39 -0.05603 0.00000 -0.00000 -0.00000 -0.00001 -0.05604 D40 -3.13487 0.00000 -0.00000 -0.00000 -0.00001 -3.13488 D41 1.98105 0.00000 -0.00000 -0.00001 -0.00001 1.98104 D42 -1.09778 0.00000 -0.00000 -0.00001 -0.00001 -1.09780 D43 -2.18808 -0.00000 -0.00000 -0.00001 -0.00002 -2.18809 D44 1.01627 -0.00000 -0.00000 -0.00001 -0.00002 1.01625 D45 0.10893 0.00000 0.00000 0.00000 0.00001 0.10893 D46 -3.01886 0.00000 0.00000 -0.00000 0.00000 -3.01886 D47 -1.94751 -0.00000 0.00001 0.00000 0.00001 -1.94750 D48 1.20789 -0.00000 0.00000 -0.00000 0.00000 1.20789 D49 2.23455 0.00000 0.00001 0.00001 0.00001 2.23456 D50 -0.89324 0.00000 0.00000 0.00000 0.00001 -0.89323 D51 -3.10488 -0.00000 -0.00000 -0.00000 -0.00000 -3.10488 D52 -0.03760 -0.00000 0.00000 -0.00000 0.00000 -0.03760 D53 -0.02426 -0.00000 -0.00000 -0.00000 -0.00000 -0.02426 D54 3.04302 -0.00000 0.00000 -0.00000 0.00000 3.04302 D55 0.06306 -0.00000 0.00000 -0.00001 -0.00001 0.06306 D56 -3.12501 0.00000 0.00000 0.00001 0.00001 -3.12500 D57 -3.01656 -0.00000 0.00000 -0.00001 -0.00001 -3.01656 D58 0.07856 0.00000 0.00000 0.00001 0.00001 0.07857 D59 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06451 -0.00000 0.00000 -0.00000 0.00000 -0.06451 D61 0.07407 0.00000 -0.00000 -0.00000 -0.00001 0.07406 D62 -3.13457 0.00000 -0.00000 -0.00000 -0.00000 -3.13457 D63 -3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10311 -0.00000 0.00000 -0.00000 -0.00000 0.10310 D65 0.09732 -0.00000 -0.00000 -0.00000 -0.00000 0.09732 D66 -2.97062 -0.00000 -0.00000 -0.00001 -0.00001 -2.97063 D67 -0.04222 0.00000 0.00000 0.00001 0.00001 -0.04221 D68 3.02224 0.00000 0.00000 0.00001 0.00001 3.02225 D69 3.04877 0.00000 -0.00000 0.00001 0.00000 3.04878 D70 -0.04523 -0.00000 -0.00000 -0.00001 -0.00001 -0.04524 D71 0.07873 -0.00000 -0.00001 -0.00002 -0.00002 0.07871 D72 -3.11766 -0.00000 -0.00000 -0.00001 -0.00001 -3.11768 D73 -3.07642 -0.00000 -0.00000 -0.00001 -0.00002 -3.07644 D74 0.01037 -0.00000 -0.00000 -0.00001 -0.00001 0.01036 D75 0.00877 0.00000 -0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D77 -3.12176 0.00000 -0.00000 0.00001 0.00001 -3.12175 D78 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D79 -3.05863 -0.00000 -0.00001 0.00007 0.00006 -3.05857 D80 0.08224 0.00000 -0.00001 0.00007 0.00006 0.08230 D81 0.09584 -0.00000 -0.00001 0.00007 0.00006 0.09590 D82 -3.04647 0.00000 -0.00001 0.00007 0.00006 -3.04641 D83 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 -0.00000 0.00001 0.00001 0.01074 D85 0.00372 -0.00000 -0.00000 0.00000 0.00000 0.00372 D86 -3.13014 -0.00000 -0.00000 0.00001 0.00001 -3.13013 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D89 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00341 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D92 -3.14024 0.00000 -0.00000 0.00000 0.00000 -3.14024 D93 3.13263 0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D95 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 -0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 -0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.580190D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184424 5.341906 7.723874 2 9 0 -0.328914 7.423372 1.449510 3 9 0 2.957779 10.173407 4.813209 4 8 0 2.719059 5.928623 5.038491 5 1 0 1.768678 5.754307 5.013088 6 7 0 5.161039 6.085042 1.612904 7 7 0 4.922048 8.146479 2.519057 8 7 0 4.749622 7.189679 3.458740 9 7 0 1.884184 7.712828 8.753827 10 7 0 -0.102185 9.172071 15.948262 11 6 0 5.165685 7.432887 1.434999 12 6 0 4.891499 5.970641 2.898537 13 6 0 4.419346 7.539622 4.816282 14 6 0 2.921018 7.321139 5.138641 15 6 0 2.018455 8.108178 4.122815 16 6 0 1.206812 7.407857 3.224570 17 6 0 0.446475 8.112758 2.301848 18 6 0 0.412214 9.511307 2.296311 19 6 0 1.251867 10.166471 3.164342 20 6 0 2.058558 9.501097 4.040563 21 6 0 2.570005 7.837823 6.475861 22 6 0 2.206136 7.113958 7.600567 23 6 0 1.742499 5.489936 9.354463 24 6 0 1.633562 6.829455 9.735277 25 6 0 1.264053 7.309500 11.076752 26 6 0 1.090138 6.428879 12.153211 27 6 0 0.738591 6.903643 13.406885 28 6 0 0.555660 8.279158 13.604805 29 6 0 0.730348 9.168720 12.535475 30 6 0 1.081487 8.683759 11.285980 31 6 0 0.192882 8.772484 14.897260 32 1 0 5.360120 7.903541 0.480933 33 1 0 4.789353 5.054034 3.461089 34 1 0 1.200396 6.325507 3.177438 35 1 0 -0.315463 10.020319 1.666500 36 1 0 2.582226 8.914539 6.607935 37 1 0 1.573536 4.608208 9.957082 38 1 0 1.235132 5.361464 12.023412 39 1 0 0.606678 6.217312 14.236277 40 1 0 0.589070 10.232890 12.691057 41 1 0 1.218850 9.363408 10.452436 42 1 0 4.679737 8.586954 4.956588 43 1 0 5.002344 6.920837 5.503846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072271 0.000000 3 F 5.693281 5.447890 0.000000 4 O 2.800241 4.940162 4.257456 0.000000 5 H 2.773315 4.459233 4.580650 0.966569 0.000000 6 N 6.837868 5.653089 5.640128 4.209796 4.814432 7 N 6.515392 5.407349 3.637296 4.014922 4.678293 8 N 5.309037 5.466548 3.734691 2.865146 3.655450 9 N 2.602349 7.637711 4.768178 4.205250 4.224011 10 N 9.356244 14.605586 11.591180 11.726145 11.608585 11 C 7.267053 5.494626 4.878278 4.608031 5.211527 12 C 5.568432 5.609173 5.006844 3.049699 3.777584 13 C 4.275386 5.821910 3.012144 2.352801 3.201893 14 C 3.338167 4.917540 2.871008 1.410645 1.949003 15 C 4.543945 3.622935 2.371527 2.465720 2.528969 16 C 5.046545 2.347239 3.638396 2.786636 2.499744 17 C 6.332176 1.342744 4.106075 4.174243 3.829012 18 C 7.069871 2.371880 3.640474 5.067219 4.830726 19 C 6.703389 3.600571 2.372539 4.860498 4.811667 20 C 5.557112 4.090296 1.362931 3.767585 3.881787 21 C 2.817057 5.817190 2.893049 2.394430 2.668870 22 C 1.776470 6.660159 4.206490 2.869206 2.955515 23 C 1.695887 8.397452 6.635872 4.446766 4.349495 24 C 2.561639 8.535689 6.096090 4.904039 4.844922 25 C 3.995034 9.758806 7.092435 6.362739 6.280229 26 C 4.690203 10.843060 8.448977 7.315933 7.203945 27 C 6.068448 12.016176 9.458722 8.654647 8.534510 28 C 6.772420 12.217448 9.308626 9.142595 9.036807 29 C 6.317464 11.272396 8.099644 8.405830 8.326022 30 C 5.007300 10.016683 6.901904 7.021647 6.957232 31 C 8.197108 13.525323 10.549660 10.567140 10.454156 32 H 8.313075 5.790838 5.449050 5.625553 6.169124 33 H 5.003984 5.988061 5.602756 2.745764 3.467501 34 H 4.754563 2.555354 4.535468 2.434620 2.004701 35 H 8.051631 2.606031 4.543053 6.109061 5.808799 36 H 3.763944 6.108000 2.224147 3.376029 3.632142 37 H 2.428727 9.160963 7.703700 5.219986 5.078848 38 H 4.403132 10.886005 8.837949 7.163297 7.041565 39 H 6.757737 12.877551 10.486781 9.441650 9.307622 40 H 7.151209 11.623616 8.226470 9.034674 8.966625 41 H 4.954782 9.338736 5.956581 6.584769 6.550910 42 H 4.941133 6.224155 2.345747 3.304194 4.062185 43 H 3.919467 6.716584 3.903388 2.532673 3.472496 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949031 6.043373 0.000000 10 N 15.579915 14.374919 13.544669 7.604929 0.000000 11 C 1.359544 1.320513 2.080333 8.025700 15.537375 12 C 1.318557 2.208894 1.349078 6.809081 14.334620 13 C 3.595489 2.428626 1.440299 4.686290 12.125597 14 C 4.356198 3.398166 2.486593 3.781271 11.376010 15 C 4.502063 3.317282 2.957010 4.649796 12.061102 16 C 4.470260 3.853089 3.557238 5.578936 12.911943 17 C 5.178165 4.480967 4.550554 6.622310 13.698459 18 C 5.895565 4.717094 5.055126 6.862997 13.665849 19 C 5.860602 4.238748 4.602418 6.136980 12.893831 20 C 5.214245 3.514191 3.594856 5.044123 12.106625 21 C 5.782218 4.613422 3.778073 2.382248 9.932130 22 C 6.755904 5.853548 4.861048 1.338770 8.902144 23 C 8.483649 7.993093 6.833115 2.306965 7.774263 24 C 8.886517 8.038813 7.016730 1.344025 6.863079 25 C 10.307774 9.344281 8.378403 2.437871 5.391418 26 C 11.304359 10.509548 9.463850 3.719523 4.832096 27 C 12.622446 11.729908 10.730133 4.859847 3.508742 28 C 13.031859 11.915400 11.032629 5.061392 2.592652 29 C 12.183705 10.906143 10.122168 4.213291 3.512867 30 C 10.815011 9.586319 8.772295 2.828219 4.834915 31 C 14.435340 13.265625 12.414060 6.459500 1.162471 32 H 2.151263 2.098780 3.122442 8.975482 16.452483 33 H 2.148701 3.235468 2.136016 6.597141 14.029071 34 H 4.265241 4.195247 3.663731 5.786912 13.148901 35 H 6.743987 5.627579 6.072868 7.771304 14.308520 36 H 6.293383 4.773217 4.194064 2.556604 9.721836 37 H 9.201985 8.891350 7.679841 3.344098 7.715641 38 H 11.149664 10.567991 9.436505 4.079261 5.631482 39 H 13.420479 12.634767 11.587268 5.824590 3.487690 40 H 12.681996 11.251550 10.573882 4.850753 3.494647 41 H 10.218898 8.839293 8.130389 2.460154 5.655602 42 H 4.203742 2.488833 2.049588 4.795648 12.001085 43 H 3.982859 3.227633 2.078125 4.573024 11.841034 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332203 3.274860 1.548108 0.000000 15 C 4.193498 3.784482 2.562895 1.570336 0.000000 16 C 4.344636 3.968477 3.587657 2.570932 1.398591 17 C 4.846090 4.970205 4.736514 3.846741 2.405631 18 C 5.259009 5.741340 5.127855 4.378330 2.808005 19 C 5.077507 5.560806 4.434204 3.844455 2.396434 20 C 4.551998 4.668393 3.165824 2.588789 1.395921 21 C 5.684348 4.655421 2.502636 1.475916 2.431898 22 C 6.846523 5.534206 3.582141 2.571976 3.621942 23 C 8.843708 7.199045 5.653478 4.745036 5.856747 24 C 9.040721 7.621858 5.697494 4.798787 5.769143 25 C 10.401988 9.046220 7.014436 6.164967 7.040188 26 C 11.510786 10.015454 8.133136 7.304275 8.256457 27 C 12.775183 11.337658 9.367544 8.561608 9.448964 28 C 13.041192 11.779343 9.628765 8.842434 9.595684 29 C 12.079152 10.973307 8.709111 7.932575 8.576528 30 C 10.737186 9.603457 7.369352 6.559754 7.247078 31 C 14.413735 13.186989 11.000412 10.236199 10.948182 32 H 1.081463 3.130579 4.451151 5.289864 4.946909 33 H 3.147318 1.080309 2.855100 3.382990 4.176548 34 H 4.470559 3.718596 3.810711 2.792515 2.177355 35 H 6.065590 6.710459 6.204305 5.460416 3.890622 36 H 5.968988 5.268673 2.911259 2.193747 2.672803 37 H 9.669966 7.917585 6.566555 5.691491 6.818095 38 H 11.482793 9.849033 8.174737 7.354088 8.401040 39 H 13.643126 12.122907 10.247988 9.452067 10.385115 40 H 12.469333 11.513952 9.161702 8.423494 8.942724 41 H 10.030882 9.058731 6.733172 5.941772 6.502237 42 H 3.737594 3.335493 1.088299 2.174518 2.829634 43 H 4.104192 2.775391 1.093402 2.150706 3.495801 16 17 18 19 20 16 C 0.000000 17 C 1.387952 0.000000 18 C 2.432601 1.398980 0.000000 19 C 2.759639 2.368605 1.373949 0.000000 20 C 2.402700 2.747622 2.398534 1.364271 0.000000 21 C 3.551628 4.691199 4.992519 4.257492 2.993114 22 C 4.498264 5.671898 6.091024 5.468871 4.288805 23 C 6.445229 7.635329 8.231560 7.773564 6.665346 24 C 6.550265 7.636223 8.001389 7.379603 6.304606 25 C 7.853007 8.849440 9.092289 8.412411 7.412307 26 C 8.982909 10.014944 10.349851 9.736299 8.728770 27 C 10.205538 11.174486 11.417148 10.761931 9.809030 28 C 10.437071 11.304709 11.376326 10.632494 9.758411 29 C 9.487920 10.291879 10.249832 9.438518 8.604543 30 C 8.162718 9.024627 9.052453 8.257630 7.356547 31 C 11.795845 12.615227 12.624495 11.862799 11.039905 32 H 5.002321 5.244369 5.510198 5.403636 5.111111 33 H 4.293137 5.436931 6.354788 6.224056 5.250657 34 H 1.083395 2.128220 3.398078 3.841331 3.400853 35 H 3.401449 2.150118 1.088701 2.172882 3.397314 36 H 3.950824 4.873055 4.863659 3.898143 2.685084 37 H 7.300633 8.494394 9.169321 8.782885 7.692906 38 H 9.033723 10.134121 10.607303 10.078268 9.029977 39 H 11.092126 12.085072 12.387534 11.772844 10.809431 40 H 9.898323 10.604289 10.421261 9.549974 8.804883 41 H 7.487749 8.282076 8.197250 7.332279 6.468091 42 H 4.056029 5.019264 5.113048 4.178195 2.923241 43 H 4.454027 5.694683 6.169936 5.483931 4.179093 21 22 23 24 25 21 C 0.000000 22 C 1.386127 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538012 2.228400 1.396853 0.000000 25 C 4.811739 3.606884 2.550686 1.471915 0.000000 26 C 6.033858 4.737230 3.023273 2.510414 1.401608 27 C 7.229513 5.992599 4.407779 3.779839 2.422881 28 C 7.421200 6.335032 5.220513 4.270452 2.798770 29 C 6.471055 5.545567 4.967569 3.758865 2.422688 30 C 5.105736 4.160694 3.790541 2.479497 1.402033 31 C 8.800243 7.748911 6.625635 5.700613 4.228950 32 H 6.612731 7.826893 9.881913 10.034131 11.375501 33 H 4.665172 5.296374 6.648698 7.244071 8.689831 34 H 3.878469 4.604046 6.256812 6.591423 7.960619 35 H 6.018236 7.072379 9.157748 8.893002 9.919489 36 H 1.084855 2.090181 4.469504 3.876571 4.927885 37 H 4.852037 3.497445 1.081268 2.233101 2.940479 38 H 6.220094 4.855475 2.719782 2.747601 2.166067 39 H 8.167299 6.884394 5.064709 4.657060 3.406995 40 H 6.949037 6.185121 5.912603 4.627198 3.407022 41 H 4.468354 3.764029 4.059992 2.665937 2.147173 42 H 2.705616 3.908842 6.128637 5.933283 7.124268 43 H 2.775238 3.500331 5.244170 5.409441 6.721841 26 27 28 29 30 26 C 0.000000 27 C 1.385887 0.000000 28 C 2.411705 1.401669 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385542 0.000000 31 C 3.718516 2.451854 1.430181 2.454363 3.720059 32 H 12.515968 13.763668 13.980699 12.974878 11.647509 33 H 9.546066 10.897181 11.455154 10.758747 9.388934 34 H 8.977046 10.256173 10.628379 9.791715 8.445350 35 H 11.173418 12.192676 12.096017 10.952332 9.811843 36 H 6.257389 7.325873 7.312105 6.215287 4.918290 37 H 2.893354 4.226972 5.274261 5.306350 4.314880 38 H 1.085010 2.130461 3.387539 3.874560 3.406620 39 H 2.148874 1.084593 2.156980 3.408641 3.874669 40 H 3.874384 3.408615 2.157110 1.084722 2.148610 41 H 3.394210 3.874256 3.398948 2.148392 1.084244 42 H 8.326698 9.474897 9.586157 8.565959 7.281344 43 H 7.730552 8.979861 9.340427 8.529170 7.205143 31 32 33 34 35 31 C 0.000000 32 H 15.339032 0.000000 33 H 12.874021 4.162548 0.000000 34 H 12.014866 5.202368 3.818077 0.000000 35 H 13.299192 6.172403 7.344636 4.269941 0.000000 36 H 8.627981 6.802865 5.447710 4.514516 5.834135 37 H 6.607024 10.723565 7.262104 7.003708 10.079336 38 H 4.580431 12.518247 9.275795 8.898419 11.461889 39 H 2.671522 14.650873 11.616912 11.075294 13.164821 40 H 2.675272 13.314500 11.386625 10.302927 11.063644 41 H 4.599810 10.895513 8.955341 7.883831 8.943061 42 H 10.907944 4.578369 3.837976 4.515012 6.150711 43 H 10.714278 5.130631 2.775459 4.496821 7.253350 36 37 38 39 40 36 H 0.000000 37 H 5.547858 0.000000 38 H 6.615618 2.225226 0.000000 39 H 8.328831 4.672852 2.454425 0.000000 40 H 6.535678 6.330943 4.959228 4.302660 0.000000 41 H 4.103714 4.794069 4.299277 4.958843 2.482749 42 H 2.689575 7.105198 8.497594 10.407576 8.903071 43 H 3.324279 6.077523 7.689491 9.801642 9.061053 41 42 43 41 H 0.000000 42 H 6.541022 0.000000 43 H 6.691003 1.783119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158128 0.0582815 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210205792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000062 0.000035 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2535 1385. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000517 0.000000362 -0.000000351 2 9 -0.000000861 -0.000000120 0.000000392 3 9 -0.000000522 0.000000553 -0.000000039 4 8 0.000000710 0.000001202 0.000000115 5 1 -0.000001003 -0.000000177 -0.000000267 6 7 0.000000904 0.000001032 -0.000000084 7 7 -0.000001676 0.000000443 0.000000019 8 7 0.000001039 0.000000937 -0.000000021 9 7 -0.000000059 0.000000196 0.000000923 10 7 0.000001046 -0.000000566 0.000000082 11 6 -0.000000804 -0.000000577 -0.000000711 12 6 -0.000002649 0.000000204 -0.000000630 13 6 0.000000723 0.000000749 -0.000000418 14 6 -0.000000468 -0.000002496 0.000000179 15 6 -0.000000935 0.000001446 -0.000001331 16 6 -0.000000177 -0.000000744 0.000000904 17 6 -0.000000569 0.000000473 0.000000421 18 6 -0.000000842 -0.000000211 0.000000153 19 6 -0.000000874 -0.000000043 -0.000000008 20 6 -0.000000425 -0.000000373 0.000000312 21 6 0.000000153 0.000000966 0.000000956 22 6 0.000000262 -0.000001013 -0.000001073 23 6 0.000000287 -0.000000533 0.000000707 24 6 0.000000764 0.000000213 -0.000001000 25 6 0.000000609 -0.000000451 0.000000159 26 6 0.000000513 -0.000000062 0.000000856 27 6 0.000001093 -0.000000849 -0.000000577 28 6 0.000000694 -0.000000015 0.000000362 29 6 0.000000719 -0.000000610 -0.000000169 30 6 0.000000286 0.000000461 0.000000502 31 6 0.000000823 -0.000000307 0.000000480 32 1 -0.000000770 0.000000538 -0.000000317 33 1 -0.000000116 0.000000266 -0.000000764 34 1 -0.000000171 -0.000000123 -0.000000285 35 1 -0.000000686 0.000000078 0.000000238 36 1 -0.000000141 -0.000000193 0.000000030 37 1 0.000000653 -0.000000063 0.000000046 38 1 0.000000846 -0.000000316 0.000000000 39 1 0.000001038 -0.000000426 0.000000217 40 1 0.000000454 -0.000000182 0.000000265 41 1 0.000000273 -0.000000217 0.000000248 42 1 -0.000000674 0.000000275 -0.000000134 43 1 0.000000015 0.000000275 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002649 RMS 0.000000679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001111 RMS 0.000000268 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.10D-10 DEPred=-1.58D-10 R= 6.96D-01 Trust test= 6.96D-01 RLast= 1.74D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00074 0.00342 0.00455 0.00601 0.01043 Eigenvalues --- 0.01264 0.01498 0.01528 0.01688 0.01785 Eigenvalues --- 0.01811 0.01865 0.02006 0.02014 0.02061 Eigenvalues --- 0.02064 0.02121 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02199 0.02206 0.02210 0.02232 Eigenvalues --- 0.02287 0.02322 0.02389 0.02477 0.02507 Eigenvalues --- 0.02524 0.03425 0.04580 0.04817 0.05161 Eigenvalues --- 0.05531 0.06233 0.06366 0.07143 0.07543 Eigenvalues --- 0.07898 0.08184 0.09575 0.12727 0.12867 Eigenvalues --- 0.15573 0.15597 0.15949 0.15968 0.15985 Eigenvalues --- 0.15998 0.16002 0.16006 0.16017 0.16176 Eigenvalues --- 0.16293 0.16535 0.19020 0.21154 0.22051 Eigenvalues --- 0.22684 0.22963 0.23492 0.23582 0.23783 Eigenvalues --- 0.23864 0.24301 0.24403 0.24896 0.25030 Eigenvalues --- 0.25050 0.25066 0.25766 0.25852 0.26027 Eigenvalues --- 0.27455 0.28194 0.31743 0.33349 0.34171 Eigenvalues --- 0.34444 0.34731 0.34952 0.35206 0.35310 Eigenvalues --- 0.35357 0.35374 0.35462 0.35526 0.35672 Eigenvalues --- 0.35828 0.35924 0.36477 0.37358 0.39487 Eigenvalues --- 0.39853 0.40742 0.41075 0.41687 0.42356 Eigenvalues --- 0.43418 0.43624 0.44579 0.45399 0.45885 Eigenvalues --- 0.46345 0.46527 0.46704 0.47224 0.48725 Eigenvalues --- 0.49363 0.50816 0.51648 0.52145 0.52634 Eigenvalues --- 0.53867 0.54506 0.55251 0.56299 0.56822 Eigenvalues --- 0.60394 0.66129 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.04653994D-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= 7.40661627D-04 Quartic linear search produced a step of -0.21668. Iteration 1 RMS(Cart)= 0.00008630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00001 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 -0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57556 R5 1.82655 0.00000 -0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00001 -0.00000 2.66573 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 -0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 0.00000 0.00000 2.72177 R13 2.52991 0.00000 -0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92550 0.00000 -0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.96750 0.00000 -0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 -0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 -0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 -0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64865 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R39 2.05037 0.00000 -0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 -0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 -0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 -0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78677 0.00000 0.00000 -0.00000 -0.00000 1.78677 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 -0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 -0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 0.00000 1.96046 A9 2.01273 0.00000 -0.00000 0.00000 0.00000 2.01273 A10 2.15018 0.00000 0.00000 -0.00000 -0.00000 2.15018 A11 2.12025 -0.00000 -0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14183 0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96483 -0.00000 -0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 -0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 -0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 -0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 -0.00000 0.00000 0.00000 1.95611 A24 1.92927 -0.00000 0.00000 -0.00001 -0.00001 1.92926 A25 1.94920 -0.00000 0.00000 -0.00001 -0.00001 1.94919 A26 1.84829 0.00000 -0.00000 0.00001 0.00001 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 -0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 -0.00000 0.00000 0.00000 2.13132 A32 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 0.00000 -0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 -0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 -0.00000 0.00000 0.00000 2.13479 A40 2.06891 0.00000 -0.00000 0.00000 0.00000 2.06892 A41 2.11022 -0.00000 -0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23289 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 -0.00000 0.00000 0.00000 1.96436 A47 2.19008 0.00000 -0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 -0.00000 -0.00000 -0.00000 2.10065 A51 2.23681 0.00000 -0.00000 0.00000 0.00000 2.23682 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 -0.00000 -0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 -0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 -0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 -0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 -0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 -0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 0.00000 -0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 -0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 -0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 -0.00000 -0.00000 0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 0.00000 -0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 -0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 -0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 -0.00000 -0.00000 0.00001 0.00001 3.08643 D3 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00001 0.00001 3.12941 D5 -2.89984 0.00000 -0.00000 0.00001 0.00001 -2.89984 D6 -0.80742 -0.00000 0.00000 -0.00000 -0.00000 -0.80742 D7 1.26121 0.00000 -0.00000 0.00001 0.00001 1.26122 D8 0.00287 0.00000 0.00000 0.00001 0.00001 0.00288 D9 3.13741 0.00000 0.00000 0.00000 0.00000 3.13742 D10 -0.00516 -0.00000 -0.00000 -0.00001 -0.00002 -0.00518 D11 3.13542 0.00000 0.00000 -0.00000 -0.00000 3.13542 D12 -0.00381 -0.00000 -0.00001 -0.00001 -0.00001 -0.00383 D13 -3.11108 -0.00000 -0.00000 0.00000 -0.00000 -3.11109 D14 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00057 D15 -3.13411 0.00000 0.00000 0.00001 0.00001 -3.13411 D16 0.00598 0.00000 0.00001 0.00001 0.00002 0.00599 D17 -3.13466 0.00000 0.00000 0.00000 0.00000 -3.13466 D18 3.10941 0.00000 0.00000 0.00000 0.00001 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00001 -0.00001 -0.03124 D20 1.78854 -0.00000 -0.00000 0.00001 0.00001 1.78855 D21 -0.32635 0.00000 -0.00000 0.00002 0.00001 -0.32634 D22 -2.40328 -0.00000 -0.00001 0.00002 0.00001 -2.40327 D23 -1.31122 0.00000 -0.00000 0.00002 0.00002 -1.31120 D24 2.85707 0.00000 -0.00000 0.00003 0.00002 2.85709 D25 0.78014 0.00000 -0.00000 0.00003 0.00002 0.78017 D26 0.01064 -0.00000 -0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 0.00000 0.00000 -0.00001 -0.00001 -3.08265 D28 -0.01256 -0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D30 1.13638 -0.00000 0.00001 0.00002 0.00002 1.13640 D31 -0.96714 0.00000 0.00000 0.00002 0.00003 -0.96711 D32 -3.02017 0.00000 0.00001 0.00002 0.00002 -3.02015 D33 -3.05624 -0.00000 0.00001 0.00001 0.00002 -3.05622 D34 1.12343 0.00000 0.00000 0.00002 0.00002 1.12345 D35 -0.92961 0.00000 0.00001 0.00001 0.00002 -0.92959 D36 -0.97181 -0.00000 0.00000 0.00002 0.00002 -0.97179 D37 -3.07533 0.00000 0.00000 0.00002 0.00002 -3.07531 D38 1.15482 0.00000 0.00001 0.00002 0.00002 1.15484 D39 -0.05604 0.00000 0.00000 -0.00001 -0.00000 -0.05604 D40 -3.13488 0.00000 0.00000 -0.00001 -0.00000 -3.13488 D41 1.98104 0.00000 0.00000 -0.00001 -0.00001 1.98104 D42 -1.09780 0.00000 0.00000 -0.00001 -0.00001 -1.09780 D43 -2.18809 -0.00000 0.00000 -0.00001 -0.00001 -2.18811 D44 1.01625 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0.00000 0.00000 0.00000 0.00000 -3.13457 D63 -3.11214 -0.00000 -0.00000 -0.00000 -0.00000 -3.11214 D64 0.10310 -0.00000 0.00000 -0.00001 -0.00000 0.10310 D65 0.09732 -0.00000 0.00000 -0.00000 -0.00000 0.09731 D66 -2.97063 -0.00000 0.00000 -0.00001 -0.00001 -2.97064 D67 -0.04221 0.00000 -0.00000 0.00001 0.00001 -0.04220 D68 3.02225 0.00000 -0.00000 0.00001 0.00001 3.02226 D69 3.04878 0.00000 -0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 -0.00001 -0.00000 -0.04525 D71 0.07871 0.00000 0.00000 -0.00001 -0.00001 0.07870 D72 -3.11768 -0.00000 0.00000 -0.00001 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 -0.00001 -0.00001 -3.07644 D74 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 0.00000 -0.00000 -0.00000 -0.00000 0.00877 D76 3.13807 0.00000 0.00000 0.00001 0.00001 3.13808 D77 -3.12175 -0.00000 -0.00000 -0.00002 -0.00002 -3.12177 D78 0.00755 -0.00000 -0.00000 -0.00001 -0.00001 0.00754 D79 -3.05857 -0.00000 -0.00001 -0.00012 -0.00013 -3.05871 D80 0.08230 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0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 -0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-8.160992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184445 5.341900 7.723890 2 9 0 -0.328876 7.423287 1.449470 3 9 0 2.957712 10.173403 4.813205 4 8 0 2.719065 5.928614 5.038502 5 1 0 1.768685 5.754286 5.013090 6 7 0 5.161049 6.085121 1.612893 7 7 0 4.922040 8.146541 2.519083 8 7 0 4.749615 7.189723 3.458748 9 7 0 1.884174 7.712822 8.753833 10 7 0 -0.102148 9.172094 15.948272 11 6 0 5.165688 7.432969 1.435013 12 6 0 4.891487 5.970695 2.898521 13 6 0 4.419332 7.539638 4.816295 14 6 0 2.921004 7.321132 5.138647 15 6 0 2.018442 8.108152 4.122804 16 6 0 1.206826 7.407810 3.224551 17 6 0 0.446488 8.112692 2.301816 18 6 0 0.412200 9.511240 2.296271 19 6 0 1.251827 10.166422 3.164313 20 6 0 2.058522 9.501070 4.040547 21 6 0 2.569984 7.837817 6.475864 22 6 0 2.206131 7.113951 7.600575 23 6 0 1.742518 5.489930 9.354478 24 6 0 1.633564 6.829451 9.735287 25 6 0 1.264056 7.309499 11.076760 26 6 0 1.090000 6.428868 12.153190 27 6 0 0.738461 6.903637 13.406863 28 6 0 0.555680 8.279167 13.604815 29 6 0 0.730505 9.168739 12.535516 30 6 0 1.081634 8.683772 11.286019 31 6 0 0.192910 8.772501 14.897271 32 1 0 5.360132 7.903641 0.480957 33 1 0 4.789337 5.054077 3.461054 34 1 0 1.200432 6.325459 3.177423 35 1 0 -0.315474 10.020236 1.666442 36 1 0 2.582183 8.914534 6.607935 37 1 0 1.573582 4.608201 9.957102 38 1 0 1.234864 5.361439 12.023365 39 1 0 0.606436 6.217299 14.236231 40 1 0 0.589341 10.232921 12.691121 41 1 0 1.219102 9.363428 10.452499 42 1 0 4.679708 8.586973 4.956617 43 1 0 5.002338 6.920850 5.503850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072291 0.000000 3 F 5.693280 5.447891 0.000000 4 O 2.800242 4.940157 4.257457 0.000000 5 H 2.773329 4.459228 4.580647 0.966571 0.000000 6 N 6.837896 5.653023 5.640101 4.209819 4.814449 7 N 6.515401 5.407337 3.637273 4.014944 4.678312 8 N 5.309047 5.466518 3.734678 2.865162 3.655462 9 N 2.602348 7.637745 4.768175 4.205250 4.224022 10 N 9.356247 14.605650 11.591164 11.726146 11.608602 11 C 7.267073 5.494592 4.878250 4.608056 5.211549 12 C 5.568451 5.609097 5.006821 3.049706 3.777583 13 C 4.275380 5.821901 3.012152 2.352803 3.201896 14 C 3.338166 4.917539 2.871012 1.410643 1.949002 15 C 4.543954 3.622935 2.371528 2.465717 2.528966 16 C 5.046560 2.347240 3.638396 2.786631 2.499740 17 C 6.332193 1.342745 4.106075 4.174238 3.829006 18 C 7.069886 2.371879 3.640474 5.067215 4.830720 19 C 6.703397 3.600569 2.372539 4.860493 4.811659 20 C 5.557118 4.090297 1.362929 3.767582 3.881782 21 C 2.817056 5.817204 2.893048 2.394429 2.668874 22 C 1.776468 6.660184 4.206489 2.869205 2.955524 23 C 1.695886 8.397482 6.635870 4.446766 4.349508 24 C 2.561639 8.535724 6.096087 4.904040 4.844933 25 C 3.995034 9.758848 7.092428 6.362739 6.280241 26 C 4.690203 10.843048 8.448979 7.315933 7.203936 27 C 6.068449 12.016176 9.458720 8.654647 8.534506 28 C 6.772422 12.217504 9.308614 9.142596 9.036822 29 C 6.317466 11.272502 8.099622 8.405831 8.326055 30 C 5.007301 10.016789 6.901883 7.021648 6.957267 31 C 8.197111 13.525383 10.549646 10.567141 10.454172 32 H 8.313097 5.790818 5.449020 5.625583 6.169153 33 H 5.004006 5.987966 5.602737 2.745758 3.467485 34 H 4.754580 2.555353 4.535470 2.434615 2.004700 35 H 8.051651 2.606032 4.543052 6.109058 5.808795 36 H 3.763942 6.108015 2.224146 3.376029 3.632144 37 H 2.428726 9.160997 7.703698 5.219985 5.078861 38 H 4.403132 10.885943 8.837963 7.163298 7.041537 39 H 6.757738 12.877519 10.486786 9.441650 9.307606 40 H 7.151211 11.623764 8.226438 9.034675 8.966670 41 H 4.954784 9.338893 5.956547 6.584770 6.550963 42 H 4.941116 6.224160 2.345761 3.304194 4.062186 43 H 3.919462 6.716569 3.903407 2.532670 3.472497 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023736 6.949018 6.043370 0.000000 10 N 15.579914 14.374886 13.544653 7.604926 0.000000 11 C 1.359543 1.320514 2.080333 8.025695 15.537353 12 C 1.318558 2.208894 1.349078 6.809084 14.334621 13 C 3.595489 2.428627 1.440299 4.686281 12.125577 14 C 4.356198 3.398171 2.486594 3.781270 11.376006 15 C 4.502031 3.317270 2.956990 4.649811 12.061118 16 C 4.470216 3.853080 3.557213 5.578960 12.911979 17 C 5.178102 4.480951 4.550524 6.622338 13.698507 18 C 5.895495 4.717066 5.055093 6.863026 13.665896 19 C 5.860541 4.238716 4.602385 6.136999 12.893858 20 C 5.214200 3.514163 3.594829 5.044135 12.106637 21 C 5.782218 4.613415 3.778069 2.382247 9.932125 22 C 6.755913 5.853543 4.861047 1.338771 8.902144 23 C 8.483674 7.993095 6.833122 2.306965 7.774269 24 C 8.886532 8.038806 7.016731 1.344025 6.863080 25 C 10.307785 9.344267 8.378400 2.437869 5.391420 26 C 11.304399 10.509564 9.463879 3.719526 4.832097 27 C 12.622479 11.729915 10.730154 4.859848 3.508743 28 C 13.031863 11.915375 11.032618 5.061390 2.592652 29 C 12.183681 10.906089 10.122128 4.213285 3.512866 30 C 10.814988 9.586266 8.772254 2.828211 4.834915 31 C 14.435342 13.265596 12.414047 6.459498 1.162471 32 H 2.151262 2.098781 3.122442 8.975476 16.452456 33 H 2.148701 3.235468 2.136017 6.597152 14.029089 34 H 4.265208 4.195249 3.663713 5.786936 13.148940 35 H 6.743908 5.627547 6.072832 7.771340 14.308582 36 H 6.293374 4.773201 4.194056 2.556601 9.721825 37 H 9.202012 8.891353 7.679847 3.344099 7.715654 38 H 11.149733 10.568038 9.436565 4.079270 5.631483 39 H 13.420530 12.634792 11.587307 5.824594 3.487691 40 H 12.681951 11.251472 10.573819 4.850745 3.494645 41 H 10.218849 8.839211 8.130318 2.460140 5.655602 42 H 4.203741 2.488831 2.049587 4.795623 12.001041 43 H 3.982860 3.227631 2.078125 4.573025 11.841024 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464317 2.522374 0.000000 14 C 4.332208 3.274851 1.548109 0.000000 15 C 4.193477 3.784439 2.562891 1.570337 0.000000 16 C 4.344614 3.968416 3.587649 2.570931 1.398591 17 C 4.846053 4.970134 4.736505 3.846740 2.405630 18 C 5.258957 5.741270 5.127850 4.378330 2.808005 19 C 5.077456 5.560746 4.434200 3.844454 2.396431 20 C 4.551959 4.668347 3.165821 2.588790 1.395921 21 C 5.684344 4.655417 2.502632 1.475916 2.431907 22 C 6.846525 5.534210 3.582134 2.571975 3.621954 23 C 8.843722 7.199064 5.653471 4.745035 5.856759 24 C 9.040724 7.621869 5.697487 4.798786 5.769157 25 C 10.401984 9.046228 7.014425 6.164965 7.040203 26 C 11.510811 10.015494 8.133160 7.304280 8.256457 27 C 12.775200 11.337692 9.367559 8.561611 9.448966 28 C 13.041178 11.779347 9.628749 8.842431 9.595700 29 C 12.079110 10.973282 8.709063 7.932566 8.576558 30 C 10.737147 9.603431 7.369301 6.559745 7.247110 31 C 14.413717 13.186991 11.000394 10.236195 10.948199 32 H 1.081464 3.130579 4.451152 5.289872 4.946895 33 H 3.147318 1.080309 2.855100 3.382976 4.176500 34 H 4.470552 3.718539 3.810702 2.792514 2.177355 35 H 6.065530 6.710383 6.204299 5.460418 3.890622 36 H 5.968974 5.268664 2.911258 2.193749 2.672813 37 H 9.669982 7.917604 6.566545 5.691489 6.818108 38 H 11.482848 9.849104 8.174793 7.354101 8.401029 39 H 13.643160 12.122960 10.248022 9.452074 10.385109 40 H 12.469268 11.513907 9.161632 8.423481 8.942764 41 H 10.030816 9.058677 6.733089 5.941756 6.502285 42 H 3.737593 3.335494 1.088300 2.174518 2.829638 43 H 4.104191 2.775395 1.093402 2.150710 3.495799 16 17 18 19 20 16 C 0.000000 17 C 1.387952 0.000000 18 C 2.432601 1.398979 0.000000 19 C 2.759636 2.368602 1.373948 0.000000 20 C 2.402701 2.747622 2.398537 1.364271 0.000000 21 C 3.551639 4.691212 4.992532 4.257501 2.993121 22 C 4.498283 5.671920 6.091045 5.468885 4.288815 23 C 6.445249 7.635353 8.231584 7.773577 6.665356 24 C 6.550289 7.636252 8.001418 7.379621 6.304618 25 C 7.853033 8.849474 9.092322 8.412431 7.412319 26 C 8.982904 10.014935 10.349844 9.736293 8.728771 27 C 10.205539 11.174486 11.417149 10.761930 9.809031 28 C 10.437104 11.304752 11.376369 10.632518 9.758423 29 C 9.487982 10.291963 10.249915 9.438570 8.604567 30 C 8.162782 9.024713 9.052537 8.257683 7.356572 31 C 11.795880 12.615273 12.624541 11.862826 11.039918 32 H 5.002311 5.244343 5.510152 5.403587 5.111075 33 H 4.293063 5.436847 6.354711 6.223995 5.250611 34 H 1.083395 2.128220 3.398078 3.841329 3.400853 35 H 3.401451 2.150118 1.088701 2.172882 3.397316 36 H 3.950836 4.873069 4.863675 3.898154 2.685094 37 H 7.300655 8.494422 9.169348 8.782901 7.692917 38 H 9.033689 10.134073 10.607261 10.078242 9.029969 39 H 11.092109 12.085047 12.387511 11.772828 10.809426 40 H 9.898408 10.604406 10.421378 9.550046 8.804915 41 H 7.487845 8.282204 8.197378 7.332362 6.468130 42 H 4.056031 5.019269 5.113056 4.178204 2.923247 43 H 4.454015 5.694672 6.169932 5.483932 4.179097 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805744 2.434862 0.000000 24 C 3.538011 2.228401 1.396854 0.000000 25 C 4.811737 3.606884 2.550689 1.471915 0.000000 26 C 6.033864 4.737234 3.023272 2.510415 1.401608 27 C 7.229517 5.992601 4.407780 3.779839 2.422881 28 C 7.421197 6.335031 5.220517 4.270452 2.798770 29 C 6.471044 5.545563 4.967576 3.758865 2.422689 30 C 5.105724 4.160689 3.790547 2.479497 1.402032 31 C 8.800239 7.748911 6.625640 5.700614 4.228951 32 H 6.612728 7.826895 9.881928 10.034133 11.375495 33 H 4.665171 5.296383 6.648723 7.244092 8.689852 34 H 3.878480 4.604066 6.256834 6.591448 7.960648 35 H 6.018252 7.072405 9.157778 8.893037 9.919531 36 H 1.084855 2.090179 4.469502 3.876569 4.927880 37 H 4.852036 3.497445 1.081269 2.233103 2.940485 38 H 6.220109 4.855484 2.719776 2.747603 2.166068 39 H 8.167307 6.884399 5.064708 4.657061 3.406996 40 H 6.949021 6.185115 5.912611 4.627199 3.407022 41 H 4.468333 3.764020 4.060000 2.665936 2.147173 42 H 2.705602 3.908822 6.128616 5.933259 7.124238 43 H 2.775246 3.500331 5.244168 5.409441 6.721840 26 27 28 29 30 26 C 0.000000 27 C 1.385887 0.000000 28 C 2.411705 1.401669 0.000000 29 C 2.789678 2.426931 1.401893 0.000000 30 C 2.415915 2.790094 2.411877 1.385542 0.000000 31 C 3.718516 2.451854 1.430182 2.454364 3.720059 32 H 12.515990 13.763680 13.980681 12.974833 11.647468 33 H 9.546118 10.897229 11.455172 10.758737 9.388921 34 H 8.977041 10.256176 10.628414 9.791781 8.445418 35 H 11.173412 12.192680 12.096073 10.952437 9.811947 36 H 6.257395 7.325875 7.312096 6.215268 4.918269 37 H 2.893351 4.226974 5.274271 5.306365 4.314894 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148874 1.084593 2.156980 3.408640 3.874668 40 H 3.874383 3.408614 2.157110 1.084722 2.148610 41 H 3.394210 3.874255 3.398948 2.148392 1.084244 42 H 8.326708 9.474898 9.586119 8.565883 7.281266 43 H 7.730599 8.979898 9.340420 8.529120 7.205088 31 32 33 34 35 31 C 0.000000 32 H 15.339009 0.000000 33 H 12.874039 4.162547 0.000000 34 H 12.014905 5.202374 3.817997 0.000000 35 H 13.299253 6.172346 7.344553 4.269942 0.000000 36 H 8.627972 6.802849 5.447707 4.514527 5.834153 37 H 6.607035 10.723582 7.262130 7.003732 10.079370 38 H 4.580431 12.518299 9.275878 8.898382 11.461840 39 H 2.671523 14.650902 11.616979 11.075277 13.164796 40 H 2.675272 13.314432 11.386595 10.303016 11.063791 41 H 4.599811 10.895447 8.955300 7.883929 8.943216 42 H 10.907904 4.578368 3.837979 4.515012 6.150718 43 H 10.714269 5.130628 2.775469 4.496804 7.253345 36 37 38 39 40 36 H 0.000000 37 H 5.547856 0.000000 38 H 6.615636 2.225205 0.000000 39 H 8.328839 4.672848 2.454424 0.000000 40 H 6.535650 6.330961 4.959228 4.302659 0.000000 41 H 4.103678 4.794086 4.299278 4.958843 2.482749 42 H 2.689564 7.105174 8.497643 10.407600 8.902965 43 H 3.324294 6.077514 7.689584 9.801705 9.060973 41 42 43 41 H 0.000000 42 H 6.540902 0.000000 43 H 6.690904 1.783121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2217286182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000125 -0.000074 0.000042 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2716 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3195 1093. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 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 0.000000439 -0.000000311 -0.000000623 2 9 -0.000000544 0.000000090 0.000000716 3 9 0.000000178 0.000000789 0.000000316 4 8 -0.000000880 -0.000000336 0.000000059 5 1 0.000000746 0.000000110 -0.000000090 6 7 -0.000001232 0.000000671 0.000000129 7 7 -0.000000457 0.000000561 -0.000000158 8 7 -0.000000911 0.000000659 0.000000097 9 7 0.000000135 -0.000000040 0.000000515 10 7 0.000000927 -0.000000497 0.000000424 11 6 -0.000000189 0.000000000 -0.000000650 12 6 0.000000172 -0.000000351 -0.000000849 13 6 0.000000191 0.000000683 -0.000000851 14 6 0.000000413 -0.000000809 0.000000010 15 6 -0.000000784 0.000001384 -0.000000795 16 6 -0.000000294 -0.000000654 0.000000697 17 6 -0.000001130 -0.000000349 -0.000000168 18 6 -0.000000905 0.000000046 0.000000067 19 6 -0.000000390 0.000000533 0.000000066 20 6 -0.000001757 -0.000000831 0.000000043 21 6 -0.000000174 0.000000729 0.000000943 22 6 0.000000102 -0.000000208 -0.000000687 23 6 0.000000379 -0.000000361 0.000001128 24 6 0.000000623 -0.000000096 -0.000001160 25 6 0.000000497 -0.000000743 0.000000349 26 6 0.000000620 -0.000000328 0.000000878 27 6 0.000001080 -0.000001118 -0.000000328 28 6 0.000000518 0.000000133 0.000000915 29 6 0.000000739 -0.000000365 -0.000000443 30 6 0.000000185 0.000000875 0.000000680 31 6 0.000001111 -0.000000563 -0.000000416 32 1 -0.000000939 0.000000525 -0.000000091 33 1 -0.000000071 0.000000477 -0.000000691 34 1 -0.000000150 0.000000141 -0.000000212 35 1 -0.000000650 -0.000000054 0.000000359 36 1 -0.000000030 -0.000000200 -0.000000176 37 1 0.000000669 0.000000221 -0.000000110 38 1 0.000000833 0.000000006 0.000000112 39 1 0.000001073 -0.000000313 0.000000007 40 1 0.000000480 -0.000000363 0.000000194 41 1 0.000000230 -0.000000323 0.000000387 42 1 -0.000000561 0.000000058 -0.000000193 43 1 -0.000000291 0.000000525 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001188 RMS 0.000000228 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= -1.41D-10 DEPred=-8.16D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.89D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00067 0.00343 0.00482 0.00605 0.01037 Eigenvalues --- 0.01245 0.01494 0.01534 0.01706 0.01785 Eigenvalues --- 0.01814 0.01872 0.02006 0.02015 0.02061 Eigenvalues --- 0.02064 0.02127 0.02132 0.02141 0.02169 Eigenvalues --- 0.02172 0.02177 0.02199 0.02206 0.02243 Eigenvalues --- 0.02285 0.02291 0.02383 0.02481 0.02506 Eigenvalues --- 0.02539 0.03542 0.04591 0.04840 0.05001 Eigenvalues --- 0.05535 0.06200 0.06375 0.07184 0.07501 Eigenvalues --- 0.07927 0.08196 0.09571 0.12784 0.12900 Eigenvalues --- 0.15572 0.15588 0.15840 0.15971 0.15984 Eigenvalues --- 0.15999 0.16002 0.16007 0.16026 0.16128 Eigenvalues --- 0.16483 0.16632 0.19135 0.20675 0.22038 Eigenvalues --- 0.22601 0.22933 0.23321 0.23588 0.23799 Eigenvalues --- 0.23878 0.24310 0.24421 0.24885 0.25039 Eigenvalues --- 0.25053 0.25073 0.25629 0.25850 0.26149 Eigenvalues --- 0.27502 0.28193 0.31782 0.33456 0.34067 Eigenvalues --- 0.34438 0.34581 0.34956 0.35200 0.35316 Eigenvalues --- 0.35353 0.35376 0.35467 0.35526 0.35687 Eigenvalues --- 0.35856 0.35944 0.36482 0.36973 0.39391 Eigenvalues --- 0.40172 0.40190 0.41208 0.41713 0.42354 Eigenvalues --- 0.43501 0.43653 0.44548 0.45394 0.46017 Eigenvalues --- 0.46315 0.46571 0.46630 0.47563 0.48737 Eigenvalues --- 0.49689 0.50727 0.51553 0.52144 0.52920 Eigenvalues --- 0.53323 0.54202 0.55142 0.56174 0.57603 Eigenvalues --- 0.60492 0.65770 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.30109367D-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: 0.54797 0.45203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 0.00000 -0.00000 2.53742 R4 2.57556 0.00000 0.00000 0.00000 0.00000 2.57556 R5 1.82655 -0.00000 -0.00000 0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 -0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 -0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00001 0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 -0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 -0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R30 2.57810 0.00000 -0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 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1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 -0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 0.00000 2.25887 A8 1.96046 -0.00000 -0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 -0.00000 0.00000 -0.00000 2.01273 A10 2.15018 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 -0.00000 -0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 -0.00000 0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 -0.00000 0.00000 0.00000 1.91344 A21 1.83703 -0.00000 -0.00000 0.00000 0.00000 1.83703 A22 1.94608 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.593117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184432 5.341900 7.723885 2 9 0 -0.328888 7.423319 1.449487 3 9 0 2.957737 10.173406 4.813210 4 8 0 2.719061 5.928615 5.038499 5 1 0 1.768679 5.754295 5.013087 6 7 0 5.161036 6.085096 1.612891 7 7 0 4.922046 8.146520 2.519076 8 7 0 4.749615 7.189706 3.458744 9 7 0 1.884179 7.712823 8.753833 10 7 0 -0.102163 9.172086 15.948269 11 6 0 5.165686 7.432943 1.435007 12 6 0 4.891479 5.970675 2.898520 13 6 0 4.419338 7.539628 4.816290 14 6 0 2.921010 7.321131 5.138647 15 6 0 2.018448 8.108163 4.122809 16 6 0 1.206823 7.407828 3.224560 17 6 0 0.446487 8.112717 2.301828 18 6 0 0.412214 9.511265 2.296281 19 6 0 1.251849 10.166441 3.164320 20 6 0 2.058537 9.501081 4.040554 21 6 0 2.569996 7.837817 6.475866 22 6 0 2.206133 7.113951 7.600574 23 6 0 1.742506 5.489931 9.354475 24 6 0 1.633562 6.829452 9.735284 25 6 0 1.264055 7.309499 11.076759 26 6 0 1.090064 6.428874 12.153203 27 6 0 0.738522 6.903641 13.406875 28 6 0 0.555672 8.279164 13.604813 29 6 0 0.730433 9.168732 12.535499 30 6 0 1.081566 8.683767 11.286003 31 6 0 0.192899 8.772495 14.897268 32 1 0 5.360130 7.903612 0.480950 33 1 0 4.789324 5.054058 3.461054 34 1 0 1.200423 6.325477 3.177427 35 1 0 -0.315454 10.020268 1.666452 36 1 0 2.582209 8.914533 6.607939 37 1 0 1.573555 4.608204 9.957097 38 1 0 1.234988 5.361451 12.023390 39 1 0 0.606549 6.217307 14.236255 40 1 0 0.589217 10.232908 12.691092 41 1 0 1.218985 9.363419 10.452472 42 1 0 4.679720 8.586961 4.956610 43 1 0 5.002342 6.920838 5.503846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072281 0.000000 3 F 5.693284 5.447892 0.000000 4 O 2.800243 4.940156 4.257460 0.000000 5 H 2.773328 4.459224 4.580650 0.966571 0.000000 6 N 6.837891 5.653035 5.640110 4.209812 4.814441 7 N 6.515402 5.407343 3.637283 4.014939 4.678307 8 N 5.309048 5.466524 3.734685 2.865158 3.655458 9 N 2.602349 7.637732 4.768176 4.205250 4.224021 10 N 9.356245 14.605625 11.591168 11.726146 11.608598 11 C 7.267071 5.494602 4.878261 4.608050 5.211542 12 C 5.568448 5.609109 5.006829 3.049702 3.777578 13 C 4.275386 5.821903 3.012154 2.352803 3.201896 14 C 3.338167 4.917539 2.871016 1.410643 1.949002 15 C 4.543953 3.622934 2.371529 2.465719 2.528967 16 C 5.046554 2.347239 3.638397 2.786630 2.499737 17 C 6.332186 1.342745 4.106075 4.174237 3.829004 18 C 7.069883 2.371879 3.640474 5.067216 4.830720 19 C 6.703398 3.600570 2.372539 4.860496 4.811661 20 C 5.557118 4.090297 1.362930 3.767584 3.881783 21 C 2.817057 5.817201 2.893051 2.394430 2.668875 22 C 1.776468 6.660174 4.206492 2.869206 2.955523 23 C 1.695887 8.397470 6.635873 4.446768 4.349508 24 C 2.561639 8.535709 6.096088 4.904040 4.844932 25 C 3.995034 9.758831 7.092430 6.362740 6.280240 26 C 4.690203 10.843057 8.448977 7.315934 7.203945 27 C 6.068448 12.016180 9.458719 8.654648 8.534512 28 C 6.772421 12.217482 9.308617 9.142596 9.036819 29 C 6.317465 11.272457 8.099629 8.405831 8.326044 30 C 5.007301 10.016744 6.901890 7.021648 6.957255 31 C 8.197109 13.525360 10.549649 10.567141 10.454169 32 H 8.313094 5.790827 5.449030 5.625577 6.169145 33 H 5.004004 5.987980 5.602746 2.745756 3.467483 34 H 4.754575 2.555353 4.535471 2.434614 2.004697 35 H 8.051649 2.606031 4.543052 6.109059 5.808795 36 H 3.763943 6.108014 2.224148 3.376029 3.632146 37 H 2.428727 9.160983 7.703701 5.219989 5.078862 38 H 4.403131 10.885974 8.837956 7.163298 7.041555 39 H 6.757737 12.877537 10.486782 9.441651 9.307618 40 H 7.151211 11.623700 8.226449 9.034675 8.966653 41 H 4.954784 9.338825 5.956560 6.584771 6.550942 42 H 4.941123 6.224158 2.345761 3.304193 4.062185 43 H 3.919470 6.716572 3.903407 2.532672 3.472498 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190114 1.352109 0.000000 9 N 8.023735 6.949023 6.043372 0.000000 10 N 15.579917 14.374898 13.544661 7.604927 0.000000 11 C 1.359543 1.320514 2.080333 8.025698 15.537362 12 C 1.318557 2.208894 1.349078 6.809083 14.334624 13 C 3.595489 2.428626 1.440299 4.686285 12.125587 14 C 4.356197 3.398171 2.486593 3.781270 11.376007 15 C 4.502037 3.317275 2.956995 4.649806 12.061112 16 C 4.470223 3.853084 3.557218 5.578951 12.911965 17 C 5.178112 4.480956 4.550529 6.622328 13.698490 18 C 5.895503 4.717070 5.055097 6.863021 13.665885 19 C 5.860550 4.238722 4.602391 6.136997 12.893853 20 C 5.214211 3.514173 3.594838 5.044131 12.106632 21 C 5.782217 4.613418 3.778070 2.382247 9.932126 22 C 6.755911 5.853546 4.861049 1.338771 8.902144 23 C 8.483671 7.993098 6.833124 2.306966 7.774265 24 C 8.886529 8.038809 7.016732 1.344024 6.863079 25 C 10.307784 9.344273 8.378403 2.437870 5.391419 26 C 11.304387 10.509557 9.463868 3.719524 4.832096 27 C 12.622468 11.729910 10.730146 4.859847 3.508743 28 C 13.031864 11.915384 11.032624 5.061391 2.592652 29 C 12.183694 10.906111 10.122146 4.213288 3.512866 30 C 10.815001 9.586288 8.772274 2.828216 4.834915 31 C 14.435344 13.265606 12.414053 6.459499 1.162471 32 H 2.151262 2.098780 3.122442 8.975479 16.452466 33 H 2.148700 3.235468 2.136018 6.597151 14.029089 34 H 4.265209 4.195247 3.663713 5.786929 13.148929 35 H 6.743915 5.627549 6.072834 7.771335 14.308571 36 H 6.293374 4.773204 4.194056 2.556602 9.721829 37 H 9.202011 8.891357 7.679851 3.344098 7.715646 38 H 11.149708 10.568017 9.436540 4.079265 5.631482 39 H 13.420512 12.634780 11.587291 5.824592 3.487691 40 H 12.681972 11.251504 10.573848 4.850749 3.494646 41 H 10.218872 8.839246 8.130351 2.460147 5.655602 42 H 4.203742 2.488831 2.049588 4.795630 12.001056 43 H 3.982860 3.227630 2.078125 4.573029 11.841034 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522374 0.000000 14 C 4.332207 3.274851 1.548109 0.000000 15 C 4.193484 3.784447 2.562893 1.570339 0.000000 16 C 4.344621 3.968425 3.587650 2.570931 1.398591 17 C 4.846061 4.970144 4.736507 3.846741 2.405630 18 C 5.258964 5.741278 5.127850 4.378332 2.808005 19 C 5.077465 5.560756 4.434201 3.844458 2.396432 20 C 4.551971 4.668358 3.165824 2.588793 1.395920 21 C 5.684345 4.655416 2.502634 1.475916 2.431906 22 C 6.846526 5.534209 3.582138 2.571975 3.621951 23 C 8.843722 7.199062 5.653478 4.745036 5.856757 24 C 9.040724 7.621868 5.697491 4.798785 5.769152 25 C 10.401987 9.046228 7.014431 6.164966 7.040198 26 C 11.510802 10.015481 8.133150 7.304278 8.256459 27 C 12.775193 11.337681 9.367553 8.561609 9.448966 28 C 13.041184 11.779348 9.628757 8.842432 9.595694 29 C 12.079128 10.973296 8.709086 7.932570 8.576545 30 C 10.737164 9.603445 7.369325 6.559749 7.247096 31 C 14.413725 13.186993 11.000403 10.236196 10.948192 32 H 1.081463 3.130579 4.451151 5.289871 4.946900 33 H 3.147317 1.080309 2.855103 3.382977 4.176509 34 H 4.470550 3.718543 3.810702 2.792514 2.177356 35 H 6.065535 6.710391 6.204298 5.460420 3.890622 36 H 5.968976 5.268663 2.911256 2.193749 2.672813 37 H 9.669983 7.917605 6.566554 5.691491 6.818105 38 H 11.482826 9.849078 8.174768 7.354094 8.401036 39 H 13.643147 12.122941 10.248007 9.452070 10.385114 40 H 12.469295 11.513929 9.161665 8.423487 8.942747 41 H 10.030845 9.058703 6.733128 5.941764 6.502264 42 H 3.737593 3.335495 1.088299 2.174517 2.829636 43 H 4.104190 2.775396 1.093402 2.150709 3.495801 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368603 1.373948 0.000000 20 C 2.402701 2.747622 2.398536 1.364272 0.000000 21 C 3.551637 4.691210 4.992533 4.257504 2.993122 22 C 4.498275 5.671912 6.091041 5.468885 4.288812 23 C 6.445242 7.635345 8.231580 7.773577 6.665354 24 C 6.550279 7.636242 8.001412 7.379619 6.304614 25 C 7.853023 8.849462 9.092315 8.412428 7.412314 26 C 8.982908 10.014943 10.349856 9.736303 8.728772 27 C 10.205541 11.174490 11.417158 10.761938 9.809031 28 C 10.437091 11.304737 11.376359 10.632514 9.758418 29 C 9.487956 10.291929 10.249887 9.438553 8.604556 30 C 8.162755 9.024678 9.052507 8.257666 7.356561 31 C 11.795866 12.615257 12.624530 11.862821 11.039912 32 H 5.002316 5.244350 5.510158 5.403595 5.111086 33 H 4.293073 5.436859 6.354721 6.224005 5.250622 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401451 2.150118 1.088701 2.172882 3.397316 36 H 3.950836 4.873070 4.863678 3.898159 2.685095 37 H 7.300647 8.494412 9.169342 8.782899 7.692914 38 H 9.033707 10.134099 10.607288 10.078260 9.029974 39 H 11.092119 12.085063 12.387531 11.772843 10.809429 40 H 9.898371 10.604357 10.421334 9.550020 8.804901 41 H 7.487803 8.282149 8.197328 7.332331 6.468113 42 H 4.056029 5.019267 5.113051 4.178201 2.923247 43 H 4.454018 5.694674 6.169932 5.483933 4.179098 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606884 2.550687 1.471915 0.000000 26 C 6.033860 4.737232 3.023272 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421197 6.335032 5.220514 4.270452 2.798770 29 C 6.471049 5.545566 4.967572 3.758865 2.422688 30 C 5.105729 4.160692 3.790544 2.479498 1.402033 31 C 8.800240 7.748911 6.625637 5.700614 4.228950 32 H 6.612729 7.826896 9.881928 10.034133 11.375498 33 H 4.665171 5.296382 6.648722 7.244089 8.689850 34 H 3.878479 4.604060 6.256829 6.591441 7.960640 35 H 6.018254 7.072403 9.157775 8.893032 9.919525 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497446 1.081269 2.233102 2.940481 38 H 6.220101 4.855479 2.719777 2.747602 2.166067 39 H 8.167302 6.884396 5.064707 4.657061 3.406995 40 H 6.949028 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764026 4.059998 2.665937 2.147173 42 H 2.705604 3.908828 6.128625 5.933266 7.124247 43 H 2.775244 3.500335 5.244175 5.409446 6.721846 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385542 0.000000 31 C 3.718516 2.451854 1.430182 2.454363 3.720059 32 H 12.515982 13.763675 13.980688 12.974851 11.647485 33 H 9.546104 10.897216 11.455172 10.758749 9.388934 34 H 8.977050 10.256181 10.628404 9.791756 8.445393 35 H 11.173429 12.192693 12.096064 10.952405 9.811914 36 H 6.257391 7.325872 7.312099 6.215276 4.918278 37 H 2.893351 4.226970 5.274264 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408640 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148610 41 H 3.394210 3.874255 3.398948 2.148392 1.084244 42 H 8.326699 9.474893 9.586132 8.565914 7.281298 43 H 7.730582 8.979885 9.340428 8.529149 7.205119 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874039 4.162547 0.000000 34 H 12.014894 5.202371 3.818005 0.000000 35 H 13.299242 6.172350 7.344563 4.269943 0.000000 36 H 8.627975 6.802852 5.447706 4.514527 5.834158 37 H 6.607028 10.723583 7.262131 7.003727 10.079365 38 H 4.580431 12.518278 9.275850 8.898404 11.461876 39 H 2.671523 14.650890 11.616958 11.075291 13.164823 40 H 2.675272 13.314459 11.386615 10.302981 11.063740 41 H 4.599810 10.895474 8.955324 7.883890 8.943159 42 H 10.907917 4.578368 3.837982 4.515009 6.150713 43 H 10.714278 5.130627 2.775471 4.496806 7.253345 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615626 2.225213 0.000000 39 H 8.328834 4.672847 2.454424 0.000000 40 H 6.535663 6.330951 4.959228 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482749 42 H 2.689562 7.105185 8.497616 10.407584 8.903009 43 H 3.324287 6.077525 7.689545 9.801680 9.061016 41 42 43 41 H 0.000000 42 H 6.540953 0.000000 43 H 6.690956 1.783121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158148 0.0582813 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2213911051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000053 0.000031 -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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2156 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3228 1005. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000328 -0.000000175 -0.000000227 2 9 -0.000000600 -0.000000041 0.000000471 3 9 -0.000000340 0.000000287 0.000000142 4 8 -0.000000822 -0.000000317 0.000000092 5 1 0.000000637 0.000000102 -0.000000080 6 7 -0.000000830 0.000000487 -0.000000170 7 7 -0.000000607 0.000000503 -0.000000335 8 7 -0.000000529 0.000000378 -0.000000115 9 7 0.000000151 -0.000000041 0.000000246 10 7 0.000000940 -0.000000450 0.000000459 11 6 -0.000000351 0.000000380 -0.000000536 12 6 -0.000000255 -0.000000005 -0.000000613 13 6 -0.000000115 0.000000382 -0.000000447 14 6 -0.000000113 0.000000071 0.000000042 15 6 -0.000000532 0.000000610 -0.000000399 16 6 -0.000000272 -0.000000213 0.000000404 17 6 -0.000000907 -0.000000237 -0.000000052 18 6 -0.000000986 0.000000056 0.000000163 19 6 -0.000000512 0.000000214 0.000000283 20 6 -0.000000750 -0.000000316 0.000000010 21 6 -0.000000027 0.000000167 0.000000303 22 6 0.000000210 -0.000000092 -0.000000326 23 6 0.000000474 -0.000000198 0.000000361 24 6 0.000000531 -0.000000075 -0.000000407 25 6 0.000000509 -0.000000394 0.000000210 26 6 0.000000727 -0.000000346 0.000000283 27 6 0.000000911 -0.000000646 0.000000093 28 6 0.000000664 -0.000000157 0.000000536 29 6 0.000000623 -0.000000235 -0.000000024 30 6 0.000000388 0.000000136 0.000000332 31 6 0.000001000 -0.000000518 -0.000000130 32 1 -0.000000880 0.000000511 -0.000000251 33 1 -0.000000135 0.000000475 -0.000000496 34 1 -0.000000292 0.000000098 -0.000000002 35 1 -0.000000772 -0.000000079 0.000000347 36 1 -0.000000141 -0.000000039 -0.000000093 37 1 0.000000677 0.000000033 -0.000000092 38 1 0.000000815 -0.000000088 0.000000094 39 1 0.000001049 -0.000000317 0.000000063 40 1 0.000000492 -0.000000374 0.000000234 41 1 0.000000259 -0.000000255 0.000000275 42 1 -0.000000458 0.000000212 -0.000000281 43 1 -0.000000161 0.000000500 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001049 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000103 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= 2.36D-11 DEPred=-3.59D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 1.35D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00062 0.00355 0.00475 0.00600 0.01014 Eigenvalues --- 0.01244 0.01496 0.01530 0.01709 0.01785 Eigenvalues --- 0.01814 0.01860 0.01966 0.02014 0.02061 Eigenvalues --- 0.02064 0.02077 0.02127 0.02132 0.02160 Eigenvalues --- 0.02169 0.02172 0.02199 0.02206 0.02218 Eigenvalues --- 0.02282 0.02288 0.02389 0.02480 0.02504 Eigenvalues --- 0.02526 0.03502 0.04608 0.04846 0.05147 Eigenvalues --- 0.05560 0.06207 0.06379 0.07261 0.07490 Eigenvalues --- 0.07948 0.08194 0.09535 0.12808 0.12932 Eigenvalues --- 0.15525 0.15588 0.15833 0.15973 0.15985 Eigenvalues --- 0.16000 0.16002 0.16007 0.16030 0.16105 Eigenvalues --- 0.16471 0.16575 0.19149 0.20689 0.22036 Eigenvalues --- 0.22614 0.22935 0.23258 0.23592 0.23817 Eigenvalues --- 0.23895 0.24326 0.24446 0.24889 0.25038 Eigenvalues --- 0.25055 0.25077 0.25521 0.25851 0.26210 Eigenvalues --- 0.27352 0.28240 0.31806 0.33368 0.34086 Eigenvalues --- 0.34391 0.34569 0.34957 0.35199 0.35319 Eigenvalues --- 0.35356 0.35386 0.35469 0.35527 0.35680 Eigenvalues --- 0.35858 0.35939 0.36468 0.36788 0.39338 Eigenvalues --- 0.39964 0.40381 0.41224 0.41704 0.42349 Eigenvalues --- 0.43525 0.43776 0.44533 0.45389 0.45950 Eigenvalues --- 0.46270 0.46568 0.46603 0.47590 0.48739 Eigenvalues --- 0.49378 0.50568 0.51486 0.52144 0.52271 Eigenvalues --- 0.53436 0.54189 0.55167 0.56459 0.58689 Eigenvalues --- 0.60494 0.65863 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.39658508D-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: 0.53049 0.46951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 -0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 -0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 0.00000 2.53742 R4 2.57556 0.00000 -0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R10 2.49541 0.00000 -0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 -0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 -0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 -0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 -0.00000 0.00000 -0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 -0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 -0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.221220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184436 5.341902 7.723886 2 9 0 -0.328881 7.423302 1.449474 3 9 0 2.957715 10.173411 4.813209 4 8 0 2.719061 5.928618 5.038501 5 1 0 1.768680 5.754294 5.013083 6 7 0 5.161041 6.085099 1.612900 7 7 0 4.922052 8.146525 2.519080 8 7 0 4.749614 7.189713 3.458748 9 7 0 1.884175 7.712824 8.753833 10 7 0 -0.102151 9.172083 15.948275 11 6 0 5.165694 7.432946 1.435014 12 6 0 4.891480 5.970681 2.898528 13 6 0 4.419332 7.539639 4.816292 14 6 0 2.921004 7.321135 5.138647 15 6 0 2.018442 8.108161 4.122805 16 6 0 1.206824 7.407821 3.224552 17 6 0 0.446487 8.112706 2.301817 18 6 0 0.412208 9.511253 2.296267 19 6 0 1.251835 10.166435 3.164310 20 6 0 2.058522 9.501079 4.040550 21 6 0 2.569987 7.837820 6.475865 22 6 0 2.206129 7.113953 7.600573 23 6 0 1.742512 5.489932 9.354476 24 6 0 1.633563 6.829453 9.735285 25 6 0 1.264056 7.309499 11.076760 26 6 0 1.090036 6.428870 12.153197 27 6 0 0.738497 6.903636 13.406870 28 6 0 0.555679 8.279163 13.604817 29 6 0 0.730469 9.168733 12.535510 30 6 0 1.081599 8.683769 11.286013 31 6 0 0.192909 8.772493 14.897272 32 1 0 5.360143 7.903613 0.480956 33 1 0 4.789322 5.054065 3.461063 34 1 0 1.200431 6.325470 3.177419 35 1 0 -0.315458 10.020252 1.666432 36 1 0 2.582194 8.914537 6.607937 37 1 0 1.573569 4.608204 9.957100 38 1 0 1.234933 5.361444 12.023377 39 1 0 0.606500 6.217299 14.236244 40 1 0 0.589277 10.232912 12.691110 41 1 0 1.219040 9.363425 10.452488 42 1 0 4.679707 8.586974 4.956608 43 1 0 5.002337 6.920855 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072287 0.000000 3 F 5.693284 5.447892 0.000000 4 O 2.800242 4.940156 4.257461 0.000000 5 H 2.773332 4.459222 4.580649 0.966570 0.000000 6 N 6.837885 5.653029 5.640116 4.209809 4.814435 7 N 6.515402 5.407347 3.637294 4.014942 4.678309 8 N 5.309044 5.466522 3.734691 2.865157 3.655456 9 N 2.602349 7.637742 4.768175 4.205249 4.224025 10 N 9.356246 14.605645 11.591166 11.726145 11.608605 11 C 7.267068 5.494603 4.878271 4.608051 5.211541 12 C 5.568441 5.609103 5.006834 3.049698 3.777571 13 C 4.275384 5.821901 3.012156 2.352804 3.201896 14 C 3.338167 4.917539 2.871016 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465720 2.528966 16 C 5.046558 2.347239 3.638398 2.786631 2.499735 17 C 6.332191 1.342745 4.106076 4.174238 3.829003 18 C 7.069889 2.371879 3.640474 5.067217 4.830719 19 C 6.703402 3.600570 2.372539 4.860497 4.811661 20 C 5.557119 4.090297 1.362931 3.767585 3.881782 21 C 2.817058 5.817205 2.893051 2.394429 2.668877 22 C 1.776468 6.660180 4.206491 2.869204 2.955527 23 C 1.695887 8.397479 6.635872 4.446767 4.349513 24 C 2.561639 8.535720 6.096087 4.904039 4.844937 25 C 3.995035 9.758845 7.092429 6.362739 6.280246 26 C 4.690203 10.843058 8.448978 7.315933 7.203946 27 C 6.068448 12.016184 9.458720 8.654646 8.534514 28 C 6.772422 12.217500 9.308615 9.142595 9.036826 29 C 6.317466 11.272486 8.099626 8.405831 8.326054 30 C 5.007302 10.016773 6.901887 7.021648 6.957266 31 C 8.197109 13.525379 10.549647 10.567140 10.454175 32 H 8.313093 5.790831 5.449041 5.625578 6.169145 33 H 5.003993 5.987970 5.602748 2.745749 3.467473 34 H 4.754580 2.555353 4.535471 2.434615 2.004697 35 H 8.051656 2.606031 4.543052 6.109060 5.808795 36 H 3.763943 6.108018 2.224147 3.376029 3.632148 37 H 2.428727 9.160994 7.703701 5.219987 5.078867 38 H 4.403131 10.885964 8.837960 7.163297 7.041551 39 H 6.757737 12.877534 10.486783 9.441649 9.307617 40 H 7.151212 11.623739 8.226444 9.034675 8.966667 41 H 4.954786 9.338865 5.956555 6.584772 6.550958 42 H 4.941123 6.224153 2.345762 3.304194 4.062185 43 H 3.919466 6.716571 3.903407 2.532674 3.472500 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190114 1.352109 0.000000 9 N 8.023731 6.949024 6.043369 0.000000 10 N 15.579911 14.374897 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025698 15.537360 12 C 1.318557 2.208894 1.349078 6.809078 14.334616 13 C 3.595489 2.428626 1.440299 4.686282 12.125581 14 C 4.356196 3.398175 2.486594 3.781270 11.376007 15 C 4.502036 3.317281 2.956995 4.649811 12.061119 16 C 4.470218 3.853089 3.557216 5.578958 12.911977 17 C 5.178109 4.480962 4.550528 6.622338 13.698507 18 C 5.895501 4.717077 5.055097 6.863031 13.665904 19 C 5.860551 4.238731 4.602393 6.137005 12.893866 20 C 5.214214 3.514184 3.594841 5.044135 12.106637 21 C 5.782216 4.613422 3.778070 2.382247 9.932126 22 C 6.755907 5.853547 4.861046 1.338772 8.902145 23 C 8.483664 7.993097 6.833120 2.306966 7.774265 24 C 8.886524 8.038810 7.016729 1.344024 6.863079 25 C 10.307778 9.344273 8.378399 2.437870 5.391419 26 C 11.304385 10.509562 9.463870 3.719525 4.832095 27 C 12.622466 11.729914 10.730146 4.859848 3.508743 28 C 13.031859 11.915384 11.032620 5.061391 2.592652 29 C 12.183685 10.906106 10.122137 4.213287 3.512867 30 C 10.814992 9.586283 8.772264 2.828215 4.834915 31 C 14.435337 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975480 16.452465 33 H 2.148700 3.235469 2.136018 6.597143 14.029078 34 H 4.265199 4.195248 3.663709 5.786938 13.148942 35 H 6.743910 5.627554 6.072833 7.771349 14.308596 36 H 6.293375 4.773210 4.194057 2.556602 9.721828 37 H 9.202002 8.891355 7.679846 3.344098 7.715647 38 H 11.149710 10.568027 9.436547 4.079267 5.631481 39 H 13.420512 12.634787 11.587295 5.824593 3.487691 40 H 12.681961 11.251496 10.573835 4.850748 3.494646 41 H 10.218860 8.839237 8.130337 2.460145 5.655601 42 H 4.203742 2.488829 2.049588 4.795629 12.001052 43 H 3.982862 3.227628 2.078125 4.573021 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522374 0.000000 14 C 4.332209 3.274849 1.548110 0.000000 15 C 4.193488 3.784445 2.562892 1.570339 0.000000 16 C 4.344622 3.968420 3.587648 2.570931 1.398591 17 C 4.846064 4.970140 4.736505 3.846741 2.405630 18 C 5.258968 5.741275 5.127848 4.378332 2.808005 19 C 5.077472 5.560755 4.434201 3.844458 2.396432 20 C 4.551979 4.668359 3.165825 2.588793 1.395920 21 C 5.684348 4.655414 2.502633 1.475916 2.431909 22 C 6.846525 5.534204 3.582136 2.571974 3.621954 23 C 8.843719 7.199054 5.653474 4.745036 5.856761 24 C 9.040723 7.621861 5.697488 4.798785 5.769157 25 C 10.401986 9.046221 7.014427 6.164966 7.040203 26 C 11.510804 10.015478 8.133153 7.304279 8.256461 27 C 12.775195 11.337678 9.367555 8.561610 9.448969 28 C 13.041182 11.779341 9.628752 8.842432 9.595700 29 C 12.079123 10.973285 8.709075 7.932569 8.576555 30 C 10.737159 9.603434 7.369314 6.559748 7.247107 31 C 14.413722 13.186986 11.000397 10.236196 10.948199 32 H 1.081463 3.130579 4.451151 5.289874 4.946905 33 H 3.147317 1.080308 2.855103 3.382973 4.176504 34 H 4.470547 3.718534 3.810699 2.792514 2.177356 35 H 6.065537 6.710386 6.204296 5.460420 3.890622 36 H 5.968980 5.268663 2.911256 2.193749 2.672815 37 H 9.669979 7.917595 6.566550 5.691491 6.818109 38 H 11.482833 9.849080 8.174778 7.354096 8.401035 39 H 13.643150 12.122940 10.248012 9.452071 10.385114 40 H 12.469287 11.513915 9.161648 8.423485 8.942759 41 H 10.030837 9.058689 6.733110 5.941762 6.502278 42 H 3.737592 3.335496 1.088299 2.174517 2.829633 43 H 4.104190 2.775398 1.093402 2.150709 3.495801 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747622 2.398536 1.364272 0.000000 21 C 3.551640 4.691214 4.992537 4.257507 2.993124 22 C 4.498281 5.671919 6.091048 5.468890 4.288815 23 C 6.445248 7.635353 8.231589 7.773583 6.665357 24 C 6.550287 7.636251 8.001422 7.379626 6.304617 25 C 7.853032 8.849474 9.092328 8.412437 7.412318 26 C 8.982910 10.014945 10.349860 9.736306 8.728773 27 C 10.205544 11.174494 11.417164 10.761943 9.809034 28 C 10.437103 11.304752 11.376376 10.632526 9.758423 29 C 9.487974 10.291953 10.249913 9.438571 8.604564 30 C 8.162774 9.024702 9.052533 8.257684 7.356569 31 C 11.795878 12.615273 12.624547 11.862833 11.039917 32 H 5.002318 5.244356 5.510165 5.403604 5.111096 33 H 4.293064 5.436851 6.354715 6.224002 5.250620 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950839 4.873073 4.863683 3.898163 2.685097 37 H 7.300655 8.494422 9.169352 8.782906 7.692917 38 H 9.033702 10.134091 10.607283 10.078258 9.029973 39 H 11.092118 12.085061 12.387532 11.772844 10.809429 40 H 9.898395 10.604389 10.421368 9.550043 8.804911 41 H 7.487829 8.282184 8.197364 7.332356 6.468124 42 H 4.056025 5.019262 5.113047 4.178197 2.923245 43 H 4.454017 5.694673 6.169931 5.483932 4.179098 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471915 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545565 4.967574 3.758866 2.422688 30 C 5.105727 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612733 7.826897 9.881926 10.034133 11.375498 33 H 4.665166 5.296373 6.648710 7.244079 8.689841 34 H 3.878483 4.604066 6.256837 6.591450 7.960650 35 H 6.018259 7.072412 9.157787 8.893046 9.919543 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855482 2.719775 2.747602 2.166067 39 H 8.167304 6.884397 5.064706 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468339 3.764025 4.060000 2.665938 2.147173 42 H 2.705604 3.908827 6.128623 5.933265 7.124246 43 H 2.775241 3.500329 5.244168 5.409438 6.721837 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515985 13.763678 13.980687 12.974848 11.647482 33 H 9.546099 10.897210 11.455162 10.758735 9.388919 34 H 8.977052 10.256185 10.628416 9.791775 8.445412 35 H 11.173436 12.192703 12.096086 10.952438 9.811946 36 H 6.257394 7.325874 7.312098 6.215273 4.918275 37 H 2.893349 4.226969 5.274265 5.306359 4.314890 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148610 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326706 9.474898 9.586129 8.565902 7.281285 43 H 7.730584 8.979885 9.340417 8.529128 7.205098 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874028 4.162547 0.000000 34 H 12.014906 5.202369 3.817992 0.000000 35 H 13.299266 6.172354 7.344555 4.269943 0.000000 36 H 8.627974 6.802857 5.447703 4.514530 5.834164 37 H 6.607028 10.723580 7.262118 7.003735 10.079378 38 H 4.580430 12.518285 9.275850 8.898399 11.461872 39 H 2.671523 14.650895 11.616955 11.075290 13.164825 40 H 2.675272 13.314453 11.386598 10.303006 11.063783 41 H 4.599810 10.895469 8.955307 7.883916 8.943203 42 H 10.907913 4.578366 3.837984 4.515005 6.150709 43 H 10.714266 5.130626 2.775476 4.496806 7.253344 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672845 2.454423 0.000000 40 H 6.535658 6.330954 4.959227 4.302660 0.000000 41 H 4.103689 4.794082 4.299278 4.958843 2.482748 42 H 2.689562 7.105183 8.497631 10.407594 8.902991 43 H 3.324284 6.077518 7.689558 9.801685 9.060988 41 42 43 41 H 0.000000 42 H 6.540932 0.000000 43 H 6.690925 1.783121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158148 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210641616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000023 -0.000014 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2619 2514. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000366 -0.000000121 -0.000000203 2 9 -0.000000591 -0.000000019 0.000000450 3 9 -0.000000486 0.000000206 0.000000128 4 8 -0.000000658 -0.000000158 0.000000012 5 1 0.000000450 0.000000078 -0.000000045 6 7 -0.000000513 0.000000429 -0.000000227 7 7 -0.000000803 0.000000430 -0.000000360 8 7 -0.000000301 0.000000383 -0.000000079 9 7 0.000000147 -0.000000031 0.000000073 10 7 0.000000944 -0.000000454 0.000000412 11 6 -0.000000471 0.000000427 -0.000000464 12 6 -0.000000585 0.000000191 -0.000000655 13 6 -0.000000117 0.000000296 -0.000000399 14 6 0.000000001 -0.000000009 0.000000157 15 6 -0.000000628 0.000000553 -0.000000257 16 6 -0.000000380 -0.000000122 0.000000278 17 6 -0.000000762 -0.000000288 -0.000000042 18 6 -0.000000946 0.000000065 0.000000283 19 6 -0.000000531 0.000000085 0.000000338 20 6 -0.000000513 -0.000000163 -0.000000160 21 6 -0.000000053 0.000000078 0.000000062 22 6 0.000000159 -0.000000030 -0.000000119 23 6 0.000000431 -0.000000112 0.000000183 24 6 0.000000546 -0.000000107 -0.000000197 25 6 0.000000541 -0.000000301 0.000000166 26 6 0.000000750 -0.000000321 0.000000179 27 6 0.000000903 -0.000000487 0.000000160 28 6 0.000000711 -0.000000237 0.000000407 29 6 0.000000565 -0.000000250 0.000000074 30 6 0.000000404 -0.000000039 0.000000251 31 6 0.000000957 -0.000000482 0.000000044 32 1 -0.000000847 0.000000507 -0.000000314 33 1 -0.000000169 0.000000433 -0.000000440 34 1 -0.000000314 0.000000066 0.000000060 35 1 -0.000000831 -0.000000075 0.000000350 36 1 -0.000000128 0.000000015 -0.000000062 37 1 0.000000667 -0.000000083 -0.000000050 38 1 0.000000843 -0.000000149 0.000000080 39 1 0.000001058 -0.000000321 0.000000098 40 1 0.000000475 -0.000000365 0.000000250 41 1 0.000000256 -0.000000230 0.000000214 42 1 -0.000000414 0.000000259 -0.000000280 43 1 -0.000000135 0.000000454 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001058 RMS 0.000000405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000074 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= -2.05D-11 DEPred=-1.22D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 6.78D-05 DXMaxT set to 6.31D-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 -1 0 0 Eigenvalues --- 0.00070 0.00356 0.00473 0.00551 0.00995 Eigenvalues --- 0.01243 0.01497 0.01532 0.01707 0.01785 Eigenvalues --- 0.01813 0.01867 0.01917 0.02015 0.02059 Eigenvalues --- 0.02063 0.02068 0.02127 0.02132 0.02166 Eigenvalues --- 0.02169 0.02173 0.02199 0.02206 0.02231 Eigenvalues --- 0.02279 0.02291 0.02397 0.02480 0.02502 Eigenvalues --- 0.02525 0.03477 0.04613 0.04843 0.05235 Eigenvalues --- 0.05576 0.06199 0.06378 0.07246 0.07463 Eigenvalues --- 0.07928 0.08184 0.09500 0.12806 0.12943 Eigenvalues --- 0.15504 0.15601 0.15807 0.15971 0.15987 Eigenvalues --- 0.16000 0.16002 0.16007 0.16029 0.16092 Eigenvalues --- 0.16476 0.16619 0.19128 0.20695 0.22030 Eigenvalues --- 0.22633 0.22913 0.23203 0.23594 0.23824 Eigenvalues --- 0.23890 0.24344 0.24461 0.24874 0.25023 Eigenvalues --- 0.25050 0.25079 0.25395 0.25850 0.26311 Eigenvalues --- 0.27167 0.28221 0.31834 0.33276 0.34008 Eigenvalues --- 0.34349 0.34587 0.34954 0.35199 0.35319 Eigenvalues --- 0.35357 0.35388 0.35465 0.35528 0.35681 Eigenvalues --- 0.35852 0.35921 0.36383 0.36701 0.39265 Eigenvalues --- 0.39897 0.40376 0.41186 0.41697 0.42348 Eigenvalues --- 0.43522 0.43830 0.44493 0.45376 0.45803 Eigenvalues --- 0.46240 0.46542 0.46601 0.47542 0.48759 Eigenvalues --- 0.49019 0.50561 0.51451 0.52137 0.52172 Eigenvalues --- 0.53443 0.54187 0.55166 0.56468 0.58836 Eigenvalues --- 0.60386 0.65763 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.75615941D-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= 6.96496052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 -0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 -0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89983 0.00000 0.00000 0.00000 0.00000 -2.89983 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26122 0.00000 0.00000 0.00000 0.00000 1.26123 D8 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0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 -0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98104 0.00000 0.00000 0.00000 0.00000 1.98104 D42 -1.09780 0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 0.00000 0.00000 1.01624 D45 0.10893 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D82 -3.04651 0.00000 0.00000 0.00006 0.00006 -3.04646 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.937750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184419 5.341902 7.723883 2 9 0 -0.328875 7.423325 1.449465 3 9 0 2.957730 10.173409 4.813212 4 8 0 2.719045 5.928617 5.038500 5 1 0 1.768663 5.754300 5.013078 6 7 0 5.161029 6.085090 1.612901 7 7 0 4.922062 8.146515 2.519088 8 7 0 4.749610 7.189702 3.458752 9 7 0 1.884173 7.712825 8.753834 10 7 0 -0.102150 9.172078 15.948278 11 6 0 5.165700 7.432937 1.435020 12 6 0 4.891461 5.970670 2.898527 13 6 0 4.419328 7.539626 4.816296 14 6 0 2.920998 7.321133 5.138648 15 6 0 2.018445 8.108166 4.122802 16 6 0 1.206825 7.407832 3.224548 17 6 0 0.446497 8.112722 2.301810 18 6 0 0.412229 9.511270 2.296259 19 6 0 1.251859 10.166446 3.164304 20 6 0 2.058537 9.501084 4.040547 21 6 0 2.569983 7.837820 6.475866 22 6 0 2.206122 7.113953 7.600573 23 6 0 1.742500 5.489933 9.354475 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090096 6.428875 12.153211 27 6 0 0.738557 6.903640 13.406886 28 6 0 0.555680 8.279161 13.604819 29 6 0 0.730413 9.168727 12.535499 30 6 0 1.081543 8.683764 11.286002 31 6 0 0.192910 8.772490 14.897275 32 1 0 5.360158 7.903606 0.480966 33 1 0 4.789290 5.054053 3.461057 34 1 0 1.200425 6.325481 3.177414 35 1 0 -0.315429 10.020275 1.666420 36 1 0 2.582197 8.914536 6.607939 37 1 0 1.573548 4.608206 9.957098 38 1 0 1.235043 5.361455 12.023402 39 1 0 0.606607 6.217306 14.236270 40 1 0 0.589176 10.232901 12.691090 41 1 0 1.218940 9.363416 10.452467 42 1 0 4.679710 8.586960 4.956615 43 1 0 5.002328 6.920837 5.503856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072291 0.000000 3 F 5.693283 5.447892 0.000000 4 O 2.800240 4.940156 4.257461 0.000000 5 H 2.773336 4.459221 4.580649 0.966570 0.000000 6 N 6.837883 5.653020 5.640113 4.209811 4.814434 7 N 6.515400 5.407350 3.637293 4.014946 4.678312 8 N 5.309041 5.466519 3.734689 2.865159 3.655455 9 N 2.602349 7.637749 4.768175 4.205248 4.224029 10 N 9.356244 14.605654 11.591170 11.726143 11.608607 11 C 7.267068 5.494603 4.878268 4.608055 5.211543 12 C 5.568437 5.609090 5.006830 3.049697 3.777567 13 C 4.275380 5.821900 3.012157 2.352804 3.201896 14 C 3.338165 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465720 2.528965 16 C 5.046561 2.347239 3.638398 2.786631 2.499734 17 C 6.332195 1.342744 4.106076 4.174238 3.829001 18 C 7.069894 2.371879 3.640475 5.067217 4.830719 19 C 6.703406 3.600570 2.372539 4.860497 4.811660 20 C 5.557122 4.090297 1.362931 3.767585 3.881782 21 C 2.817057 5.817207 2.893050 2.394429 2.668879 22 C 1.776468 6.660184 4.206491 2.869203 2.955530 23 C 1.695887 8.397487 6.635872 4.446765 4.349517 24 C 2.561639 8.535729 6.096086 4.904037 4.844941 25 C 3.995034 9.758855 7.092430 6.362737 6.280249 26 C 4.690202 10.843090 8.448975 7.315931 7.203958 27 C 6.068448 12.016214 9.458718 8.654644 8.534524 28 C 6.772420 12.217509 9.308618 9.142593 9.036828 29 C 6.317465 11.272475 8.099632 8.405829 8.326049 30 C 5.007301 10.016759 6.901893 7.021647 6.957260 31 C 8.197108 13.525388 10.549650 10.567138 10.454177 32 H 8.313093 5.790834 5.449039 5.625583 6.169149 33 H 5.003988 5.987952 5.602744 2.745743 3.467463 34 H 4.754583 2.555353 4.535471 2.434615 2.004696 35 H 8.051663 2.606032 4.543052 6.109061 5.808795 36 H 3.763943 6.108020 2.224147 3.376029 3.632149 37 H 2.428728 9.161000 7.703700 5.219986 5.078871 38 H 4.403130 10.886014 8.837951 7.163294 7.041571 39 H 6.757736 12.877577 10.486779 9.441647 9.307632 40 H 7.151210 11.623712 8.226454 9.034673 8.966656 41 H 4.954785 9.338829 5.956566 6.584770 6.550944 42 H 4.941118 6.224153 2.345762 3.304194 4.062184 43 H 3.919460 6.716570 3.903408 2.532674 3.472501 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190114 1.352109 0.000000 9 N 8.023729 6.949022 6.043366 0.000000 10 N 15.579910 14.374896 13.544654 7.604928 0.000000 11 C 1.359542 1.320514 2.080333 8.025696 15.537359 12 C 1.318557 2.208894 1.349079 6.809075 14.334615 13 C 3.595489 2.428625 1.440299 4.686279 12.125580 14 C 4.356195 3.398176 2.486593 3.781270 11.376007 15 C 4.502030 3.317282 2.956992 4.649815 12.061124 16 C 4.470211 3.853091 3.557212 5.578963 12.911983 17 C 5.178099 4.480963 4.550524 6.622344 13.698516 18 C 5.895489 4.717075 5.055091 6.863039 13.665916 19 C 5.860540 4.238727 4.602387 6.137012 12.893878 20 C 5.214205 3.514180 3.594836 5.044140 12.106646 21 C 5.782215 4.613421 3.778069 2.382246 9.932126 22 C 6.755905 5.853546 4.861044 1.338772 8.902145 23 C 8.483662 7.993094 6.833116 2.306966 7.774263 24 C 8.886521 8.038806 7.016724 1.344024 6.863079 25 C 10.307776 9.344270 8.378395 2.437870 5.391418 26 C 11.304373 10.509547 9.463854 3.719523 4.832095 27 C 12.622455 11.729901 10.730132 4.859846 3.508743 28 C 13.031857 11.915381 11.032617 5.061392 2.592652 29 C 12.183691 10.906114 10.122145 4.213289 3.512867 30 C 10.814999 9.586292 8.772273 2.828217 4.834914 31 C 14.435336 13.265603 12.414046 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975479 16.452464 33 H 2.148700 3.235469 2.136019 6.597140 14.029077 34 H 4.265194 4.195252 3.663706 5.786942 13.148946 35 H 6.743896 5.627551 6.072826 7.771359 14.308613 36 H 6.293373 4.773209 4.194056 2.556601 9.721830 37 H 9.202002 8.891353 7.679843 3.344098 7.715642 38 H 11.149688 10.568001 9.436519 4.079263 5.631482 39 H 13.420495 12.634767 11.587274 5.824591 3.487690 40 H 12.681974 11.251512 10.573852 4.850751 3.494646 41 H 10.218876 8.839257 8.130358 2.460150 5.655601 42 H 4.203742 2.488828 2.049588 4.795624 12.001050 43 H 3.982863 3.227626 2.078126 4.573018 11.841019 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332210 3.274846 1.548110 0.000000 15 C 4.193486 3.784437 2.562891 1.570339 0.000000 16 C 4.344621 3.968409 3.587647 2.570931 1.398591 17 C 4.846062 4.970128 4.736504 3.846741 2.405630 18 C 5.258963 5.741263 5.127847 4.378333 2.808005 19 C 5.077465 5.560744 4.434199 3.844458 2.396432 20 C 4.551973 4.668350 3.165823 2.588793 1.395920 21 C 5.684347 4.655412 2.502632 1.475916 2.431911 22 C 6.846525 5.534201 3.582133 2.571974 3.621957 23 C 8.843717 7.199051 5.653470 4.745034 5.856765 24 C 9.040720 7.621857 5.697482 4.798784 5.769160 25 C 10.401983 9.046218 7.014423 6.164965 7.040208 26 C 11.510792 10.015464 8.133135 7.304275 8.256472 27 C 12.775184 11.337665 9.367539 8.561607 9.448979 28 C 13.041180 11.779339 9.628749 8.842432 9.595705 29 C 12.079130 10.973292 8.709085 7.932571 8.576554 30 C 10.737167 9.603442 7.369325 6.559750 7.247105 31 C 14.413721 13.186983 11.000395 10.236196 10.948204 32 H 1.081463 3.130579 4.451150 5.289875 4.946905 33 H 3.147317 1.080308 2.855104 3.382969 4.176493 34 H 4.470549 3.718524 3.810698 2.792513 2.177356 35 H 6.065529 6.710372 6.204294 5.460421 3.890622 36 H 5.968979 5.268661 2.911256 2.193749 2.672817 37 H 9.669978 7.917593 6.566546 5.691490 6.818113 38 H 11.482811 9.849055 8.174746 7.354089 8.401048 39 H 13.643133 12.122921 10.247989 9.452067 10.385127 40 H 12.469302 11.513929 9.161669 8.423489 8.942755 41 H 10.030853 9.058706 6.733136 5.941767 6.502270 42 H 3.737591 3.335497 1.088299 2.174517 2.829632 43 H 4.104189 2.775401 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747622 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498284 5.671923 6.091053 5.468895 4.288818 23 C 6.445254 7.635360 8.231597 7.773590 6.665361 24 C 6.550293 7.636259 8.001431 7.379634 6.304622 25 C 7.853039 8.849483 9.092339 8.412447 7.412325 26 C 8.982929 10.014972 10.349888 9.736326 8.728784 27 C 10.205562 11.174519 11.417191 10.761963 9.809045 28 C 10.437109 11.304761 11.376388 10.632537 9.758431 29 C 9.487968 10.291946 10.249908 9.438572 8.604568 30 C 8.162766 9.024692 9.052526 8.257682 7.356572 31 C 11.795884 12.615282 12.624560 11.862845 11.039926 32 H 5.002321 5.244356 5.510161 5.403598 5.111091 33 H 4.293049 5.436834 6.354699 6.223989 5.250610 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950840 4.873075 4.863685 3.898166 2.685099 37 H 7.300659 8.494428 9.169359 8.782912 7.692922 38 H 9.033731 10.134131 10.607323 10.078285 9.029986 39 H 11.092143 12.085097 12.387568 11.772870 10.809443 40 H 9.898380 10.604369 10.421352 9.550037 8.804912 41 H 7.487808 8.282156 8.197339 7.332343 6.468121 42 H 4.056024 5.019262 5.113046 4.178196 2.923243 43 H 4.454016 5.694672 6.169930 5.483931 4.179097 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805744 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606884 2.550687 1.471915 0.000000 26 C 6.033858 4.737232 3.023271 2.510415 1.401608 27 C 7.229512 5.992599 4.407777 3.779839 2.422880 28 C 7.421197 6.335032 5.220513 4.270452 2.798770 29 C 6.471050 5.545567 4.967571 3.758865 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748911 6.625635 5.700613 4.228950 32 H 6.612733 7.826896 9.881925 10.034131 11.375496 33 H 4.665163 5.296370 6.648706 7.244075 8.689837 34 H 3.878484 4.604069 6.256842 6.591455 7.960655 35 H 6.018263 7.072419 9.157798 8.893059 9.919557 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220097 4.855477 2.719778 2.747601 2.166067 39 H 8.167299 6.884395 5.064706 4.657061 3.406995 40 H 6.949030 6.185121 5.912605 4.627199 3.407022 41 H 4.468346 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908823 6.128617 5.933258 7.124240 43 H 2.775241 3.500326 5.244162 5.409431 6.721831 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515973 13.763667 13.980686 12.974855 11.647489 33 H 9.546084 10.897198 11.455159 10.758742 9.388927 34 H 8.977071 10.256202 10.628421 9.791768 8.445403 35 H 11.173471 12.192737 12.096102 10.952434 9.811939 36 H 6.257389 7.325871 7.312100 6.215279 4.918282 37 H 2.893350 4.226968 5.274261 5.306353 4.314885 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874256 3.398948 2.148391 1.084244 42 H 8.326684 9.474879 9.586125 8.565914 7.281299 43 H 7.730557 8.979862 9.340413 8.529142 7.205115 31 32 33 34 35 31 C 0.000000 32 H 15.339015 0.000000 33 H 12.874026 4.162546 0.000000 34 H 12.014910 5.202374 3.817976 0.000000 35 H 13.299282 6.172348 7.344538 4.269943 0.000000 36 H 8.627976 6.802856 5.447701 4.514531 5.834167 37 H 6.607024 10.723580 7.262115 7.003739 10.079388 38 H 4.580430 12.518265 9.275824 8.898429 11.461921 39 H 2.671523 14.650879 11.616936 11.075315 13.164872 40 H 2.675272 13.314467 11.386612 10.302989 11.063764 41 H 4.599810 10.895484 8.955324 7.883894 8.943175 42 H 10.907911 4.578364 3.837985 4.515005 6.150707 43 H 10.714263 5.130625 2.775481 4.496805 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615621 2.225215 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535667 6.330947 4.959228 4.302660 0.000000 41 H 4.103701 4.794076 4.299278 4.958843 2.482748 42 H 2.689561 7.105178 8.497593 10.407565 8.903016 43 H 3.324284 6.077513 7.689512 9.801651 9.061016 41 42 43 41 H 0.000000 42 H 6.540964 0.000000 43 H 6.690962 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2212076069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000043 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1703 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 945 573. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000323 -0.000000082 -0.000000105 2 9 -0.000000624 -0.000000060 0.000000363 3 9 -0.000000388 0.000000155 0.000000009 4 8 -0.000000413 -0.000000008 -0.000000031 5 1 0.000000245 0.000000037 -0.000000004 6 7 -0.000000666 0.000000400 -0.000000399 7 7 -0.000000539 0.000000328 -0.000000376 8 7 -0.000000478 0.000000323 -0.000000179 9 7 0.000000253 -0.000000084 -0.000000035 10 7 0.000000956 -0.000000448 0.000000396 11 6 -0.000000532 0.000000523 -0.000000459 12 6 -0.000000234 0.000000315 -0.000000511 13 6 -0.000000350 0.000000267 -0.000000339 14 6 -0.000000042 0.000000194 0.000000094 15 6 -0.000000469 0.000000298 -0.000000182 16 6 -0.000000357 0.000000023 0.000000187 17 6 -0.000000753 -0.000000060 0.000000098 18 6 -0.000000767 -0.000000025 0.000000225 19 6 -0.000000699 0.000000016 0.000000122 20 6 -0.000000702 -0.000000126 0.000000239 21 6 -0.000000055 -0.000000008 -0.000000181 22 6 0.000000104 0.000000051 -0.000000020 23 6 0.000000504 -0.000000093 0.000000103 24 6 0.000000389 -0.000000200 0.000000055 25 6 0.000000509 -0.000000252 0.000000156 26 6 0.000000780 -0.000000297 0.000000072 27 6 0.000000845 -0.000000357 0.000000217 28 6 0.000000729 -0.000000297 0.000000328 29 6 0.000000569 -0.000000246 0.000000208 30 6 0.000000454 -0.000000182 0.000000177 31 6 0.000000934 -0.000000475 0.000000123 32 1 -0.000000850 0.000000486 -0.000000364 33 1 -0.000000176 0.000000419 -0.000000393 34 1 -0.000000359 0.000000066 0.000000083 35 1 -0.000000850 -0.000000122 0.000000420 36 1 -0.000000145 0.000000043 -0.000000055 37 1 0.000000676 -0.000000111 -0.000000031 38 1 0.000000829 -0.000000192 0.000000067 39 1 0.000001040 -0.000000339 0.000000125 40 1 0.000000483 -0.000000340 0.000000263 41 1 0.000000280 -0.000000202 0.000000184 42 1 -0.000000360 0.000000269 -0.000000310 43 1 -0.000000096 0.000000396 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000048 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= 2.32D-11 DEPred=-7.94D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 1.11D-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 -1 0 0 Eigenvalues --- 0.00069 0.00350 0.00478 0.00522 0.00987 Eigenvalues --- 0.01241 0.01494 0.01532 0.01710 0.01785 Eigenvalues --- 0.01814 0.01855 0.01942 0.02015 0.02059 Eigenvalues --- 0.02062 0.02064 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02173 0.02200 0.02206 0.02219 Eigenvalues --- 0.02283 0.02292 0.02395 0.02481 0.02502 Eigenvalues --- 0.02531 0.03524 0.04625 0.04844 0.05235 Eigenvalues --- 0.05589 0.06188 0.06381 0.07306 0.07440 Eigenvalues --- 0.07921 0.08179 0.09490 0.12838 0.12929 Eigenvalues --- 0.15523 0.15600 0.15824 0.15974 0.15987 Eigenvalues --- 0.16001 0.16003 0.16008 0.16025 0.16092 Eigenvalues --- 0.16460 0.16672 0.19135 0.20665 0.22032 Eigenvalues --- 0.22568 0.22927 0.23221 0.23598 0.23830 Eigenvalues --- 0.23900 0.24356 0.24474 0.24885 0.24997 Eigenvalues --- 0.25051 0.25085 0.25316 0.25851 0.26428 Eigenvalues --- 0.27166 0.28183 0.31860 0.33275 0.34065 Eigenvalues --- 0.34343 0.34591 0.34956 0.35200 0.35318 Eigenvalues --- 0.35358 0.35389 0.35459 0.35528 0.35685 Eigenvalues --- 0.35848 0.35917 0.36398 0.36703 0.39318 Eigenvalues --- 0.39788 0.40443 0.41183 0.41697 0.42350 Eigenvalues --- 0.43515 0.43782 0.44524 0.45380 0.45744 Eigenvalues --- 0.46245 0.46556 0.46608 0.47512 0.48776 Eigenvalues --- 0.48968 0.50512 0.51493 0.52086 0.52151 Eigenvalues --- 0.53494 0.54197 0.55097 0.56478 0.58906 Eigenvalues --- 0.60299 0.65896 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.10319651D-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: 0.34578 0.65422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 -0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 -0.00000 0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 -0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 0.00000 -0.00000 0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R15 2.19675 0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 -0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 -0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D98 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.473836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184428 5.341902 7.723885 2 9 0 -0.328878 7.423307 1.449470 3 9 0 2.957719 10.173410 4.813210 4 8 0 2.719055 5.928617 5.038503 5 1 0 1.768674 5.754296 5.013079 6 7 0 5.161033 6.085099 1.612899 7 7 0 4.922059 8.146524 2.519085 8 7 0 4.749612 7.189710 3.458750 9 7 0 1.884175 7.712825 8.753834 10 7 0 -0.102149 9.172081 15.948277 11 6 0 5.165699 7.432946 1.435017 12 6 0 4.891468 5.970679 2.898526 13 6 0 4.419330 7.539635 4.816294 14 6 0 2.921001 7.321134 5.138648 15 6 0 2.018443 8.108162 4.122803 16 6 0 1.206825 7.407823 3.224550 17 6 0 0.446491 8.112709 2.301814 18 6 0 0.412217 9.511257 2.296262 19 6 0 1.251844 10.166437 3.164306 20 6 0 2.058527 9.501080 4.040547 21 6 0 2.569986 7.837820 6.475866 22 6 0 2.206127 7.113953 7.600574 23 6 0 1.742507 5.489933 9.354476 24 6 0 1.633562 6.829453 9.735286 25 6 0 1.264057 7.309499 11.076761 26 6 0 1.090056 6.428872 12.153202 27 6 0 0.738518 6.903638 13.406876 28 6 0 0.555680 8.279162 13.604818 29 6 0 0.730451 9.168731 12.535507 30 6 0 1.081580 8.683768 11.286010 31 6 0 0.192910 8.772492 14.897274 32 1 0 5.360154 7.903615 0.480962 33 1 0 4.789301 5.054062 3.461057 34 1 0 1.200430 6.325473 3.177417 35 1 0 -0.315445 10.020257 1.666424 36 1 0 2.582196 8.914536 6.607938 37 1 0 1.573560 4.608205 9.957100 38 1 0 1.234970 5.361448 12.023386 39 1 0 0.606537 6.217301 14.236253 40 1 0 0.589244 10.232908 12.691104 41 1 0 1.219006 9.363422 10.452482 42 1 0 4.679707 8.586970 4.956611 43 1 0 5.002334 6.920850 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072287 0.000000 3 F 5.693283 5.447892 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459219 4.580649 0.966570 0.000000 6 N 6.837885 5.653020 5.640113 4.209810 4.814432 7 N 6.515402 5.407352 3.637294 4.014947 4.678311 8 N 5.309043 5.466519 3.734690 2.865159 3.655454 9 N 2.602349 7.637745 4.768175 4.205248 4.224029 10 N 9.356245 14.605650 11.591167 11.726143 11.608608 11 C 7.267070 5.494604 4.878269 4.608056 5.211542 12 C 5.568439 5.609091 5.006831 3.049696 3.777565 13 C 4.275383 5.821900 3.012157 2.352804 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465720 2.528965 16 C 5.046558 2.347239 3.638398 2.786631 2.499733 17 C 6.332192 1.342744 4.106076 4.174238 3.829000 18 C 7.069890 2.371879 3.640475 5.067217 4.830717 19 C 6.703403 3.600570 2.372539 4.860497 4.811659 20 C 5.557120 4.090297 1.362931 3.767585 3.881781 21 C 2.817057 5.817206 2.893050 2.394429 2.668880 22 C 1.776468 6.660182 4.206491 2.869203 2.955531 23 C 1.695887 8.397481 6.635872 4.446765 4.349517 24 C 2.561639 8.535723 6.096086 4.904036 4.844941 25 C 3.995035 9.758849 7.092429 6.362737 6.280250 26 C 4.690203 10.843070 8.448977 7.315931 7.203953 27 C 6.068448 12.016195 9.458719 8.654644 8.534520 28 C 6.772421 12.217505 9.308616 9.142593 9.036829 29 C 6.317466 11.272485 8.099628 8.405829 8.326056 30 C 5.007302 10.016770 6.901889 7.021647 6.957267 31 C 8.197109 13.525383 10.549648 10.567138 10.454179 32 H 8.313095 5.790836 5.449040 5.625584 6.169148 33 H 5.003990 5.987951 5.602744 2.745742 3.467461 34 H 4.754580 2.555352 4.535471 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808794 36 H 3.763943 6.108020 2.224147 3.376029 3.632150 37 H 2.428728 9.160995 7.703700 5.219985 5.078871 38 H 4.403131 10.885981 8.837956 7.163294 7.041560 39 H 6.757736 12.877549 10.486782 9.441646 9.307625 40 H 7.151211 11.623733 8.226447 9.034674 8.966666 41 H 4.954786 9.338855 5.956558 6.584770 6.550957 42 H 4.941122 6.224152 2.345762 3.304194 4.062184 43 H 3.919465 6.716570 3.903407 2.532675 3.472501 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190114 1.352109 0.000000 9 N 8.023730 6.949024 6.043368 0.000000 10 N 15.579910 14.374896 13.544654 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025697 15.537359 12 C 1.318557 2.208894 1.349079 6.809076 14.334615 13 C 3.595489 2.428625 1.440299 4.686281 12.125580 14 C 4.356195 3.398177 2.486593 3.781270 11.376006 15 C 4.502031 3.317284 2.956993 4.649813 12.061122 16 C 4.470211 3.853093 3.557213 5.578961 12.911980 17 C 5.178099 4.480966 4.550525 6.622341 13.698512 18 C 5.895490 4.717078 5.055092 6.863035 13.665911 19 C 5.860541 4.238730 4.602388 6.137009 12.893873 20 C 5.214206 3.514183 3.594837 5.044138 12.106642 21 C 5.782215 4.613422 3.778069 2.382246 9.932126 22 C 6.755906 5.853547 4.861045 1.338772 8.902145 23 C 8.483664 7.993097 6.833119 2.306966 7.774264 24 C 8.886523 8.038808 7.016727 1.344024 6.863079 25 C 10.307777 9.344272 8.378397 2.437870 5.391418 26 C 11.304381 10.509557 9.463864 3.719525 4.832095 27 C 12.622462 11.729910 10.730141 4.859847 3.508742 28 C 13.031858 11.915382 11.032618 5.061391 2.592652 29 C 12.183687 10.906108 10.122139 4.213288 3.512867 30 C 10.814994 9.586286 8.772267 2.828216 4.834914 31 C 14.435337 13.265604 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975480 16.452465 33 H 2.148700 3.235469 2.136019 6.597141 14.029078 34 H 4.265193 4.195253 3.663706 5.786940 13.148945 35 H 6.743898 5.627554 6.072828 7.771355 14.308607 36 H 6.293372 4.773209 4.194056 2.556602 9.721829 37 H 9.202003 8.891356 7.679845 3.344098 7.715644 38 H 11.149703 10.568018 9.436537 4.079266 5.631481 39 H 13.420506 12.634780 11.587287 5.824592 3.487690 40 H 12.681964 11.251501 10.573840 4.850749 3.494646 41 H 10.218865 8.839244 8.130343 2.460147 5.655601 42 H 4.203742 2.488827 2.049587 4.795626 12.001051 43 H 3.982863 3.227626 2.078126 4.573020 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332211 3.274846 1.548110 0.000000 15 C 4.193487 3.784437 2.562891 1.570339 0.000000 16 C 4.344623 3.968409 3.587647 2.570931 1.398591 17 C 4.846064 4.970128 4.736504 3.846741 2.405630 18 C 5.258965 5.741263 5.127847 4.378333 2.808005 19 C 5.077467 5.560745 4.434199 3.844459 2.396432 20 C 4.551976 4.668351 3.165824 2.588793 1.395920 21 C 5.684348 4.655412 2.502632 1.475916 2.431910 22 C 6.846526 5.534202 3.582134 2.571974 3.621956 23 C 8.843720 7.199053 5.653473 4.745035 5.856762 24 C 9.040722 7.621859 5.697485 4.798784 5.769158 25 C 10.401985 9.046220 7.014425 6.164965 7.040206 26 C 11.510800 10.015473 8.133147 7.304277 8.256466 27 C 12.775191 11.337673 9.367549 8.561608 9.448973 28 C 13.041181 11.779340 9.628751 8.842432 9.595703 29 C 12.079125 10.973286 8.709078 7.932569 8.576556 30 C 10.737162 9.603436 7.369317 6.559749 7.247107 31 C 14.413722 13.186984 11.000396 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289876 4.946906 33 H 3.147317 1.080308 2.855104 3.382968 4.176493 34 H 4.470549 3.718523 3.810698 2.792514 2.177356 35 H 6.065532 6.710373 6.204294 5.460421 3.890622 36 H 5.968979 5.268660 2.911255 2.193749 2.672817 37 H 9.669980 7.917595 6.566549 5.691490 6.818110 38 H 11.482826 9.849072 8.174767 7.354093 8.401040 39 H 13.643145 12.122934 10.248004 9.452069 10.385119 40 H 12.469292 11.513919 9.161655 8.423486 8.942759 41 H 10.030842 9.058694 6.733118 5.941764 6.502277 42 H 3.737591 3.335497 1.088299 2.174516 2.829632 43 H 4.104189 2.775402 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747622 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992539 4.257509 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288817 23 C 6.445250 7.635356 8.231592 7.773587 6.665359 24 C 6.550289 7.636255 8.001427 7.379630 6.304620 25 C 7.853035 8.849478 9.092334 8.412443 7.412322 26 C 8.982917 10.014956 10.349871 9.736315 8.728778 27 C 10.205551 11.174504 11.417176 10.761952 9.809039 28 C 10.437106 11.304757 11.376383 10.632533 9.758428 29 C 9.487974 10.291953 10.249914 9.438574 8.604568 30 C 8.162772 9.024701 9.052533 8.257686 7.356572 31 C 11.795881 12.615278 12.624554 11.862840 11.039922 32 H 5.002322 5.244359 5.510164 5.403601 5.111094 33 H 4.293048 5.436834 6.354699 6.223989 5.250610 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300656 8.494423 9.169355 8.782909 7.692919 38 H 9.033712 10.134106 10.607298 10.078269 9.029978 39 H 11.092127 12.085075 12.387546 11.772855 10.809435 40 H 9.898392 10.604385 10.421366 9.550045 8.804914 41 H 7.487824 8.282177 8.197359 7.332355 6.468126 42 H 4.056024 5.019261 5.113046 4.178195 2.923243 43 H 4.454016 5.694673 6.169930 5.483931 4.179097 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606884 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471048 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612733 7.826897 9.881927 10.034133 11.375498 33 H 4.665163 5.296370 6.648708 7.244077 8.689839 34 H 3.878484 4.604068 6.256838 6.591452 7.960653 35 H 6.018262 7.072416 9.157792 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884396 5.064705 4.657061 3.406995 40 H 6.949027 6.185119 5.912607 4.627199 3.407022 41 H 4.468342 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908825 6.128621 5.933262 7.124243 43 H 2.775241 3.500328 5.244167 5.409436 6.721835 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515981 13.763674 13.980687 12.974850 11.647484 33 H 9.546093 10.897206 11.455161 10.758737 9.388921 34 H 8.977059 10.256192 10.628419 9.791775 8.445411 35 H 11.173451 12.192718 12.096096 10.952441 9.811948 36 H 6.257392 7.325873 7.312099 6.215275 4.918278 37 H 2.893349 4.226968 5.274263 5.306356 4.314888 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326698 9.474891 9.586127 8.565905 7.281289 43 H 7.730575 8.979876 9.340415 8.529132 7.205103 31 32 33 34 35 31 C 0.000000 32 H 15.339016 0.000000 33 H 12.874027 4.162546 0.000000 34 H 12.014909 5.202375 3.817974 0.000000 35 H 13.299276 6.172352 7.344538 4.269943 0.000000 36 H 8.627975 6.802856 5.447700 4.514532 5.834167 37 H 6.607026 10.723582 7.262117 7.003736 10.079382 38 H 4.580430 12.518279 9.275841 8.898410 11.461891 39 H 2.671523 14.650889 11.616948 11.075300 13.164845 40 H 2.675272 13.314457 11.386602 10.303002 11.063782 41 H 4.599810 10.895474 8.955312 7.883911 8.943198 42 H 10.907912 4.578364 3.837985 4.515004 6.150706 43 H 10.714265 5.130625 2.775483 4.496805 7.253343 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615627 2.225209 0.000000 39 H 8.328835 4.672845 2.454423 0.000000 40 H 6.535662 6.330951 4.959227 4.302660 0.000000 41 H 4.103693 4.794080 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497618 10.407584 8.902999 43 H 3.324283 6.077517 7.689542 9.801673 9.060997 41 42 43 41 H 0.000000 42 H 6.540942 0.000000 43 H 6.690937 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158152 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211936881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3003 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1717 222. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000332 -0.000000093 -0.000000103 2 9 -0.000000618 -0.000000045 0.000000366 3 9 -0.000000423 0.000000169 0.000000037 4 8 -0.000000299 0.000000025 -0.000000080 5 1 0.000000145 0.000000038 0.000000008 6 7 -0.000000568 0.000000409 -0.000000370 7 7 -0.000000575 0.000000365 -0.000000377 8 7 -0.000000428 0.000000337 -0.000000198 9 7 0.000000231 -0.000000098 0.000000014 10 7 0.000000956 -0.000000457 0.000000371 11 6 -0.000000595 0.000000500 -0.000000416 12 6 -0.000000335 0.000000319 -0.000000528 13 6 -0.000000305 0.000000249 -0.000000337 14 6 -0.000000066 0.000000136 0.000000069 15 6 -0.000000474 0.000000266 -0.000000138 16 6 -0.000000403 0.000000014 0.000000149 17 6 -0.000000720 -0.000000083 0.000000117 18 6 -0.000000780 -0.000000044 0.000000257 19 6 -0.000000679 0.000000016 0.000000165 20 6 -0.000000641 -0.000000085 0.000000116 21 6 -0.000000060 -0.000000011 -0.000000145 22 6 0.000000111 0.000000060 -0.000000001 23 6 0.000000485 -0.000000072 0.000000079 24 6 0.000000411 -0.000000170 0.000000031 25 6 0.000000529 -0.000000246 0.000000139 26 6 0.000000785 -0.000000271 0.000000053 27 6 0.000000874 -0.000000379 0.000000191 28 6 0.000000744 -0.000000321 0.000000275 29 6 0.000000555 -0.000000243 0.000000167 30 6 0.000000447 -0.000000219 0.000000161 31 6 0.000000908 -0.000000429 0.000000247 32 1 -0.000000840 0.000000488 -0.000000370 33 1 -0.000000189 0.000000390 -0.000000388 34 1 -0.000000350 0.000000052 0.000000094 35 1 -0.000000861 -0.000000106 0.000000396 36 1 -0.000000149 0.000000060 -0.000000044 37 1 0.000000671 -0.000000121 -0.000000030 38 1 0.000000846 -0.000000201 0.000000068 39 1 0.000001044 -0.000000344 0.000000150 40 1 0.000000469 -0.000000323 0.000000274 41 1 0.000000270 -0.000000199 0.000000176 42 1 -0.000000360 0.000000291 -0.000000304 43 1 -0.000000094 0.000000374 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000032 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= -3.37D-11 DEPred=-9.47D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 7.16D-05 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 -1 0 0 Eigenvalues --- 0.00069 0.00358 0.00477 0.00513 0.00975 Eigenvalues --- 0.01239 0.01497 0.01533 0.01708 0.01786 Eigenvalues --- 0.01814 0.01865 0.01923 0.02015 0.02058 Eigenvalues --- 0.02063 0.02065 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02174 0.02199 0.02206 0.02228 Eigenvalues --- 0.02281 0.02291 0.02399 0.02481 0.02500 Eigenvalues --- 0.02531 0.03523 0.04628 0.04847 0.05268 Eigenvalues --- 0.05600 0.06203 0.06390 0.07303 0.07413 Eigenvalues --- 0.07920 0.08174 0.09479 0.12819 0.12939 Eigenvalues --- 0.15525 0.15604 0.15808 0.15971 0.15989 Eigenvalues --- 0.16001 0.16003 0.16008 0.16021 0.16089 Eigenvalues --- 0.16455 0.16692 0.19147 0.20668 0.22032 Eigenvalues --- 0.22582 0.22918 0.23214 0.23597 0.23831 Eigenvalues --- 0.23906 0.24368 0.24488 0.24871 0.24970 Eigenvalues --- 0.25051 0.25091 0.25274 0.25851 0.26508 Eigenvalues --- 0.27086 0.28225 0.31884 0.33263 0.34016 Eigenvalues --- 0.34338 0.34600 0.34956 0.35202 0.35318 Eigenvalues --- 0.35358 0.35386 0.35457 0.35529 0.35681 Eigenvalues --- 0.35847 0.35914 0.36365 0.36668 0.39411 Eigenvalues --- 0.39812 0.40437 0.41126 0.41691 0.42350 Eigenvalues --- 0.43517 0.43738 0.44505 0.45369 0.45678 Eigenvalues --- 0.46239 0.46548 0.46611 0.47469 0.48767 Eigenvalues --- 0.48987 0.50612 0.51475 0.52136 0.52162 Eigenvalues --- 0.53503 0.54208 0.55078 0.56451 0.58732 Eigenvalues --- 0.60176 0.65785 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.52059929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.92331662D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08354 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 -0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 0.00000 0.00000 -0.00000 -0.00000 3.12940 D5 -2.89982 0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 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0.09583 D82 -3.04649 0.00000 0.00000 0.00001 0.00001 -3.04649 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 -0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13264 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.124682D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184425 5.341902 7.723885 2 9 0 -0.328876 7.423311 1.449466 3 9 0 2.957719 10.173410 4.813211 4 8 0 2.719052 5.928618 5.038502 5 1 0 1.768671 5.754297 5.013078 6 7 0 5.161031 6.085096 1.612900 7 7 0 4.922063 8.146521 2.519087 8 7 0 4.749611 7.189708 3.458751 9 7 0 1.884174 7.712825 8.753834 10 7 0 -0.102148 9.172080 15.948278 11 6 0 5.165703 7.432943 1.435019 12 6 0 4.891463 5.970676 2.898526 13 6 0 4.419328 7.539634 4.816295 14 6 0 2.921000 7.321134 5.138648 15 6 0 2.018442 8.108163 4.122802 16 6 0 1.206825 7.407825 3.224548 17 6 0 0.446493 8.112712 2.301811 18 6 0 0.412220 9.511260 2.296259 19 6 0 1.251847 10.166439 3.164304 20 6 0 2.058528 9.501081 4.040547 21 6 0 2.569984 7.837820 6.475866 22 6 0 2.206125 7.113953 7.600574 23 6 0 1.742505 5.489933 9.354476 24 6 0 1.633561 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090067 6.428873 12.153205 27 6 0 0.738528 6.903638 13.406879 28 6 0 0.555681 8.279161 13.604819 29 6 0 0.730442 9.168730 12.535506 30 6 0 1.081571 8.683767 11.286009 31 6 0 0.192912 8.772491 14.897275 32 1 0 5.360161 7.903612 0.480964 33 1 0 4.789292 5.054060 3.461057 34 1 0 1.200429 6.325475 3.177415 35 1 0 -0.315440 10.020261 1.666420 36 1 0 2.582195 8.914536 6.607938 37 1 0 1.573557 4.608206 9.957100 38 1 0 1.234989 5.361450 12.023390 39 1 0 0.606556 6.217302 14.236258 40 1 0 0.589227 10.232906 12.691102 41 1 0 1.218989 9.363420 10.452479 42 1 0 4.679706 8.586968 4.956611 43 1 0 5.002332 6.920849 5.503856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072289 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459220 4.580649 0.966570 0.000000 6 N 6.837884 5.653018 5.640114 4.209810 4.814432 7 N 6.515403 5.407355 3.637297 4.014949 4.678314 8 N 5.309043 5.466518 3.734691 2.865159 3.655454 9 N 2.602349 7.637748 4.768174 4.205248 4.224030 10 N 9.356245 14.605655 11.591168 11.726143 11.608609 11 C 7.267070 5.494606 4.878272 4.608057 5.211544 12 C 5.568438 5.609087 5.006831 3.049695 3.777563 13 C 4.275383 5.821899 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528965 16 C 5.046560 2.347239 3.638398 2.786631 2.499734 17 C 6.332194 1.342744 4.106077 4.174239 3.829001 18 C 7.069892 2.371879 3.640475 5.067218 4.830718 19 C 6.703405 3.600570 2.372539 4.860497 4.811660 20 C 5.557121 4.090297 1.362931 3.767585 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660184 4.206490 2.869202 2.955531 23 C 1.695887 8.397485 6.635872 4.446765 4.349518 24 C 2.561639 8.535727 6.096086 4.904036 4.844942 25 C 3.995035 9.758853 7.092429 6.362737 6.280251 26 C 4.690203 10.843078 8.448976 7.315931 7.203955 27 C 6.068448 12.016203 9.458718 8.654644 8.534522 28 C 6.772421 12.217509 9.308616 9.142593 9.036830 29 C 6.317466 11.272485 8.099628 8.405829 8.326055 30 C 5.007302 10.016770 6.901889 7.021647 6.957266 31 C 8.197109 13.525388 10.549648 10.567138 10.454179 32 H 8.313095 5.790840 5.449043 5.625586 6.169150 33 H 5.003987 5.987946 5.602743 2.745739 3.467457 34 H 4.754582 2.555352 4.535471 2.434616 2.004695 35 H 8.051662 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428728 9.160999 7.703700 5.219985 5.078872 38 H 4.403131 10.885992 8.837955 7.163294 7.041564 39 H 6.757736 12.877559 10.486781 9.441646 9.307627 40 H 7.151211 11.623730 8.226448 9.034674 8.966665 41 H 4.954786 9.338851 5.956560 6.584770 6.550954 42 H 4.941122 6.224151 2.345761 3.304194 4.062184 43 H 3.919464 6.716570 3.903406 2.532676 3.472502 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352109 0.000000 9 N 8.023730 6.949025 6.043367 0.000000 10 N 15.579910 14.374897 13.544654 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025698 15.537360 12 C 1.318557 2.208894 1.349079 6.809075 14.334615 13 C 3.595489 2.428625 1.440299 4.686280 12.125580 14 C 4.356195 3.398179 2.486593 3.781270 11.376007 15 C 4.502030 3.317287 2.956993 4.649814 12.061124 16 C 4.470210 3.853096 3.557212 5.578963 12.911983 17 C 5.178097 4.480969 4.550524 6.622344 13.698516 18 C 5.895488 4.717080 5.055091 6.863038 13.665916 19 C 5.860540 4.238733 4.602388 6.137011 12.893877 20 C 5.214207 3.514187 3.594838 5.044138 12.106644 21 C 5.782215 4.613424 3.778069 2.382246 9.932126 22 C 6.755905 5.853549 4.861045 1.338772 8.902145 23 C 8.483663 7.993097 6.833118 2.306966 7.774264 24 C 8.886522 8.038809 7.016726 1.344024 6.863079 25 C 10.307777 9.344272 8.378397 2.437870 5.391418 26 C 11.304378 10.509555 9.463861 3.719524 4.832095 27 C 12.622460 11.729908 10.730139 4.859847 3.508743 28 C 13.031857 11.915383 11.032618 5.061392 2.592652 29 C 12.183688 10.906111 10.122141 4.213288 3.512867 30 C 10.814995 9.586289 8.772269 2.828216 4.834915 31 C 14.435336 13.265605 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975481 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029076 34 H 4.265191 4.195255 3.663706 5.786942 13.148947 35 H 6.743895 5.627556 6.072827 7.771358 14.308613 36 H 6.293373 4.773211 4.194056 2.556602 9.721830 37 H 9.202002 8.891356 7.679844 3.344098 7.715644 38 H 11.149699 10.568015 9.436533 4.079265 5.631481 39 H 13.420503 12.634777 11.587284 5.824592 3.487690 40 H 12.681967 11.251505 10.573843 4.850750 3.494646 41 H 10.218868 8.839248 8.130347 2.460148 5.655602 42 H 4.203742 2.488826 2.049587 4.795626 12.001051 43 H 3.982864 3.227625 2.078126 4.573018 11.841018 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332212 3.274845 1.548110 0.000000 15 C 4.193489 3.784436 2.562891 1.570340 0.000000 16 C 4.344625 3.968406 3.587647 2.570931 1.398591 17 C 4.846066 4.970125 4.736504 3.846742 2.405630 18 C 5.258967 5.741261 5.127846 4.378333 2.808005 19 C 5.077469 5.560743 4.434198 3.844459 2.396432 20 C 4.551978 4.668350 3.165823 2.588793 1.395920 21 C 5.684349 4.655411 2.502632 1.475916 2.431911 22 C 6.846527 5.534201 3.582134 2.571974 3.621957 23 C 8.843720 7.199052 5.653472 4.745035 5.856764 24 C 9.040723 7.621858 5.697485 4.798784 5.769160 25 C 10.401985 9.046219 7.014425 6.164965 7.040207 26 C 11.510799 10.015470 8.133144 7.304277 8.256468 27 C 12.775190 11.337671 9.367546 8.561608 9.448976 28 C 13.041182 11.779339 9.628750 8.842432 9.595705 29 C 12.079127 10.973287 8.709079 7.932570 8.576557 30 C 10.737164 9.603437 7.369319 6.559749 7.247108 31 C 14.413722 13.186984 11.000396 10.236196 10.948203 32 H 1.081463 3.130579 4.451150 5.289878 4.946909 33 H 3.147317 1.080308 2.855104 3.382966 4.176490 34 H 4.470551 3.718520 3.810698 2.792514 2.177356 35 H 6.065533 6.710370 6.204294 5.460421 3.890622 36 H 5.968981 5.268660 2.911255 2.193749 2.672818 37 H 9.669980 7.917594 6.566548 5.691490 6.818112 38 H 11.482823 9.849067 8.174762 7.354092 8.401043 39 H 13.643142 12.122930 10.248000 9.452069 10.385122 40 H 12.469295 11.513921 9.161658 8.423487 8.942759 41 H 10.030846 9.058697 6.733123 5.941765 6.502276 42 H 3.737590 3.335497 1.088299 2.174516 2.829631 43 H 4.104189 2.775404 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498284 5.671923 6.091053 5.468894 4.288817 23 C 6.445252 7.635359 8.231595 7.773589 6.665360 24 C 6.550292 7.636258 8.001430 7.379633 6.304620 25 C 7.853038 8.849482 9.092338 8.412446 7.412323 26 C 8.982922 10.014962 10.349878 9.736319 8.728780 27 C 10.205556 11.174511 11.417182 10.761957 9.809041 28 C 10.437109 11.304761 11.376387 10.632536 9.758429 29 C 9.487974 10.291954 10.249916 9.438576 8.604568 30 C 8.162772 9.024701 9.052534 8.257687 7.356572 31 C 11.795884 12.615282 12.624559 11.862843 11.039924 32 H 5.002326 5.244362 5.510167 5.403604 5.111097 33 H 4.293044 5.436829 6.354695 6.223986 5.250608 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300658 8.494427 9.169358 8.782911 7.692920 38 H 9.033718 10.134114 10.607307 10.078274 9.029981 39 H 11.092133 12.085083 12.387554 11.772861 10.809438 40 H 9.898391 10.604384 10.421366 9.550045 8.804914 41 H 7.487822 8.282174 8.197357 7.332353 6.468125 42 H 4.056023 5.019260 5.113044 4.178194 2.923242 43 H 4.454016 5.694672 6.169929 5.483930 4.179097 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800240 7.748912 6.625636 5.700614 4.228950 32 H 6.612735 7.826899 9.881928 10.034134 11.375499 33 H 4.665161 5.296368 6.648706 7.244075 8.689837 34 H 3.878485 4.604069 6.256841 6.591454 7.960655 35 H 6.018263 7.072418 9.157796 8.893057 9.919556 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220100 4.855480 2.719776 2.747602 2.166067 39 H 8.167301 6.884396 5.064706 4.657061 3.406995 40 H 6.949028 6.185120 5.912607 4.627199 3.407022 41 H 4.468343 3.764028 4.059998 2.665938 2.147173 42 H 2.705602 3.908825 6.128621 5.933261 7.124243 43 H 2.775240 3.500327 5.244165 5.409434 6.721833 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515980 13.763674 13.980688 12.974853 11.647487 33 H 9.546089 10.897202 11.455159 10.758736 9.388921 34 H 8.977064 10.256196 10.628421 9.791775 8.445410 35 H 11.173459 12.192727 12.096101 10.952443 9.811949 36 H 6.257392 7.325873 7.312100 6.215277 4.918279 37 H 2.893349 4.226968 5.274263 5.306355 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326695 9.474888 9.586127 8.565908 7.281292 43 H 7.730570 8.979872 9.340413 8.529134 7.205105 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874026 4.162546 0.000000 34 H 12.014911 5.202378 3.817969 0.000000 35 H 13.299282 6.172354 7.344534 4.269943 0.000000 36 H 8.627975 6.802858 5.447699 4.514532 5.834168 37 H 6.607026 10.723582 7.262115 7.003739 10.079387 38 H 4.580430 12.518276 9.275835 8.898416 11.461902 39 H 2.671523 14.650888 11.616944 11.075305 13.164855 40 H 2.675272 13.314461 11.386603 10.303000 11.063781 41 H 4.599810 10.895478 8.955313 7.883908 8.943196 42 H 10.907912 4.578363 3.837986 4.515003 6.150705 43 H 10.714263 5.130624 2.775485 4.496805 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615626 2.225211 0.000000 39 H 8.328834 4.672845 2.454424 0.000000 40 H 6.535663 6.330950 4.959227 4.302660 0.000000 41 H 4.103696 4.794078 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497612 10.407580 8.903004 43 H 3.324282 6.077516 7.689534 9.801667 9.061000 41 42 43 41 H 0.000000 42 H 6.540948 0.000000 43 H 6.690942 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210530588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2170 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3420. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2512 1716. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 4 cycles NFock= 4 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 0.000000330 -0.000000048 -0.000000088 2 9 -0.000000635 -0.000000061 0.000000336 3 9 -0.000000500 0.000000140 0.000000012 4 8 -0.000000181 0.000000065 -0.000000119 5 1 0.000000032 0.000000030 0.000000008 6 7 -0.000000502 0.000000417 -0.000000366 7 7 -0.000000612 0.000000408 -0.000000350 8 7 -0.000000389 0.000000315 -0.000000275 9 7 0.000000232 -0.000000107 -0.000000045 10 7 0.000000966 -0.000000463 0.000000346 11 6 -0.000000644 0.000000467 -0.000000384 12 6 -0.000000394 0.000000348 -0.000000482 13 6 -0.000000280 0.000000248 -0.000000306 14 6 -0.000000090 0.000000111 0.000000021 15 6 -0.000000428 0.000000159 -0.000000002 16 6 -0.000000438 -0.000000012 0.000000115 17 6 -0.000000685 -0.000000117 0.000000139 18 6 -0.000000775 -0.000000012 0.000000290 19 6 -0.000000665 0.000000034 0.000000220 20 6 -0.000000539 0.000000044 0.000000024 21 6 -0.000000094 0.000000010 -0.000000077 22 6 0.000000113 0.000000055 0.000000036 23 6 0.000000496 -0.000000079 0.000000002 24 6 0.000000432 -0.000000143 0.000000059 25 6 0.000000539 -0.000000206 0.000000108 26 6 0.000000768 -0.000000259 0.000000085 27 6 0.000000856 -0.000000282 0.000000198 28 6 0.000000758 -0.000000330 0.000000247 29 6 0.000000550 -0.000000303 0.000000240 30 6 0.000000442 -0.000000222 0.000000181 31 6 0.000000914 -0.000000450 0.000000199 32 1 -0.000000834 0.000000491 -0.000000384 33 1 -0.000000194 0.000000368 -0.000000389 34 1 -0.000000349 0.000000023 0.000000097 35 1 -0.000000893 -0.000000088 0.000000373 36 1 -0.000000154 0.000000051 -0.000000029 37 1 0.000000664 -0.000000145 -0.000000014 38 1 0.000000844 -0.000000230 0.000000056 39 1 0.000001042 -0.000000347 0.000000139 40 1 0.000000475 -0.000000332 0.000000267 41 1 0.000000276 -0.000000195 0.000000169 42 1 -0.000000359 0.000000296 -0.000000303 43 1 -0.000000096 0.000000352 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001042 RMS 0.000000381 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 0.000000020 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 Trust test= 0.00D+00 RLast= 2.02D-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 -1 0 0 Eigenvalues --- 0.00069 0.00351 0.00477 0.00507 0.00970 Eigenvalues --- 0.01240 0.01498 0.01533 0.01709 0.01786 Eigenvalues --- 0.01814 0.01859 0.01940 0.02015 0.02056 Eigenvalues --- 0.02062 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02173 0.02200 0.02206 0.02222 Eigenvalues --- 0.02283 0.02292 0.02402 0.02481 0.02500 Eigenvalues --- 0.02535 0.03519 0.04633 0.04849 0.05301 Eigenvalues --- 0.05615 0.06183 0.06396 0.07296 0.07415 Eigenvalues --- 0.07909 0.08175 0.09480 0.12820 0.12935 Eigenvalues --- 0.15540 0.15613 0.15825 0.15973 0.15988 Eigenvalues --- 0.16001 0.16004 0.16007 0.16019 0.16095 Eigenvalues --- 0.16439 0.16694 0.19145 0.20653 0.22033 Eigenvalues --- 0.22590 0.22927 0.23227 0.23597 0.23833 Eigenvalues --- 0.23929 0.24376 0.24501 0.24882 0.24957 Eigenvalues --- 0.25052 0.25099 0.25269 0.25851 0.26562 Eigenvalues --- 0.27079 0.28253 0.31902 0.33264 0.34059 Eigenvalues --- 0.34346 0.34598 0.34953 0.35204 0.35317 Eigenvalues --- 0.35358 0.35386 0.35456 0.35529 0.35683 Eigenvalues --- 0.35844 0.35915 0.36413 0.36632 0.39433 Eigenvalues --- 0.39808 0.40478 0.41114 0.41695 0.42350 Eigenvalues --- 0.43489 0.43726 0.44517 0.45370 0.45614 Eigenvalues --- 0.46244 0.46560 0.46614 0.47465 0.48762 Eigenvalues --- 0.49042 0.50658 0.51482 0.52142 0.52166 Eigenvalues --- 0.53533 0.54213 0.55121 0.56431 0.58408 Eigenvalues --- 0.60082 0.65872 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.72214320D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.87604956D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 -0.00000 0.00000 -0.00000 -0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 -0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 -0.00000 0.00000 -0.00000 -0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 -0.00000 -0.00000 -3.11109 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D16 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D17 -3.13466 0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 0.00000 0.00000 0.00000 0.00000 3.10942 D19 -0.03123 0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78857 0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32632 0.00000 0.00000 0.00000 0.00000 -0.32632 D22 -2.40325 0.00000 0.00000 0.00000 0.00000 -2.40324 D23 -1.31118 0.00000 0.00000 0.00000 0.00000 -1.31118 D24 2.85711 0.00000 0.00000 0.00000 0.00000 2.85711 D25 0.78018 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98103 0.00000 0.00000 0.00000 0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 0.00000 0.00000 -2.18811 D44 1.01624 0.00000 0.00000 0.00000 0.00000 1.01624 D45 0.10894 -0.00000 0.00000 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0.00000 0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 0.00000 0.00000 -0.00000 -0.00000 -3.12176 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05865 -0.00000 0.00000 -0.00003 -0.00003 -3.05868 D80 0.08223 -0.00000 0.00000 -0.00003 -0.00003 0.08219 D81 0.09583 -0.00000 0.00000 -0.00004 -0.00004 0.09579 D82 -3.04649 -0.00000 0.00000 -0.00003 -0.00003 -3.04652 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.129732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184435 5.341902 7.723887 2 9 0 -0.328878 7.423292 1.449472 3 9 0 2.957709 10.173410 4.813209 4 8 0 2.719062 5.928617 5.038505 5 1 0 1.768682 5.754291 5.013081 6 7 0 5.161033 6.085108 1.612896 7 7 0 4.922061 8.146532 2.519085 8 7 0 4.749612 7.189717 3.458749 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102148 9.172083 15.948277 11 6 0 5.165701 7.432955 1.435016 12 6 0 4.891467 5.970686 2.898523 13 6 0 4.419330 7.539641 4.816293 14 6 0 2.921003 7.321134 5.138649 15 6 0 2.018441 8.108158 4.122804 16 6 0 1.206825 7.407815 3.224552 17 6 0 0.446489 8.112697 2.301814 18 6 0 0.412209 9.511245 2.296261 19 6 0 1.251834 10.166429 3.164304 20 6 0 2.058520 9.501076 4.040547 21 6 0 2.569987 7.837820 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742511 5.489932 9.354477 24 6 0 1.633563 6.829453 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090028 6.428870 12.153196 27 6 0 0.738489 6.903636 13.406870 28 6 0 0.555681 8.279163 13.604818 29 6 0 0.730479 9.168735 12.535514 30 6 0 1.081608 8.683770 11.286017 31 6 0 0.192911 8.772493 14.897274 32 1 0 5.360157 7.903625 0.480962 33 1 0 4.789299 5.054069 3.461053 34 1 0 1.200435 6.325465 3.177420 35 1 0 -0.315454 10.020243 1.666423 36 1 0 2.582194 8.914536 6.607938 37 1 0 1.573568 4.608205 9.957102 38 1 0 1.234917 5.361443 12.023375 39 1 0 0.606486 6.217298 14.236242 40 1 0 0.589294 10.232914 12.691116 41 1 0 1.219056 9.363426 10.452493 42 1 0 4.679702 8.586977 4.956608 43 1 0 5.002338 6.920860 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459219 4.580649 0.966570 0.000000 6 N 6.837887 5.653015 5.640112 4.209811 4.814431 7 N 6.515406 5.407357 3.637296 4.014951 4.678315 8 N 5.309046 5.466518 3.734689 2.865160 3.655454 9 N 2.602349 7.637745 4.768174 4.205247 4.224030 10 N 9.356246 14.605651 11.591165 11.726143 11.608610 11 C 7.267073 5.494607 4.878270 4.608059 5.211545 12 C 5.568441 5.609083 5.006829 3.049695 3.777561 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347239 3.638398 2.786631 2.499732 17 C 6.332190 1.342744 4.106077 4.174239 3.829000 18 C 7.069889 2.371879 3.640475 5.067218 4.830717 19 C 6.703402 3.600570 2.372539 4.860497 4.811659 20 C 5.557120 4.090297 1.362931 3.767585 3.881781 21 C 2.817057 5.817207 2.893050 2.394429 2.668881 22 C 1.776468 6.660182 4.206490 2.869202 2.955531 23 C 1.695887 8.397479 6.635871 4.446765 4.349517 24 C 2.561639 8.535722 6.096085 4.904036 4.844941 25 C 3.995035 9.758848 7.092428 6.362737 6.280250 26 C 4.690203 10.843057 8.448978 7.315931 7.203949 27 C 6.068448 12.016184 9.458719 8.654644 8.534517 28 C 6.772422 12.217504 9.308614 9.142593 9.036830 29 C 6.317467 11.272495 8.099624 8.405829 8.326061 30 C 5.007303 10.016781 6.901885 7.021647 6.957273 31 C 8.197109 13.525383 10.549646 10.567138 10.454180 32 H 8.313098 5.790842 5.449041 5.625588 6.169151 33 H 5.003990 5.987939 5.602741 2.745737 3.467453 34 H 4.754579 2.555352 4.535472 2.434616 2.004693 35 H 8.051658 2.606032 4.543052 6.109061 5.808794 36 H 3.763944 6.108022 2.224146 3.376029 3.632151 37 H 2.428727 9.160993 7.703699 5.219985 5.078871 38 H 4.403131 10.885959 8.837960 7.163294 7.041552 39 H 6.757737 12.877532 10.486783 9.441646 9.307619 40 H 7.151212 11.623751 8.226441 9.034674 8.966674 41 H 4.954786 9.338877 5.956552 6.584771 6.550966 42 H 4.941124 6.224150 2.345761 3.304194 4.062184 43 H 3.919469 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352109 0.000000 9 N 8.023731 6.949025 6.043368 0.000000 10 N 15.579911 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025699 15.537359 12 C 1.318557 2.208894 1.349079 6.809076 14.334616 13 C 3.595489 2.428625 1.440299 4.686281 12.125580 14 C 4.356194 3.398180 2.486593 3.781270 11.376006 15 C 4.502028 3.317287 2.956992 4.649813 12.061121 16 C 4.470207 3.853098 3.557212 5.578961 12.911980 17 C 5.178094 4.480970 4.550523 6.622341 13.698512 18 C 5.895485 4.717081 5.055090 6.863035 13.665911 19 C 5.860536 4.238733 4.602386 6.137009 12.893872 20 C 5.214203 3.514186 3.594836 5.044137 12.106641 21 C 5.782214 4.613424 3.778069 2.382246 9.932125 22 C 6.755906 5.853550 4.861046 1.338772 8.902145 23 C 8.483667 7.993100 6.833121 2.306966 7.774265 24 C 8.886525 8.038811 7.016729 1.344024 6.863079 25 C 10.307779 9.344274 8.378399 2.437870 5.391418 26 C 11.304388 10.509564 9.463872 3.719526 4.832095 27 C 12.622468 11.729916 10.730148 4.859848 3.508742 28 C 13.031859 11.915383 11.032619 5.061391 2.592652 29 C 12.183683 10.906104 10.122134 4.213287 3.512867 30 C 10.814990 9.586282 8.772262 2.828215 4.834914 31 C 14.435337 13.265604 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975482 16.452465 33 H 2.148700 3.235468 2.136018 6.597140 14.029079 34 H 4.265190 4.195258 3.663706 5.786940 13.148945 35 H 6.743892 5.627557 6.072825 7.771355 14.308607 36 H 6.293371 4.773210 4.194055 2.556602 9.721828 37 H 9.202006 8.891358 7.679847 3.344098 7.715646 38 H 11.149715 10.568031 9.436551 4.079268 5.631481 39 H 13.420515 12.634789 11.587297 5.824593 3.487690 40 H 12.681957 11.251492 10.573831 4.850748 3.494646 41 H 10.218857 8.839234 8.130333 2.460145 5.655601 42 H 4.203741 2.488825 2.049587 4.795627 12.001051 43 H 3.982865 3.227624 2.078126 4.573021 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332213 3.274844 1.548109 0.000000 15 C 4.193489 3.784433 2.562891 1.570340 0.000000 16 C 4.344625 3.968403 3.587647 2.570931 1.398591 17 C 4.846066 4.970121 4.736503 3.846742 2.405630 18 C 5.258966 5.741257 5.127846 4.378333 2.808005 19 C 5.077467 5.560739 4.434198 3.844459 2.396432 20 C 4.551976 4.668347 3.165823 2.588793 1.395920 21 C 5.684349 4.655411 2.502632 1.475916 2.431911 22 C 6.846527 5.534202 3.582135 2.571973 3.621956 23 C 8.843723 7.199055 5.653475 4.745035 5.856762 24 C 9.040725 7.621861 5.697487 4.798784 5.769158 25 C 10.401987 9.046221 7.014427 6.164965 7.040205 26 C 11.510807 10.015481 8.133155 7.304278 8.256462 27 C 12.775197 11.337680 9.367556 8.561609 9.448970 28 C 13.041183 11.779341 9.628752 8.842432 9.595703 29 C 12.079121 10.973282 8.709072 7.932568 8.576559 30 C 10.737158 9.603432 7.369311 6.559747 7.247110 31 C 14.413722 13.186985 11.000396 10.236195 10.948201 32 H 1.081463 3.130579 4.451150 5.289878 4.946909 33 H 3.147317 1.080308 2.855105 3.382964 4.176486 34 H 4.470553 3.718517 3.810698 2.792514 2.177356 35 H 6.065532 6.710366 6.204293 5.460421 3.890622 36 H 5.968979 5.268658 2.911254 2.193749 2.672818 37 H 9.669983 7.917597 6.566551 5.691490 6.818110 38 H 11.482838 9.849085 8.174782 7.354096 8.401035 39 H 13.643154 12.122943 10.248015 9.452071 10.385115 40 H 12.469284 11.513911 9.161644 8.423484 8.942764 41 H 10.030834 9.058685 6.733105 5.941761 6.502283 42 H 3.737589 3.335497 1.088299 2.174516 2.829631 43 H 4.104189 2.775405 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445248 7.635354 8.231590 7.773585 6.665358 24 C 6.550288 7.636253 8.001426 7.379629 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982910 10.014946 10.349862 9.736309 8.728775 27 C 10.205545 11.174496 11.417167 10.761946 9.809036 28 C 10.437106 11.304757 11.376382 10.632532 9.758426 29 C 9.487980 10.291961 10.249922 9.438579 8.604569 30 C 8.162779 9.024710 9.052542 8.257691 7.356574 31 C 11.795881 12.615278 12.624554 11.862839 11.039921 32 H 5.002327 5.244364 5.510167 5.403603 5.111096 33 H 4.293038 5.436823 6.354690 6.223981 5.250604 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950842 4.873077 4.863687 3.898167 2.685100 37 H 7.300654 8.494422 9.169353 8.782908 7.692918 38 H 9.033699 10.134089 10.607283 10.078259 9.029974 39 H 11.092117 12.085061 12.387533 11.772846 10.809431 40 H 9.898402 10.604400 10.421380 9.550053 8.804916 41 H 7.487837 8.282195 8.197376 7.332366 6.468130 42 H 4.056022 5.019260 5.113044 4.178193 2.923241 43 H 4.454016 5.694672 6.169929 5.483930 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545565 4.967574 3.758866 2.422688 30 C 5.105727 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612735 7.826900 9.881930 10.034135 11.375500 33 H 4.665160 5.296369 6.648710 7.244078 8.689840 34 H 3.878485 4.604067 6.256837 6.591451 7.960652 35 H 6.018263 7.072416 9.157790 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220105 4.855482 2.719775 2.747603 2.166067 39 H 8.167304 6.884397 5.064705 4.657061 3.406995 40 H 6.949024 6.185118 5.912609 4.627199 3.407022 41 H 4.468339 3.764025 4.060000 2.665938 2.147173 42 H 2.705602 3.908826 6.128624 5.933264 7.124245 43 H 2.775240 3.500330 5.244171 5.409439 6.721837 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980688 12.974846 11.647481 33 H 9.546101 10.897212 11.455162 10.758733 9.388917 34 H 8.977051 10.256185 10.628419 9.791781 8.445417 35 H 11.173440 12.192708 12.096096 10.952451 9.811959 36 H 6.257394 7.325875 7.312099 6.215273 4.918275 37 H 2.893348 4.226968 5.274265 5.306359 4.314890 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326708 9.474899 9.586127 8.565898 7.281281 43 H 7.730588 8.979887 9.340417 8.529124 7.205095 31 32 33 34 35 31 C 0.000000 32 H 15.339016 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014909 5.202380 3.817963 0.000000 35 H 13.299276 6.172354 7.344528 4.269943 0.000000 36 H 8.627974 6.802857 5.447698 4.514533 5.834169 37 H 6.607028 10.723585 7.262119 7.003735 10.079381 38 H 4.580430 12.518290 9.275854 8.898396 11.461873 39 H 2.671523 14.650898 11.616958 11.075289 13.164829 40 H 2.675272 13.314450 11.386594 10.303013 11.063800 41 H 4.599810 10.895466 8.955302 7.883924 8.943219 42 H 10.907912 4.578362 3.837986 4.515003 6.150704 43 H 10.714265 5.130624 2.775487 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615632 2.225205 0.000000 39 H 8.328838 4.672844 2.454423 0.000000 40 H 6.535657 6.330954 4.959227 4.302660 0.000000 41 H 4.103688 4.794082 4.299278 4.958842 2.482748 42 H 2.689559 7.105184 8.497636 10.407597 8.902985 43 H 3.324281 6.077521 7.689565 9.801690 9.060982 41 42 43 41 H 0.000000 42 H 6.540925 0.000000 43 H 6.690919 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211749374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1925 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3277 2555. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.73D-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 0.000000325 -0.000000074 -0.000000066 2 9 -0.000000633 -0.000000056 0.000000338 3 9 -0.000000440 0.000000171 0.000000013 4 8 -0.000000162 0.000000046 -0.000000115 5 1 0.000000021 0.000000027 0.000000011 6 7 -0.000000524 0.000000416 -0.000000395 7 7 -0.000000596 0.000000358 -0.000000368 8 7 -0.000000416 0.000000329 -0.000000249 9 7 0.000000233 -0.000000110 0.000000006 10 7 0.000000968 -0.000000468 0.000000341 11 6 -0.000000635 0.000000498 -0.000000391 12 6 -0.000000350 0.000000358 -0.000000463 13 6 -0.000000273 0.000000249 -0.000000293 14 6 -0.000000097 0.000000182 -0.000000052 15 6 -0.000000412 0.000000098 0.000000015 16 6 -0.000000449 0.000000033 0.000000100 17 6 -0.000000669 -0.000000068 0.000000175 18 6 -0.000000752 -0.000000058 0.000000270 19 6 -0.000000695 0.000000063 0.000000165 20 6 -0.000000645 -0.000000008 0.000000065 21 6 -0.000000087 -0.000000001 -0.000000104 22 6 0.000000104 0.000000073 0.000000026 23 6 0.000000500 -0.000000089 0.000000018 24 6 0.000000401 -0.000000152 0.000000043 25 6 0.000000548 -0.000000227 0.000000121 26 6 0.000000772 -0.000000265 0.000000067 27 6 0.000000883 -0.000000354 0.000000174 28 6 0.000000760 -0.000000343 0.000000238 29 6 0.000000548 -0.000000261 0.000000183 30 6 0.000000450 -0.000000227 0.000000155 31 6 0.000000882 -0.000000406 0.000000299 32 1 -0.000000832 0.000000484 -0.000000385 33 1 -0.000000197 0.000000361 -0.000000386 34 1 -0.000000346 0.000000033 0.000000095 35 1 -0.000000882 -0.000000099 0.000000391 36 1 -0.000000151 0.000000056 -0.000000032 37 1 0.000000668 -0.000000128 -0.000000021 38 1 0.000000853 -0.000000213 0.000000062 39 1 0.000001045 -0.000000352 0.000000157 40 1 0.000000465 -0.000000313 0.000000274 41 1 0.000000266 -0.000000194 0.000000170 42 1 -0.000000346 0.000000292 -0.000000293 43 1 -0.000000103 0.000000338 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001045 RMS 0.000000381 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 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= 2.73D-12 DEPred=-2.13D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 7.02D-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 -1 0 0 Eigenvalues --- 0.00069 0.00353 0.00477 0.00497 0.00961 Eigenvalues --- 0.01238 0.01498 0.01533 0.01710 0.01786 Eigenvalues --- 0.01814 0.01865 0.01935 0.02015 0.02058 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02175 0.02199 0.02206 0.02226 Eigenvalues --- 0.02284 0.02292 0.02404 0.02481 0.02499 Eigenvalues --- 0.02536 0.03535 0.04634 0.04853 0.05318 Eigenvalues --- 0.05621 0.06188 0.06400 0.07304 0.07417 Eigenvalues --- 0.07907 0.08174 0.09473 0.12806 0.12951 Eigenvalues --- 0.15553 0.15621 0.15816 0.15973 0.15989 Eigenvalues --- 0.16001 0.16005 0.16008 0.16016 0.16098 Eigenvalues --- 0.16428 0.16727 0.19152 0.20679 0.22033 Eigenvalues --- 0.22591 0.22924 0.23227 0.23598 0.23833 Eigenvalues --- 0.23939 0.24385 0.24511 0.24872 0.24943 Eigenvalues --- 0.25052 0.25105 0.25263 0.25851 0.26597 Eigenvalues --- 0.27059 0.28261 0.31921 0.33280 0.34042 Eigenvalues --- 0.34344 0.34601 0.34952 0.35206 0.35317 Eigenvalues --- 0.35358 0.35385 0.35456 0.35530 0.35682 Eigenvalues --- 0.35846 0.35917 0.36410 0.36605 0.39486 Eigenvalues --- 0.39820 0.40475 0.41079 0.41697 0.42352 Eigenvalues --- 0.43481 0.43693 0.44520 0.45362 0.45596 Eigenvalues --- 0.46234 0.46557 0.46617 0.47398 0.48761 Eigenvalues --- 0.49087 0.50713 0.51497 0.52141 0.52177 Eigenvalues --- 0.53553 0.54221 0.55108 0.56399 0.58100 Eigenvalues --- 0.60021 0.65842 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.21317805D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.85246773D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 -0.00000 0.00000 -0.00000 -0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08354 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 -0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 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-3.11214 -0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00000 0.00000 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05868 0.00000 0.00000 0.00003 0.00003 -3.05865 D80 0.08219 0.00000 0.00000 0.00003 0.00003 0.08222 D81 0.09579 0.00000 0.00000 0.00003 0.00003 0.09582 D82 -3.04652 0.00000 0.00000 0.00003 0.00003 -3.04649 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13264 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.674261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184427 5.341902 7.723886 2 9 0 -0.328877 7.423308 1.449468 3 9 0 2.957719 10.173409 4.813211 4 8 0 2.719054 5.928617 5.038503 5 1 0 1.768673 5.754295 5.013079 6 7 0 5.161030 6.085099 1.612897 7 7 0 4.922066 8.146524 2.519087 8 7 0 4.749611 7.189709 3.458750 9 7 0 1.884174 7.712825 8.753834 10 7 0 -0.102149 9.172081 15.948278 11 6 0 5.165704 7.432947 1.435018 12 6 0 4.891461 5.970678 2.898523 13 6 0 4.419329 7.539634 4.816294 14 6 0 2.921001 7.321133 5.138648 15 6 0 2.018443 8.108162 4.122803 16 6 0 1.206825 7.407824 3.224550 17 6 0 0.446492 8.112709 2.301812 18 6 0 0.412219 9.511257 2.296260 19 6 0 1.251846 10.166437 3.164305 20 6 0 2.058528 9.501080 4.040548 21 6 0 2.569986 7.837819 6.475866 22 6 0 2.206126 7.113952 7.600574 23 6 0 1.742506 5.489932 9.354477 24 6 0 1.633561 6.829453 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090062 6.428872 12.153204 27 6 0 0.738524 6.903638 13.406878 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730445 9.168731 12.535506 30 6 0 1.081575 8.683767 11.286009 31 6 0 0.192911 8.772492 14.897275 32 1 0 5.360164 7.903617 0.480965 33 1 0 4.789287 5.054061 3.461052 34 1 0 1.200430 6.325473 3.177417 35 1 0 -0.315442 10.020259 1.666421 36 1 0 2.582196 8.914536 6.607938 37 1 0 1.573558 4.608205 9.957100 38 1 0 1.234981 5.361449 12.023389 39 1 0 0.606548 6.217302 14.236256 40 1 0 0.589234 10.232908 12.691103 41 1 0 1.218996 9.363421 10.452480 42 1 0 4.679706 8.586969 4.956610 43 1 0 5.002334 6.920850 5.503855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459220 4.580649 0.966570 0.000000 6 N 6.837886 5.653015 5.640112 4.209811 4.814432 7 N 6.515405 5.407358 3.637297 4.014951 4.678316 8 N 5.309044 5.466518 3.734690 2.865159 3.655454 9 N 2.602349 7.637747 4.768174 4.205247 4.224029 10 N 9.356245 14.605652 11.591167 11.726143 11.608609 11 C 7.267073 5.494609 4.878270 4.608060 5.211546 12 C 5.568440 5.609083 5.006829 3.049695 3.777562 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528965 16 C 5.046559 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829001 18 C 7.069892 2.371879 3.640475 5.067218 4.830718 19 C 6.703404 3.600570 2.372539 4.860498 4.811660 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660183 4.206490 2.869202 2.955531 23 C 1.695887 8.397483 6.635871 4.446765 4.349517 24 C 2.561639 8.535725 6.096085 4.904036 4.844941 25 C 3.995035 9.758851 7.092428 6.362737 6.280250 26 C 4.690203 10.843074 8.448976 7.315931 7.203954 27 C 6.068448 12.016199 9.458718 8.654644 8.534521 28 C 6.772421 12.217507 9.308616 9.142593 9.036830 29 C 6.317466 11.272484 8.099628 8.405829 8.326055 30 C 5.007302 10.016769 6.901888 7.021647 6.957267 31 C 8.197109 13.525386 10.549648 10.567138 10.454179 32 H 8.313098 5.790845 5.449042 5.625589 6.169154 33 H 5.003988 5.987938 5.602741 2.745736 3.467452 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109062 5.808795 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160997 7.703700 5.219985 5.078871 38 H 4.403131 10.885987 8.837955 7.163294 7.041562 39 H 6.757736 12.877555 10.486781 9.441646 9.307626 40 H 7.151211 11.623731 8.226447 9.034674 8.966665 41 H 4.954786 9.338853 5.956558 6.584770 6.550955 42 H 4.941123 6.224150 2.345761 3.304194 4.062184 43 H 3.919466 6.716571 3.903406 2.532676 3.472502 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949025 6.043368 0.000000 10 N 15.579911 14.374897 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334616 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356195 3.398181 2.486593 3.781270 11.376007 15 C 4.502029 3.317289 2.956992 4.649814 12.061123 16 C 4.470208 3.853099 3.557212 5.578962 12.911982 17 C 5.178095 4.480972 4.550523 6.622343 13.698514 18 C 5.895485 4.717083 5.055090 6.863037 13.665914 19 C 5.860537 4.238734 4.602386 6.137010 12.893875 20 C 5.214204 3.514188 3.594837 5.044138 12.106643 21 C 5.782215 4.613424 3.778069 2.382246 9.932126 22 C 6.755906 5.853550 4.861046 1.338772 8.902145 23 C 8.483666 7.993099 6.833119 2.306966 7.774264 24 C 8.886524 8.038810 7.016727 1.344024 6.863079 25 C 10.307778 9.344273 8.378398 2.437870 5.391418 26 C 11.304381 10.509557 9.463863 3.719525 4.832095 27 C 12.622462 11.729910 10.730141 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183688 10.906111 10.122141 4.213288 3.512867 30 C 10.814995 9.586289 8.772268 2.828216 4.834915 31 C 14.435338 13.265605 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975482 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029078 34 H 4.265191 4.195259 3.663706 5.786940 13.148945 35 H 6.743892 5.627558 6.072825 7.771357 14.308610 36 H 6.293372 4.773210 4.194055 2.556602 9.721830 37 H 9.202005 8.891358 7.679846 3.344098 7.715644 38 H 11.149703 10.568018 9.436536 4.079266 5.631481 39 H 13.420506 12.634780 11.587286 5.824592 3.487690 40 H 12.681966 11.251504 10.573842 4.850750 3.494646 41 H 10.218867 8.839247 8.130346 2.460148 5.655602 42 H 4.203741 2.488825 2.049587 4.795626 12.001052 43 H 3.982865 3.227624 2.078126 4.573020 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332213 3.274844 1.548109 0.000000 15 C 4.193490 3.784433 2.562891 1.570340 0.000000 16 C 4.344627 3.968403 3.587647 2.570931 1.398591 17 C 4.846068 4.970121 4.736504 3.846742 2.405630 18 C 5.258967 5.741257 5.127846 4.378333 2.808005 19 C 5.077468 5.560740 4.434198 3.844459 2.396432 20 C 4.551978 4.668347 3.165823 2.588793 1.395920 21 C 5.684350 4.655411 2.502632 1.475916 2.431911 22 C 6.846528 5.534201 3.582135 2.571974 3.621956 23 C 8.843722 7.199054 5.653473 4.745035 5.856763 24 C 9.040724 7.621859 5.697486 4.798784 5.769159 25 C 10.401986 9.046220 7.014426 6.164965 7.040206 26 C 11.510801 10.015473 8.133146 7.304277 8.256467 27 C 12.775192 11.337673 9.367548 8.561608 9.448975 28 C 13.041183 11.779341 9.628751 8.842432 9.595704 29 C 12.079127 10.973288 8.709079 7.932570 8.576556 30 C 10.737164 9.603438 7.369319 6.559749 7.247107 31 C 14.413723 13.186985 11.000396 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289879 4.946911 33 H 3.147317 1.080308 2.855105 3.382963 4.176485 34 H 4.470554 3.718517 3.810698 2.792514 2.177356 35 H 6.065533 6.710366 6.204293 5.460421 3.890622 36 H 5.968980 5.268659 2.911254 2.193749 2.672817 37 H 9.669983 7.917596 6.566550 5.691490 6.818111 38 H 11.482826 9.849071 8.174765 7.354093 8.401042 39 H 13.643145 12.122933 10.248003 9.452069 10.385121 40 H 12.469294 11.513921 9.161657 8.423487 8.942759 41 H 10.030845 9.058696 6.733121 5.941765 6.502276 42 H 3.737589 3.335497 1.088299 2.174516 2.829631 43 H 4.104189 2.775405 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445251 7.635357 8.231594 7.773588 6.665359 24 C 6.550290 7.636256 8.001429 7.379632 6.304620 25 C 7.853036 8.849480 9.092336 8.412445 7.412322 26 C 8.982920 10.014959 10.349875 9.736318 8.728779 27 C 10.205553 11.174508 11.417180 10.761955 9.809040 28 C 10.437107 11.304759 11.376385 10.632535 9.758428 29 C 9.487974 10.291953 10.249915 9.438575 8.604568 30 C 8.162772 9.024701 9.052534 8.257687 7.356572 31 C 11.795883 12.615280 12.624557 11.862842 11.039923 32 H 5.002329 5.244366 5.510169 5.403605 5.111098 33 H 4.293037 5.436822 6.354689 6.223981 5.250604 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300657 8.494425 9.169356 8.782910 7.692919 38 H 9.033715 10.134111 10.607303 10.078272 9.029979 39 H 11.092130 12.085079 12.387551 11.772858 10.809437 40 H 9.898391 10.604384 10.421366 9.550045 8.804913 41 H 7.487822 8.282175 8.197357 7.332354 6.468125 42 H 4.056022 5.019260 5.113043 4.178193 2.923242 43 H 4.454017 5.694672 6.169929 5.483930 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748912 6.625636 5.700614 4.228950 32 H 6.612736 7.826900 9.881930 10.034135 11.375500 33 H 4.665160 5.296368 6.648708 7.244076 8.689838 34 H 3.878485 4.604068 6.256839 6.591452 7.960654 35 H 6.018263 7.072418 9.157794 8.893055 9.919554 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884396 5.064706 4.657061 3.406995 40 H 6.949028 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933262 7.124243 43 H 2.775240 3.500328 5.244168 5.409436 6.721835 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515983 13.763675 13.980688 12.974852 11.647487 33 H 9.546092 10.897205 11.455161 10.758737 9.388922 34 H 8.977061 10.256194 10.628420 9.791774 8.445410 35 H 11.173456 12.192723 12.096099 10.952442 9.811949 36 H 6.257392 7.325873 7.312100 6.215276 4.918279 37 H 2.893349 4.226968 5.274263 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326697 9.474890 9.586128 8.565907 7.281292 43 H 7.730573 8.979875 9.340415 8.529134 7.205105 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874028 4.162546 0.000000 34 H 12.014910 5.202383 3.817963 0.000000 35 H 13.299279 6.172356 7.344527 4.269943 0.000000 36 H 8.627975 6.802857 5.447697 4.514532 5.834168 37 H 6.607026 10.723585 7.262117 7.003737 10.079385 38 H 4.580430 12.518279 9.275839 8.898413 11.461898 39 H 2.671523 14.650890 11.616947 11.075302 13.164851 40 H 2.675272 13.314460 11.386603 10.303000 11.063781 41 H 4.599810 10.895477 8.955313 7.883909 8.943197 42 H 10.907913 4.578362 3.837987 4.515003 6.150704 43 H 10.714265 5.130624 2.775488 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615627 2.225210 0.000000 39 H 8.328835 4.672845 2.454424 0.000000 40 H 6.535663 6.330951 4.959227 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497616 10.407582 8.903002 43 H 3.324282 6.077518 7.689539 9.801671 9.060999 41 42 43 41 H 0.000000 42 H 6.540946 0.000000 43 H 6.690941 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210581395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3212 1145. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000000039 -0.000000059 2 9 -0.000000659 -0.000000083 0.000000306 3 9 -0.000000518 0.000000130 -0.000000015 4 8 -0.000000088 0.000000105 -0.000000129 5 1 -0.000000052 0.000000019 0.000000006 6 7 -0.000000510 0.000000429 -0.000000398 7 7 -0.000000586 0.000000420 -0.000000344 8 7 -0.000000395 0.000000326 -0.000000342 9 7 0.000000211 -0.000000098 0.000000034 10 7 0.000000973 -0.000000467 0.000000334 11 6 -0.000000670 0.000000447 -0.000000356 12 6 -0.000000362 0.000000350 -0.000000422 13 6 -0.000000285 0.000000264 -0.000000277 14 6 -0.000000153 0.000000099 -0.000000064 15 6 -0.000000402 0.000000092 0.000000032 16 6 -0.000000440 0.000000011 0.000000111 17 6 -0.000000636 -0.000000055 0.000000210 18 6 -0.000000767 -0.000000043 0.000000276 19 6 -0.000000701 0.000000043 0.000000199 20 6 -0.000000511 0.000000058 0.000000057 21 6 -0.000000081 0.000000051 -0.000000087 22 6 0.000000113 0.000000002 0.000000025 23 6 0.000000503 -0.000000075 -0.000000014 24 6 0.000000438 -0.000000146 0.000000060 25 6 0.000000539 -0.000000206 0.000000101 26 6 0.000000772 -0.000000241 0.000000068 27 6 0.000000868 -0.000000336 0.000000157 28 6 0.000000771 -0.000000348 0.000000208 29 6 0.000000561 -0.000000279 0.000000209 30 6 0.000000446 -0.000000253 0.000000160 31 6 0.000000879 -0.000000409 0.000000300 32 1 -0.000000832 0.000000487 -0.000000388 33 1 -0.000000193 0.000000355 -0.000000394 34 1 -0.000000349 0.000000008 0.000000093 35 1 -0.000000892 -0.000000085 0.000000375 36 1 -0.000000161 0.000000056 -0.000000014 37 1 0.000000667 -0.000000133 -0.000000022 38 1 0.000000842 -0.000000227 0.000000057 39 1 0.000001040 -0.000000353 0.000000160 40 1 0.000000470 -0.000000311 0.000000277 41 1 0.000000276 -0.000000189 0.000000173 42 1 -0.000000350 0.000000303 -0.000000300 43 1 -0.000000094 0.000000323 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000010 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 3.18D-12 DEPred=-1.67D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 6.27D-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 -1 0 0 Eigenvalues --- 0.00068 0.00350 0.00477 0.00492 0.00956 Eigenvalues --- 0.01237 0.01498 0.01533 0.01710 0.01786 Eigenvalues --- 0.01815 0.01861 0.01948 0.02015 0.02055 Eigenvalues --- 0.02061 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02173 0.02200 0.02206 0.02221 Eigenvalues --- 0.02284 0.02292 0.02406 0.02481 0.02499 Eigenvalues --- 0.02540 0.03534 0.04638 0.04856 0.05334 Eigenvalues --- 0.05626 0.06182 0.06403 0.07298 0.07433 Eigenvalues --- 0.07905 0.08175 0.09475 0.12798 0.12954 Eigenvalues --- 0.15556 0.15631 0.15823 0.15973 0.15989 Eigenvalues --- 0.16001 0.16005 0.16007 0.16015 0.16103 Eigenvalues --- 0.16416 0.16718 0.19151 0.20678 0.22034 Eigenvalues --- 0.22593 0.22929 0.23240 0.23597 0.23830 Eigenvalues --- 0.23949 0.24392 0.24521 0.24875 0.24936 Eigenvalues --- 0.25052 0.25113 0.25255 0.25851 0.26596 Eigenvalues --- 0.27059 0.28280 0.31940 0.33291 0.34061 Eigenvalues --- 0.34352 0.34599 0.34951 0.35207 0.35319 Eigenvalues --- 0.35358 0.35383 0.35457 0.35531 0.35679 Eigenvalues --- 0.35848 0.35920 0.36442 0.36579 0.39496 Eigenvalues --- 0.39806 0.40513 0.41050 0.41694 0.42353 Eigenvalues --- 0.43467 0.43685 0.44531 0.45362 0.45574 Eigenvalues --- 0.46234 0.46561 0.46619 0.47360 0.48766 Eigenvalues --- 0.49139 0.50757 0.51499 0.52136 0.52171 Eigenvalues --- 0.53570 0.54227 0.55085 0.56368 0.57761 Eigenvalues --- 0.59997 0.65897 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.70859782D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81784219D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 -0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 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2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D12 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32632 0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40324 D23 -1.31118 0.00000 0.00000 0.00000 0.00000 -1.31118 D24 2.85711 0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08265 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 -0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 0.00000 0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 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-3.11214 0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 0.00000 0.00000 -0.00000 -0.00000 -3.12176 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05865 -0.00000 0.00000 -0.00004 -0.00004 -3.05869 D80 0.08222 -0.00000 0.00000 -0.00003 -0.00003 0.08219 D81 0.09582 -0.00000 0.00000 -0.00004 -0.00004 0.09579 D82 -3.04649 -0.00000 0.00000 -0.00004 -0.00004 -3.04653 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.032106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184436 5.341902 7.723888 2 9 0 -0.328878 7.423288 1.449471 3 9 0 2.957706 10.173410 4.813209 4 8 0 2.719063 5.928617 5.038505 5 1 0 1.768683 5.754290 5.013081 6 7 0 5.161033 6.085110 1.612896 7 7 0 4.922064 8.146534 2.519086 8 7 0 4.749612 7.189719 3.458748 9 7 0 1.884175 7.712824 8.753835 10 7 0 -0.102147 9.172084 15.948277 11 6 0 5.165704 7.432958 1.435017 12 6 0 4.891465 5.970688 2.898521 13 6 0 4.419330 7.539642 4.816293 14 6 0 2.921003 7.321134 5.138649 15 6 0 2.018440 8.108157 4.122803 16 6 0 1.206825 7.407814 3.224551 17 6 0 0.446489 8.112695 2.301814 18 6 0 0.412208 9.511242 2.296260 19 6 0 1.251833 10.166427 3.164304 20 6 0 2.058518 9.501075 4.040546 21 6 0 2.569986 7.837820 6.475867 22 6 0 2.206130 7.113952 7.600575 23 6 0 1.742512 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090023 6.428869 12.153195 27 6 0 0.738484 6.903635 13.406869 28 6 0 0.555681 8.279164 13.604819 29 6 0 0.730485 9.168735 12.535515 30 6 0 1.081614 8.683771 11.286018 31 6 0 0.192912 8.772494 14.897274 32 1 0 5.360161 7.903628 0.480963 33 1 0 4.789295 5.054070 3.461051 34 1 0 1.200436 6.325463 3.177420 35 1 0 -0.315456 10.020239 1.666421 36 1 0 2.582193 8.914536 6.607938 37 1 0 1.573570 4.608205 9.957102 38 1 0 1.234907 5.361442 12.023373 39 1 0 0.606477 6.217297 14.236240 40 1 0 0.589304 10.232915 12.691118 41 1 0 1.219065 9.363427 10.452496 42 1 0 4.679701 8.586979 4.956608 43 1 0 5.002339 6.920862 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459219 4.580649 0.966570 0.000000 6 N 6.837888 5.653012 5.640111 4.209811 4.814431 7 N 6.515407 5.407360 3.637297 4.014953 4.678317 8 N 5.309046 5.466517 3.734689 2.865160 3.655454 9 N 2.602349 7.637746 4.768174 4.205247 4.224030 10 N 9.356246 14.605652 11.591165 11.726143 11.608610 11 C 7.267074 5.494609 4.878270 4.608061 5.211547 12 C 5.568441 5.609079 5.006828 3.049694 3.777560 13 C 4.275386 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347239 3.638398 2.786631 2.499733 17 C 6.332191 1.342744 4.106077 4.174239 3.829000 18 C 7.069889 2.371879 3.640475 5.067218 4.830717 19 C 6.703402 3.600570 2.372539 4.860497 4.811659 20 C 5.557120 4.090297 1.362931 3.767586 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668881 22 C 1.776468 6.660182 4.206490 2.869202 2.955531 23 C 1.695887 8.397479 6.635871 4.446764 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844941 25 C 3.995035 9.758848 7.092428 6.362737 6.280250 26 C 4.690203 10.843056 8.448978 7.315930 7.203948 27 C 6.068448 12.016184 9.458719 8.654644 8.534517 28 C 6.772422 12.217506 9.308614 9.142593 9.036830 29 C 6.317467 11.272498 8.099623 8.405829 8.326061 30 C 5.007303 10.016784 6.901884 7.021647 6.957273 31 C 8.197110 13.525385 10.549646 10.567138 10.454180 32 H 8.313100 5.790846 5.449042 5.625590 6.169154 33 H 5.003990 5.987933 5.602739 2.745734 3.467449 34 H 4.754579 2.555352 4.535472 2.434616 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808794 36 H 3.763944 6.108022 2.224146 3.376029 3.632151 37 H 2.428727 9.160993 7.703699 5.219984 5.078870 38 H 4.403131 10.885956 8.837960 7.163294 7.041551 39 H 6.757737 12.877529 10.486783 9.441646 9.307618 40 H 7.151212 11.623755 8.226440 9.034674 8.966675 41 H 4.954786 9.338882 5.956551 6.584771 6.550967 42 H 4.941124 6.224150 2.345761 3.304194 4.062184 43 H 3.919470 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043369 0.000000 10 N 15.579911 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025699 15.537360 12 C 1.318557 2.208894 1.349079 6.809076 14.334616 13 C 3.595489 2.428625 1.440299 4.686282 12.125580 14 C 4.356194 3.398182 2.486593 3.781270 11.376006 15 C 4.502027 3.317290 2.956991 4.649813 12.061122 16 C 4.470205 3.853101 3.557211 5.578961 12.911981 17 C 5.178092 4.480973 4.550522 6.622342 13.698513 18 C 5.895482 4.717084 5.055089 6.863036 13.665912 19 C 5.860534 4.238735 4.602385 6.137009 12.893873 20 C 5.214202 3.514188 3.594835 5.044137 12.106641 21 C 5.782214 4.613425 3.778069 2.382246 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483668 7.993101 6.833121 2.306966 7.774265 24 C 8.886525 8.038812 7.016729 1.344024 6.863080 25 C 10.307780 9.344274 8.378399 2.437870 5.391419 26 C 11.304389 10.509566 9.463873 3.719526 4.832095 27 C 12.622469 11.729917 10.730149 4.859848 3.508743 28 C 13.031859 11.915383 11.032619 5.061391 2.592652 29 C 12.183682 10.906103 10.122133 4.213287 3.512867 30 C 10.814990 9.586281 8.772261 2.828214 4.834915 31 C 14.435338 13.265604 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452465 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265189 4.195261 3.663705 5.786940 13.148946 35 H 6.743889 5.627559 6.072824 7.771356 14.308609 36 H 6.293371 4.773210 4.194055 2.556602 9.721829 37 H 9.202006 8.891359 7.679848 3.344098 7.715646 38 H 11.149718 10.568034 9.436554 4.079268 5.631481 39 H 13.420517 12.634791 11.587299 5.824593 3.487690 40 H 12.681956 11.251490 10.573829 4.850747 3.494646 41 H 10.218855 8.839232 8.130330 2.460145 5.655602 42 H 4.203741 2.488824 2.049587 4.795627 12.001051 43 H 3.982866 3.227623 2.078126 4.573021 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332214 3.274843 1.548109 0.000000 15 C 4.193490 3.784430 2.562891 1.570340 0.000000 16 C 4.344627 3.968400 3.587646 2.570931 1.398591 17 C 4.846067 4.970118 4.736503 3.846742 2.405630 18 C 5.258966 5.741253 5.127845 4.378333 2.808005 19 C 5.077467 5.560737 4.434198 3.844459 2.396432 20 C 4.551977 4.668345 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846528 5.534202 3.582135 2.571973 3.621956 23 C 8.843724 7.199056 5.653476 4.745035 5.856762 24 C 9.040725 7.621861 5.697488 4.798784 5.769158 25 C 10.401987 9.046222 7.014427 6.164965 7.040205 26 C 11.510809 10.015482 8.133157 7.304279 8.256462 27 C 12.775199 11.337681 9.367557 8.561609 9.448970 28 C 13.041183 11.779341 9.628752 8.842432 9.595703 29 C 12.079121 10.973282 8.709071 7.932568 8.576559 30 C 10.737158 9.603431 7.369310 6.559747 7.247111 31 C 14.413723 13.186986 11.000396 10.236195 10.948202 32 H 1.081463 3.130579 4.451150 5.289880 4.946911 33 H 3.147317 1.080308 2.855105 3.382961 4.176482 34 H 4.470555 3.718514 3.810698 2.792514 2.177356 35 H 6.065532 6.710362 6.204293 5.460421 3.890622 36 H 5.968980 5.268658 2.911254 2.193749 2.672818 37 H 9.669984 7.917597 6.566551 5.691490 6.818110 38 H 11.482841 9.849087 8.174785 7.354097 8.401034 39 H 13.643156 12.122945 10.248017 9.452071 10.385114 40 H 12.469283 11.513910 9.161642 8.423484 8.942765 41 H 10.030832 9.058683 6.733102 5.941761 6.502285 42 H 3.737589 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775406 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091052 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550289 7.636254 8.001426 7.379630 6.304619 25 C 7.853035 8.849478 9.092334 8.412443 7.412321 26 C 8.982909 10.014945 10.349861 9.736308 8.728775 27 C 10.205544 11.174495 11.417167 10.761946 9.809036 28 C 10.437106 11.304758 11.376383 10.632532 9.758427 29 C 9.487981 10.291964 10.249925 9.438580 8.604569 30 C 8.162781 9.024713 9.052544 8.257693 7.356575 31 C 11.795882 12.615279 12.624555 11.862840 11.039921 32 H 5.002330 5.244367 5.510170 5.403604 5.111097 33 H 4.293032 5.436817 6.354684 6.223977 5.250601 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950842 4.873078 4.863688 3.898167 2.685100 37 H 7.300654 8.494422 9.169354 8.782908 7.692918 38 H 9.033697 10.134086 10.607281 10.078258 9.029973 39 H 11.092116 12.085059 12.387531 11.772846 10.809431 40 H 9.898405 10.604403 10.421384 9.550056 8.804917 41 H 7.487840 8.282199 8.197380 7.332369 6.468131 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023270 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471046 5.545565 4.967574 3.758866 2.422688 30 C 5.105726 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612736 7.826901 9.881932 10.034136 11.375501 33 H 4.665159 5.296368 6.648709 7.244078 8.689840 34 H 3.878485 4.604067 6.256837 6.591451 7.960652 35 H 6.018264 7.072417 9.157791 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940481 38 H 6.220105 4.855482 2.719775 2.747603 2.166067 39 H 8.167304 6.884398 5.064705 4.657061 3.406995 40 H 6.949024 6.185118 5.912609 4.627199 3.407022 41 H 4.468338 3.764025 4.060000 2.665937 2.147173 42 H 2.705602 3.908826 6.128624 5.933264 7.124245 43 H 2.775240 3.500330 5.244172 5.409439 6.721837 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515990 13.763681 13.980688 12.974846 11.647481 33 H 9.546102 10.897213 11.455162 10.758731 9.388916 34 H 8.977050 10.256184 10.628419 9.791782 8.445419 35 H 11.173439 12.192708 12.096097 10.952454 9.811962 36 H 6.257395 7.325875 7.312099 6.215272 4.918275 37 H 2.893348 4.226968 5.274265 5.306359 4.314890 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326710 9.474901 9.586127 8.565896 7.281280 43 H 7.730590 8.979889 9.340417 8.529123 7.205093 31 32 33 34 35 31 C 0.000000 32 H 15.339016 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014910 5.202384 3.817957 0.000000 35 H 13.299278 6.172356 7.344522 4.269943 0.000000 36 H 8.627974 6.802857 5.447696 4.514533 5.834170 37 H 6.607028 10.723586 7.262118 7.003735 10.079382 38 H 4.580430 12.518293 9.275856 8.898394 11.461870 39 H 2.671523 14.650900 11.616960 11.075287 13.164827 40 H 2.675272 13.314449 11.386593 10.303015 11.063804 41 H 4.599810 10.895465 8.955300 7.883927 8.943224 42 H 10.907912 4.578361 3.837987 4.515003 6.150703 43 H 10.714265 5.130623 2.775489 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615633 2.225204 0.000000 39 H 8.328838 4.672844 2.454423 0.000000 40 H 6.535657 6.330955 4.959227 4.302660 0.000000 41 H 4.103687 4.794083 4.299278 4.958842 2.482748 42 H 2.689558 7.105184 8.497639 10.407599 8.902983 43 H 3.324281 6.077521 7.689569 9.801693 9.060979 41 42 43 41 H 0.000000 42 H 6.540922 0.000000 43 H 6.690915 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211368333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2859 1380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2535 1385. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000324 -0.000000054 -0.000000067 2 9 -0.000000650 -0.000000067 0.000000321 3 9 -0.000000485 0.000000141 -0.000000028 4 8 -0.000000141 0.000000055 -0.000000118 5 1 0.000000004 0.000000026 0.000000008 6 7 -0.000000519 0.000000415 -0.000000393 7 7 -0.000000608 0.000000363 -0.000000364 8 7 -0.000000407 0.000000322 -0.000000268 9 7 0.000000230 -0.000000096 0.000000009 10 7 0.000000968 -0.000000468 0.000000341 11 6 -0.000000643 0.000000493 -0.000000391 12 6 -0.000000352 0.000000366 -0.000000436 13 6 -0.000000257 0.000000251 -0.000000271 14 6 -0.000000122 0.000000174 -0.000000087 15 6 -0.000000414 0.000000110 0.000000031 16 6 -0.000000451 0.000000032 0.000000103 17 6 -0.000000648 -0.000000102 0.000000202 18 6 -0.000000750 -0.000000037 0.000000263 19 6 -0.000000661 0.000000054 0.000000211 20 6 -0.000000612 0.000000029 0.000000069 21 6 -0.000000092 0.000000023 -0.000000071 22 6 0.000000121 0.000000050 -0.000000014 23 6 0.000000502 -0.000000092 0.000000006 24 6 0.000000400 -0.000000153 0.000000059 25 6 0.000000551 -0.000000213 0.000000114 26 6 0.000000771 -0.000000251 0.000000092 27 6 0.000000886 -0.000000319 0.000000177 28 6 0.000000763 -0.000000342 0.000000235 29 6 0.000000537 -0.000000289 0.000000208 30 6 0.000000437 -0.000000223 0.000000175 31 6 0.000000895 -0.000000424 0.000000247 32 1 -0.000000831 0.000000484 -0.000000390 33 1 -0.000000194 0.000000363 -0.000000394 34 1 -0.000000345 0.000000029 0.000000089 35 1 -0.000000897 -0.000000087 0.000000377 36 1 -0.000000153 0.000000045 -0.000000026 37 1 0.000000664 -0.000000140 -0.000000012 38 1 0.000000858 -0.000000224 0.000000060 39 1 0.000001050 -0.000000348 0.000000151 40 1 0.000000463 -0.000000322 0.000000269 41 1 0.000000263 -0.000000192 0.000000168 42 1 -0.000000341 0.000000288 -0.000000289 43 1 -0.000000113 0.000000331 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000017 Search for a local minimum. Step number 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= -4.59D-11 DEPred=-2.03D-12 R= 2.26D+01 Trust test= 2.26D+01 RLast= 7.31D-05 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 -1 0 0 Eigenvalues --- 0.00071 0.00348 0.00475 0.00487 0.00948 Eigenvalues --- 0.01236 0.01499 0.01533 0.01709 0.01786 Eigenvalues --- 0.01815 0.01870 0.01944 0.02015 0.02059 Eigenvalues --- 0.02063 0.02065 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02178 0.02200 0.02206 0.02231 Eigenvalues --- 0.02284 0.02292 0.02406 0.02481 0.02499 Eigenvalues --- 0.02541 0.03545 0.04637 0.04859 0.05341 Eigenvalues --- 0.05623 0.06179 0.06403 0.07293 0.07428 Eigenvalues --- 0.07904 0.08174 0.09470 0.12778 0.12952 Eigenvalues --- 0.15557 0.15634 0.15813 0.15973 0.15990 Eigenvalues --- 0.16001 0.16005 0.16007 0.16013 0.16106 Eigenvalues --- 0.16404 0.16739 0.19142 0.20680 0.22033 Eigenvalues --- 0.22599 0.22926 0.23235 0.23597 0.23829 Eigenvalues --- 0.23952 0.24397 0.24529 0.24859 0.24926 Eigenvalues --- 0.25052 0.25120 0.25254 0.25851 0.26592 Eigenvalues --- 0.27034 0.28281 0.31955 0.33307 0.34039 Eigenvalues --- 0.34349 0.34600 0.34950 0.35208 0.35318 Eigenvalues --- 0.35358 0.35382 0.35456 0.35531 0.35680 Eigenvalues --- 0.35845 0.35923 0.36415 0.36567 0.39497 Eigenvalues --- 0.39811 0.40495 0.41034 0.41699 0.42353 Eigenvalues --- 0.43460 0.43684 0.44523 0.45350 0.45541 Eigenvalues --- 0.46226 0.46555 0.46618 0.47307 0.48773 Eigenvalues --- 0.49139 0.50807 0.51495 0.52130 0.52162 Eigenvalues --- 0.53582 0.54232 0.55024 0.56314 0.57467 Eigenvalues --- 0.59976 0.65840 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.49604300D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14904782D-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 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 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0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 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-3.13456 D63 -3.11214 -0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05869 0.00000 0.00000 0.00006 0.00006 -3.05862 D80 0.08219 0.00000 0.00000 0.00006 0.00006 0.08225 D81 0.09579 0.00000 0.00000 0.00007 0.00007 0.09585 D82 -3.04653 0.00000 0.00000 0.00007 0.00007 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.949788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184419 5.341902 7.723884 2 9 0 -0.328874 7.423323 1.449463 3 9 0 2.957727 10.173409 4.813213 4 8 0 2.719045 5.928617 5.038502 5 1 0 1.768664 5.754299 5.013078 6 7 0 5.161025 6.085092 1.612898 7 7 0 4.922072 8.146517 2.519090 8 7 0 4.749609 7.189702 3.458751 9 7 0 1.884173 7.712825 8.753834 10 7 0 -0.102148 9.172078 15.948279 11 6 0 5.165708 7.432939 1.435021 12 6 0 4.891453 5.970671 2.898523 13 6 0 4.419327 7.539627 4.816296 14 6 0 2.920998 7.321133 5.138648 15 6 0 2.018444 8.108166 4.122802 16 6 0 1.206825 7.407831 3.224547 17 6 0 0.446497 8.112720 2.301809 18 6 0 0.412230 9.511268 2.296257 19 6 0 1.251858 10.166444 3.164303 20 6 0 2.058535 9.501083 4.040547 21 6 0 2.569983 7.837819 6.475866 22 6 0 2.206122 7.113953 7.600574 23 6 0 1.742500 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090096 6.428875 12.153212 27 6 0 0.738557 6.903640 13.406887 28 6 0 0.555681 8.279161 13.604820 29 6 0 0.730413 9.168727 12.535500 30 6 0 1.081543 8.683764 11.286003 31 6 0 0.192911 8.772490 14.897276 32 1 0 5.360173 7.903609 0.480968 33 1 0 4.789272 5.054053 3.461052 34 1 0 1.200425 6.325480 3.177414 35 1 0 -0.315427 10.020273 1.666416 36 1 0 2.582197 8.914535 6.607939 37 1 0 1.573548 4.608206 9.957099 38 1 0 1.235042 5.361455 12.023403 39 1 0 0.606608 6.217307 14.236271 40 1 0 0.589177 10.232901 12.691091 41 1 0 1.218940 9.363416 10.452468 42 1 0 4.679707 8.586961 4.956612 43 1 0 5.002329 6.920841 5.503857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072292 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773337 4.459221 4.580649 0.966570 0.000000 6 N 6.837885 5.653013 5.640113 4.209811 4.814432 7 N 6.515404 5.407360 3.637299 4.014952 4.678318 8 N 5.309042 5.466517 3.734690 2.865159 3.655455 9 N 2.602349 7.637750 4.768174 4.205247 4.224029 10 N 9.356245 14.605657 11.591169 11.726143 11.608608 11 C 7.267072 5.494609 4.878272 4.608061 5.211548 12 C 5.568437 5.609080 5.006829 3.049694 3.777561 13 C 4.275381 5.821898 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046562 2.347240 3.638398 2.786632 2.499735 17 C 6.332197 1.342744 4.106077 4.174239 3.829002 18 C 7.069895 2.371879 3.640475 5.067218 4.830719 19 C 6.703407 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660186 4.206490 2.869202 2.955531 23 C 1.695887 8.397489 6.635871 4.446765 4.349518 24 C 2.561639 8.535730 6.096085 4.904036 4.844942 25 C 3.995034 9.758857 7.092429 6.362737 6.280251 26 C 4.690203 10.843092 8.448974 7.315930 7.203959 27 C 6.068448 12.016217 9.458717 8.654644 8.534526 28 C 6.772421 12.217512 9.308617 9.142593 9.036829 29 C 6.317465 11.272477 8.099631 8.405829 8.326050 30 C 5.007301 10.016761 6.901892 7.021646 6.957261 31 C 8.197108 13.525391 10.549650 10.567137 10.454178 32 H 8.313098 5.790847 5.449044 5.625590 6.169156 33 H 5.003984 5.987933 5.602740 2.745733 3.467450 34 H 4.754583 2.555353 4.535471 2.434616 2.004696 35 H 8.051665 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161002 7.703700 5.219985 5.078872 38 H 4.403130 10.886016 8.837951 7.163294 7.041572 39 H 6.757736 12.877580 10.486778 9.441646 9.307633 40 H 7.151211 11.623715 8.226453 9.034673 8.966658 41 H 4.954785 9.338832 5.956565 6.584769 6.550945 42 H 4.941121 6.224149 2.345761 3.304194 4.062184 43 H 3.919463 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949025 6.043367 0.000000 10 N 15.579911 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809075 14.334615 13 C 3.595489 2.428625 1.440299 4.686280 12.125580 14 C 4.356194 3.398182 2.486593 3.781270 11.376007 15 C 4.502028 3.317291 2.956992 4.649816 12.061125 16 C 4.470207 3.853101 3.557211 5.578964 12.911985 17 C 5.178093 4.480974 4.550522 6.622346 13.698519 18 C 5.895483 4.717084 5.055089 6.863041 13.665920 19 C 5.860536 4.238735 4.602386 6.137013 12.893880 20 C 5.214204 3.514189 3.594836 5.044140 12.106646 21 C 5.782215 4.613425 3.778069 2.382247 9.932127 22 C 6.755905 5.853550 4.861045 1.338772 8.902145 23 C 8.483664 7.993098 6.833117 2.306966 7.774263 24 C 8.886522 8.038809 7.016725 1.344024 6.863079 25 C 10.307777 9.344273 8.378396 2.437870 5.391418 26 C 11.304374 10.509550 9.463855 3.719524 4.832095 27 C 12.622456 11.729904 10.730133 4.859847 3.508742 28 C 13.031858 11.915384 11.032618 5.061392 2.592652 29 C 12.183692 10.906117 10.122146 4.213289 3.512867 30 C 10.815000 9.586295 8.772274 2.828218 4.834915 31 C 14.435337 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975482 16.452467 33 H 2.148700 3.235468 2.136018 6.597137 14.029076 34 H 4.265190 4.195261 3.663705 5.786942 13.148948 35 H 6.743890 5.627559 6.072824 7.771361 14.308618 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202003 8.891357 7.679844 3.344098 7.715642 38 H 11.149690 10.568004 9.436521 4.079263 5.631481 39 H 13.420497 12.634770 11.587275 5.824591 3.487690 40 H 12.681974 11.251515 10.573852 4.850751 3.494646 41 H 10.218876 8.839260 8.130358 2.460151 5.655602 42 H 4.203741 2.488824 2.049587 4.795625 12.001052 43 H 3.982866 3.227623 2.078126 4.573017 11.841018 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332214 3.274843 1.548109 0.000000 15 C 4.193491 3.784431 2.562891 1.570340 0.000000 16 C 4.344628 3.968401 3.587646 2.570931 1.398591 17 C 4.846068 4.970118 4.736503 3.846742 2.405630 18 C 5.258967 5.741254 5.127845 4.378333 2.808005 19 C 5.077469 5.560738 4.434197 3.844459 2.396432 20 C 4.551979 4.668346 3.165823 2.588793 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431912 22 C 6.846528 5.534200 3.582133 2.571973 3.621958 23 C 8.843721 7.199051 5.653471 4.745035 5.856765 24 C 9.040723 7.621857 5.697483 4.798784 5.769161 25 C 10.401986 9.046218 7.014424 6.164965 7.040209 26 C 11.510794 10.015465 8.133136 7.304275 8.256472 27 C 12.775187 11.337666 9.367540 8.561607 9.448980 28 C 13.041183 11.779339 9.628750 8.842432 9.595706 29 C 12.079132 10.973292 8.709085 7.932571 8.576555 30 C 10.737170 9.603442 7.369326 6.559751 7.247106 31 C 14.413723 13.186984 11.000396 10.236196 10.948205 32 H 1.081463 3.130579 4.451150 5.289880 4.946913 33 H 3.147317 1.080308 2.855105 3.382961 4.176482 34 H 4.470556 3.718515 3.810698 2.792514 2.177356 35 H 6.065533 6.710363 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669982 7.917593 6.566548 5.691490 6.818113 38 H 11.482814 9.849056 8.174748 7.354089 8.401049 39 H 13.643136 12.122922 10.247990 9.452067 10.385128 40 H 12.469304 11.513929 9.161669 8.423490 8.942756 41 H 10.030856 9.058706 6.733136 5.941768 6.502271 42 H 3.737589 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775406 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257511 2.993126 22 C 4.498285 5.671924 6.091055 5.468896 4.288818 23 C 6.445255 7.635362 8.231599 7.773592 6.665361 24 C 6.550294 7.636261 8.001433 7.379635 6.304622 25 C 7.853040 8.849485 9.092342 8.412449 7.412325 26 C 8.982931 10.014974 10.349890 9.736328 8.728784 27 C 10.205563 11.174521 11.417194 10.761965 9.809045 28 C 10.437110 11.304764 11.376391 10.632539 9.758431 29 C 9.487970 10.291948 10.249911 9.438574 8.604568 30 C 8.162767 9.024695 9.052529 8.257684 7.356572 31 C 11.795886 12.615285 12.624563 11.862847 11.039926 32 H 5.002331 5.244368 5.510171 5.403606 5.111099 33 H 4.293033 5.436818 6.354685 6.223978 5.250601 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300660 8.494430 9.169361 8.782913 7.692921 38 H 9.033732 10.134133 10.607325 10.078286 9.029986 39 H 11.092145 12.085099 12.387571 11.772872 10.809443 40 H 9.898382 10.604372 10.421355 9.550039 8.804912 41 H 7.487810 8.282159 8.197342 7.332345 6.468122 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826900 9.881929 10.034135 11.375500 33 H 4.665158 5.296366 6.648704 7.244073 8.689835 34 H 3.878485 4.604070 6.256843 6.591455 7.960657 35 H 6.018265 7.072421 9.157800 8.893061 9.919561 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220097 4.855478 2.719778 2.747601 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933260 7.124242 43 H 2.775240 3.500326 5.244163 5.409432 6.721831 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515977 13.763671 13.980689 12.974858 11.647493 33 H 9.546083 10.897197 11.455158 10.758740 9.388925 34 H 8.977072 10.256203 10.628422 9.791769 8.445404 35 H 11.173474 12.192741 12.096106 10.952438 9.811943 36 H 6.257390 7.325872 7.312101 6.215280 4.918282 37 H 2.893350 4.226968 5.274261 5.306353 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326686 9.474881 9.586127 8.565916 7.281301 43 H 7.730558 8.979862 9.340413 8.529142 7.205114 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874025 4.162546 0.000000 34 H 12.014912 5.202385 3.817958 0.000000 35 H 13.299287 6.172357 7.344523 4.269943 0.000000 36 H 8.627977 6.802859 5.447697 4.514532 5.834169 37 H 6.607024 10.723584 7.262113 7.003740 10.079391 38 H 4.580430 12.518268 9.275823 8.898430 11.461925 39 H 2.671523 14.650882 11.616935 11.075317 13.164876 40 H 2.675272 13.314469 11.386610 10.302990 11.063768 41 H 4.599810 10.895487 8.955321 7.883895 8.943179 42 H 10.907913 4.578361 3.837987 4.515003 6.150703 43 H 10.714263 5.130623 2.775490 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615622 2.225215 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535668 6.330947 4.959228 4.302660 0.000000 41 H 4.103702 4.794075 4.299278 4.958843 2.482748 42 H 2.689560 7.105180 8.497596 10.407568 8.903017 43 H 3.324282 6.077515 7.689513 9.801652 9.061015 41 42 43 41 H 0.000000 42 H 6.540965 0.000000 43 H 6.690961 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209925310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000055 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2916 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3271 360. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000324 -0.000000024 -0.000000084 2 9 -0.000000666 -0.000000086 0.000000302 3 9 -0.000000541 0.000000107 -0.000000038 4 8 -0.000000114 0.000000101 -0.000000127 5 1 -0.000000031 0.000000015 0.000000007 6 7 -0.000000517 0.000000423 -0.000000421 7 7 -0.000000601 0.000000395 -0.000000325 8 7 -0.000000389 0.000000337 -0.000000357 9 7 0.000000222 -0.000000072 -0.000000021 10 7 0.000000975 -0.000000467 0.000000335 11 6 -0.000000661 0.000000450 -0.000000363 12 6 -0.000000356 0.000000372 -0.000000389 13 6 -0.000000274 0.000000274 -0.000000279 14 6 -0.000000150 0.000000113 -0.000000076 15 6 -0.000000417 0.000000098 0.000000030 16 6 -0.000000427 0.000000014 0.000000129 17 6 -0.000000622 -0.000000065 0.000000216 18 6 -0.000000763 -0.000000010 0.000000283 19 6 -0.000000697 0.000000011 0.000000201 20 6 -0.000000501 0.000000078 0.000000070 21 6 -0.000000094 0.000000082 -0.000000067 22 6 0.000000113 -0.000000006 0.000000009 23 6 0.000000503 -0.000000106 -0.000000015 24 6 0.000000444 -0.000000141 0.000000085 25 6 0.000000532 -0.000000192 0.000000096 26 6 0.000000765 -0.000000259 0.000000113 27 6 0.000000854 -0.000000293 0.000000173 28 6 0.000000764 -0.000000331 0.000000233 29 6 0.000000559 -0.000000306 0.000000251 30 6 0.000000437 -0.000000212 0.000000176 31 6 0.000000898 -0.000000436 0.000000226 32 1 -0.000000833 0.000000484 -0.000000387 33 1 -0.000000188 0.000000355 -0.000000401 34 1 -0.000000349 0.000000011 0.000000088 35 1 -0.000000891 -0.000000090 0.000000378 36 1 -0.000000160 0.000000035 -0.000000013 37 1 0.000000664 -0.000000155 -0.000000003 38 1 0.000000841 -0.000000241 0.000000049 39 1 0.000001044 -0.000000355 0.000000144 40 1 0.000000475 -0.000000323 0.000000265 41 1 0.000000280 -0.000000191 0.000000169 42 1 -0.000000345 0.000000286 -0.000000294 43 1 -0.000000106 0.000000322 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000380 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 0.000000012 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= 5.09D-11 DEPred=-6.95D-12 R=-7.33D+00 Trust test=-7.33D+00 RLast= 1.33D-04 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 -1 0 0 Eigenvalues --- 0.00071 0.00344 0.00475 0.00486 0.00948 Eigenvalues --- 0.01238 0.01499 0.01533 0.01710 0.01786 Eigenvalues --- 0.01816 0.01862 0.01961 0.02015 0.02054 Eigenvalues --- 0.02061 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02175 0.02200 0.02207 0.02222 Eigenvalues --- 0.02285 0.02293 0.02408 0.02481 0.02499 Eigenvalues --- 0.02545 0.03543 0.04639 0.04860 0.05348 Eigenvalues --- 0.05622 0.06173 0.06403 0.07290 0.07444 Eigenvalues --- 0.07902 0.08175 0.09475 0.12771 0.12946 Eigenvalues --- 0.15554 0.15641 0.15828 0.15975 0.15989 Eigenvalues --- 0.16001 0.16006 0.16007 0.16013 0.16110 Eigenvalues --- 0.16392 0.16717 0.19137 0.20678 0.22035 Eigenvalues --- 0.22595 0.22934 0.23252 0.23596 0.23827 Eigenvalues --- 0.23958 0.24402 0.24538 0.24872 0.24923 Eigenvalues --- 0.25053 0.25127 0.25249 0.25851 0.26554 Eigenvalues --- 0.27049 0.28285 0.31973 0.33328 0.34072 Eigenvalues --- 0.34358 0.34598 0.34948 0.35209 0.35316 Eigenvalues --- 0.35359 0.35383 0.35456 0.35532 0.35683 Eigenvalues --- 0.35843 0.35924 0.36448 0.36545 0.39507 Eigenvalues --- 0.39806 0.40528 0.41036 0.41708 0.42353 Eigenvalues --- 0.43452 0.43689 0.44537 0.45353 0.45528 Eigenvalues --- 0.46225 0.46557 0.46621 0.47274 0.48783 Eigenvalues --- 0.49165 0.50835 0.51506 0.52118 0.52169 Eigenvalues --- 0.53596 0.54232 0.54993 0.56266 0.57199 Eigenvalues --- 0.59981 0.65931 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.69626140D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14611557D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 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2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00001 0.00001 3.12941 D5 -2.89982 0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40324 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31118 D24 2.85712 0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 0.00000 0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 0.00000 0.00000 -2.18811 D44 1.01624 0.00000 0.00000 0.00000 0.00000 1.01624 D45 0.10894 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0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 0.00000 0.00000 -0.00001 -0.00001 -3.12176 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05862 -0.00000 0.00000 -0.00005 -0.00005 -3.05867 D80 0.08225 -0.00000 0.00000 -0.00005 -0.00005 0.08220 D81 0.09585 -0.00000 0.00000 -0.00005 -0.00005 0.09580 D82 -3.04646 -0.00000 0.00000 -0.00005 -0.00005 -3.04651 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.065984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341902 7.723887 2 9 0 -0.328877 7.423296 1.449469 3 9 0 2.957711 10.173409 4.813210 4 8 0 2.719058 5.928616 5.038505 5 1 0 1.768678 5.754292 5.013081 6 7 0 5.161030 6.085106 1.612895 7 7 0 4.922067 8.146530 2.519087 8 7 0 4.749611 7.189715 3.458749 9 7 0 1.884175 7.712824 8.753835 10 7 0 -0.102148 9.172082 15.948278 11 6 0 5.165705 7.432954 1.435018 12 6 0 4.891460 5.970684 2.898521 13 6 0 4.419329 7.539639 4.816293 14 6 0 2.921002 7.321134 5.138649 15 6 0 2.018441 8.108159 4.122803 16 6 0 1.206825 7.407817 3.224551 17 6 0 0.446491 8.112700 2.301813 18 6 0 0.412213 9.511248 2.296259 19 6 0 1.251839 10.166431 3.164303 20 6 0 2.058523 9.501077 4.040547 21 6 0 2.569986 7.837820 6.475867 22 6 0 2.206128 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555681 8.279163 13.604819 29 6 0 0.730468 9.168733 12.535512 30 6 0 1.081597 8.683769 11.286015 31 6 0 0.192911 8.772493 14.897275 32 1 0 5.360165 7.903625 0.480965 33 1 0 4.789286 5.054066 3.461050 34 1 0 1.200433 6.325467 3.177419 35 1 0 -0.315448 10.020247 1.666420 36 1 0 2.582194 8.914536 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234938 5.361445 12.023380 39 1 0 0.606507 6.217299 14.236247 40 1 0 0.589274 10.232912 12.691112 41 1 0 1.219036 9.363425 10.452489 42 1 0 4.679702 8.586975 4.956609 43 1 0 5.002337 6.920857 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072287 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459220 4.580649 0.966570 0.000000 6 N 6.837887 5.653011 5.640111 4.209811 4.814432 7 N 6.515407 5.407361 3.637297 4.014953 4.678319 8 N 5.309045 5.466516 3.734689 2.865160 3.655455 9 N 2.602349 7.637747 4.768174 4.205247 4.224029 10 N 9.356246 14.605653 11.591166 11.726143 11.608609 11 C 7.267074 5.494609 4.878270 4.608061 5.211548 12 C 5.568440 5.609077 5.006827 3.049693 3.777560 13 C 4.275384 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046559 2.347240 3.638398 2.786631 2.499733 17 C 6.332192 1.342744 4.106077 4.174239 3.829001 18 C 7.069891 2.371879 3.640475 5.067218 4.830718 19 C 6.703404 3.600570 2.372539 4.860497 4.811660 20 C 5.557121 4.090297 1.362931 3.767585 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660183 4.206490 2.869202 2.955530 23 C 1.695887 8.397482 6.635871 4.446765 4.349516 24 C 2.561639 8.535724 6.096085 4.904036 4.844941 25 C 3.995035 9.758850 7.092428 6.362737 6.280250 26 C 4.690203 10.843064 8.448977 7.315930 7.203950 27 C 6.068448 12.016191 9.458718 8.654644 8.534518 28 C 6.772422 12.217507 9.308615 9.142593 9.036829 29 C 6.317467 11.272493 8.099625 8.405829 8.326058 30 C 5.007302 10.016779 6.901886 7.021647 6.957270 31 C 8.197109 13.525386 10.549647 10.567138 10.454179 32 H 8.313100 5.790848 5.449042 5.625591 6.169157 33 H 5.003988 5.987929 5.602738 2.745732 3.467447 34 H 4.754580 2.555353 4.535472 2.434616 2.004694 35 H 8.051660 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108022 2.224146 3.376029 3.632150 37 H 2.428727 9.160995 7.703699 5.219985 5.078870 38 H 4.403131 10.885970 8.837958 7.163294 7.041555 39 H 6.757737 12.877541 10.486782 9.441646 9.307621 40 H 7.151212 11.623746 8.226443 9.034674 8.966670 41 H 4.954786 9.338870 5.956554 6.584771 6.550962 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919468 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374897 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025699 15.537360 12 C 1.318557 2.208894 1.349079 6.809076 14.334616 13 C 3.595489 2.428625 1.440299 4.686281 12.125580 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502026 3.317291 2.956991 4.649814 12.061122 16 C 4.470205 3.853102 3.557211 5.578962 12.911981 17 C 5.178091 4.480975 4.550522 6.622343 13.698514 18 C 5.895480 4.717084 5.055088 6.863037 13.665914 19 C 5.860533 4.238735 4.602385 6.137010 12.893875 20 C 5.214201 3.514188 3.594835 5.044138 12.106643 21 C 5.782214 4.613425 3.778069 2.382246 9.932126 22 C 6.755906 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993101 6.833121 2.306966 7.774265 24 C 8.886525 8.038811 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378399 2.437870 5.391418 26 C 11.304386 10.509563 9.463869 3.719525 4.832095 27 C 12.622467 11.729914 10.730145 4.859848 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183685 10.906107 10.122136 4.213287 3.512867 30 C 10.814992 9.586285 8.772264 2.828215 4.834914 31 C 14.435338 13.265605 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265189 4.195263 3.663705 5.786940 13.148945 35 H 6.743887 5.627559 6.072823 7.771357 14.308611 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202006 8.891359 7.679847 3.344098 7.715645 38 H 11.149712 10.568027 9.436546 4.079267 5.631481 39 H 13.420513 12.634786 11.587294 5.824593 3.487690 40 H 12.681960 11.251496 10.573834 4.850748 3.494646 41 H 10.218860 8.839239 8.130337 2.460146 5.655601 42 H 4.203741 2.488824 2.049587 4.795627 12.001051 43 H 3.982866 3.227623 2.078127 4.573021 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332214 3.274843 1.548109 0.000000 15 C 4.193491 3.784429 2.562891 1.570340 0.000000 16 C 4.344628 3.968398 3.587646 2.570931 1.398591 17 C 4.846068 4.970116 4.736503 3.846742 2.405630 18 C 5.258966 5.741251 5.127845 4.378333 2.808004 19 C 5.077467 5.560735 4.434197 3.844459 2.396431 20 C 4.551977 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571973 3.621956 23 C 8.843724 7.199055 5.653474 4.745035 5.856763 24 C 9.040725 7.621860 5.697487 4.798784 5.769159 25 C 10.401987 9.046221 7.014426 6.164965 7.040206 26 C 11.510806 10.015478 8.133152 7.304278 8.256464 27 C 12.775196 11.337678 9.367553 8.561609 9.448972 28 C 13.041183 11.779341 9.628751 8.842432 9.595704 29 C 12.079123 10.973284 8.709074 7.932568 8.576559 30 C 10.737161 9.603434 7.369314 6.559748 7.247110 31 C 14.413723 13.186985 11.000396 10.236195 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946912 33 H 3.147317 1.080308 2.855105 3.382960 4.176480 34 H 4.470556 3.718513 3.810698 2.792513 2.177356 35 H 6.065532 6.710360 6.204292 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193749 2.672818 37 H 9.669984 7.917597 6.566550 5.691490 6.818111 38 H 11.482835 9.849080 8.174776 7.354095 8.401038 39 H 13.643151 12.122940 10.248011 9.452070 10.385117 40 H 12.469288 11.513914 9.161649 8.423485 8.942763 41 H 10.030838 9.058688 6.733110 5.941762 6.502282 42 H 3.737588 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992541 4.257510 2.993126 22 C 4.498283 5.671922 6.091053 5.468894 4.288817 23 C 6.445250 7.635356 8.231593 7.773587 6.665359 24 C 6.550290 7.636256 8.001428 7.379632 6.304620 25 C 7.853036 8.849480 9.092336 8.412444 7.412322 26 C 8.982914 10.014952 10.349868 9.736313 8.728777 27 C 10.205548 11.174501 11.417173 10.761951 9.809038 28 C 10.437107 11.304759 11.376385 10.632534 9.758428 29 C 9.487978 10.291960 10.249922 9.438579 8.604569 30 C 8.162777 9.024708 9.052541 8.257691 7.356574 31 C 11.795883 12.615280 12.624557 11.862842 11.039922 32 H 5.002332 5.244368 5.510170 5.403604 5.111098 33 H 4.293030 5.436814 6.354681 6.223975 5.250599 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950842 4.873077 4.863688 3.898167 2.685100 37 H 7.300656 8.494424 9.169356 8.782910 7.692919 38 H 9.033705 10.134097 10.607291 10.078265 9.029977 39 H 11.092122 12.085068 12.387541 11.772852 10.809434 40 H 9.898399 10.604396 10.421377 9.550052 8.804916 41 H 7.487833 8.282190 8.197372 7.332364 6.468129 42 H 4.056022 5.019259 5.113042 4.178192 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612736 7.826901 9.881932 10.034136 11.375501 33 H 4.665158 5.296367 6.648708 7.244076 8.689839 34 H 3.878485 4.604068 6.256838 6.591452 7.960653 35 H 6.018264 7.072418 9.157794 8.893055 9.919554 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855481 2.719775 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908826 6.128623 5.933263 7.124244 43 H 2.775241 3.500329 5.244170 5.409438 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515987 13.763679 13.980689 12.974849 11.647484 33 H 9.546098 10.897210 11.455161 10.758734 9.388918 34 H 8.977055 10.256188 10.628420 9.791779 8.445415 35 H 11.173448 12.192716 12.096099 10.952451 9.811958 36 H 6.257394 7.325874 7.312099 6.215274 4.918276 37 H 2.893348 4.226968 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326704 9.474896 9.586127 8.565901 7.281285 43 H 7.730583 8.979883 9.340416 8.529128 7.205098 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874028 4.162546 0.000000 34 H 12.014910 5.202386 3.817954 0.000000 35 H 13.299280 6.172357 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834170 37 H 6.607027 10.723586 7.262117 7.003736 10.079384 38 H 4.580430 12.518288 9.275849 8.898402 11.461883 39 H 2.671523 14.650896 11.616955 11.075294 13.164839 40 H 2.675272 13.314453 11.386597 10.303009 11.063796 41 H 4.599810 10.895470 8.955305 7.883919 8.943214 42 H 10.907912 4.578361 3.837987 4.515003 6.150703 43 H 10.714265 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535659 6.330953 4.959227 4.302660 0.000000 41 H 4.103690 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497629 10.407592 8.902991 43 H 3.324281 6.077520 7.689556 9.801684 9.060988 41 42 43 41 H 0.000000 42 H 6.540932 0.000000 43 H 6.690926 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211251505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1925 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2454 2016. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000324 -0.000000052 -0.000000072 2 9 -0.000000645 -0.000000065 0.000000324 3 9 -0.000000458 0.000000163 -0.000000004 4 8 -0.000000132 0.000000060 -0.000000109 5 1 -0.000000002 0.000000023 0.000000005 6 7 -0.000000517 0.000000422 -0.000000405 7 7 -0.000000617 0.000000353 -0.000000358 8 7 -0.000000397 0.000000329 -0.000000279 9 7 0.000000235 -0.000000083 0.000000001 10 7 0.000000971 -0.000000469 0.000000338 11 6 -0.000000641 0.000000493 -0.000000398 12 6 -0.000000355 0.000000373 -0.000000415 13 6 -0.000000262 0.000000243 -0.000000271 14 6 -0.000000137 0.000000204 -0.000000110 15 6 -0.000000402 0.000000046 0.000000045 16 6 -0.000000456 0.000000035 0.000000094 17 6 -0.000000639 -0.000000045 0.000000211 18 6 -0.000000740 -0.000000032 0.000000279 19 6 -0.000000712 0.000000012 0.000000160 20 6 -0.000000631 0.000000042 0.000000052 21 6 -0.000000085 0.000000008 -0.000000074 22 6 0.000000121 0.000000044 0.000000003 23 6 0.000000502 -0.000000113 0.000000006 24 6 0.000000393 -0.000000142 0.000000048 25 6 0.000000555 -0.000000210 0.000000120 26 6 0.000000766 -0.000000266 0.000000100 27 6 0.000000888 -0.000000310 0.000000180 28 6 0.000000762 -0.000000341 0.000000244 29 6 0.000000531 -0.000000289 0.000000221 30 6 0.000000444 -0.000000215 0.000000163 31 6 0.000000891 -0.000000422 0.000000250 32 1 -0.000000831 0.000000484 -0.000000389 33 1 -0.000000193 0.000000356 -0.000000391 34 1 -0.000000347 0.000000032 0.000000090 35 1 -0.000000880 -0.000000102 0.000000393 36 1 -0.000000156 0.000000053 -0.000000024 37 1 0.000000664 -0.000000145 -0.000000008 38 1 0.000000859 -0.000000225 0.000000056 39 1 0.000001050 -0.000000352 0.000000150 40 1 0.000000464 -0.000000319 0.000000267 41 1 0.000000263 -0.000000194 0.000000163 42 1 -0.000000335 0.000000291 -0.000000286 43 1 -0.000000113 0.000000324 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000381 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 0.000000017 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= -2.46D-11 DEPred=-4.07D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -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 -1 0 0 Eigenvalues --- 0.00073 0.00345 0.00472 0.00485 0.00941 Eigenvalues --- 0.01237 0.01499 0.01533 0.01709 0.01786 Eigenvalues --- 0.01816 0.01870 0.01952 0.02015 0.02058 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02232 Eigenvalues --- 0.02285 0.02293 0.02409 0.02481 0.02500 Eigenvalues --- 0.02546 0.03553 0.04638 0.04863 0.05351 Eigenvalues --- 0.05618 0.06180 0.06400 0.07291 0.07446 Eigenvalues --- 0.07906 0.08174 0.09469 0.12748 0.12950 Eigenvalues --- 0.15558 0.15643 0.15816 0.15974 0.15990 Eigenvalues --- 0.16001 0.16007 0.16007 0.16012 0.16111 Eigenvalues --- 0.16381 0.16751 0.19133 0.20697 0.22034 Eigenvalues --- 0.22600 0.22928 0.23238 0.23596 0.23825 Eigenvalues --- 0.23957 0.24406 0.24545 0.24855 0.24919 Eigenvalues --- 0.25053 0.25135 0.25253 0.25851 0.26533 Eigenvalues --- 0.27034 0.28285 0.31989 0.33346 0.34041 Eigenvalues --- 0.34351 0.34608 0.34950 0.35210 0.35315 Eigenvalues --- 0.35358 0.35382 0.35456 0.35533 0.35684 Eigenvalues --- 0.35843 0.35926 0.36396 0.36552 0.39501 Eigenvalues --- 0.39837 0.40487 0.41024 0.41715 0.42354 Eigenvalues --- 0.43449 0.43668 0.44531 0.45339 0.45518 Eigenvalues --- 0.46214 0.46551 0.46622 0.47222 0.48795 Eigenvalues --- 0.49152 0.50870 0.51521 0.52132 0.52185 Eigenvalues --- 0.53608 0.54234 0.54933 0.56200 0.57040 Eigenvalues --- 0.59969 0.65871 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.03884807D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34681102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08354 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 -0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 -0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 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0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12175 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05867 0.00000 0.00000 0.00006 0.00006 -3.05861 D80 0.08220 0.00000 0.00000 0.00006 0.00006 0.08226 D81 0.09580 0.00000 0.00000 0.00006 0.00006 0.09586 D82 -3.04651 0.00000 0.00000 0.00006 0.00006 -3.04645 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.011786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184416 5.341902 7.723884 2 9 0 -0.328872 7.423327 1.449461 3 9 0 2.957730 10.173408 4.813214 4 8 0 2.719042 5.928617 5.038501 5 1 0 1.768660 5.754300 5.013077 6 7 0 5.161023 6.085090 1.612898 7 7 0 4.922075 8.146514 2.519092 8 7 0 4.749608 7.189700 3.458752 9 7 0 1.884173 7.712825 8.753835 10 7 0 -0.102148 9.172077 15.948280 11 6 0 5.165710 7.432938 1.435022 12 6 0 4.891449 5.970668 2.898523 13 6 0 4.419326 7.539625 4.816296 14 6 0 2.920996 7.321132 5.138648 15 6 0 2.018444 8.108167 4.122802 16 6 0 1.206825 7.407833 3.224546 17 6 0 0.446499 8.112724 2.301807 18 6 0 0.412233 9.511272 2.296255 19 6 0 1.251862 10.166446 3.164303 20 6 0 2.058537 9.501084 4.040547 21 6 0 2.569982 7.837819 6.475866 22 6 0 2.206121 7.113952 7.600573 23 6 0 1.742498 5.489933 9.354476 24 6 0 1.633559 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090107 6.428876 12.153215 27 6 0 0.738568 6.903641 13.406889 28 6 0 0.555681 8.279160 13.604820 29 6 0 0.730403 9.168726 12.535498 30 6 0 1.081533 8.683763 11.286001 31 6 0 0.192912 8.772489 14.897277 32 1 0 5.360177 7.903608 0.480970 33 1 0 4.789266 5.054051 3.461051 34 1 0 1.200424 6.325483 3.177413 35 1 0 -0.315423 10.020278 1.666415 36 1 0 2.582197 8.914535 6.607939 37 1 0 1.573545 4.608206 9.957099 38 1 0 1.235062 5.361457 12.023407 39 1 0 0.606627 6.217308 14.236276 40 1 0 0.589158 10.232899 12.691087 41 1 0 1.218921 9.363414 10.452464 42 1 0 4.679708 8.586959 4.956613 43 1 0 5.002327 6.920838 5.503857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072294 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773337 4.459222 4.580649 0.966570 0.000000 6 N 6.837884 5.653012 5.640112 4.209811 4.814433 7 N 6.515404 5.407361 3.637299 4.014953 4.678320 8 N 5.309042 5.466516 3.734690 2.865160 3.655455 9 N 2.602349 7.637752 4.768174 4.205247 4.224029 10 N 9.356244 14.605659 11.591169 11.726142 11.608608 11 C 7.267072 5.494610 4.878272 4.608061 5.211550 12 C 5.568436 5.609078 5.006829 3.049693 3.777561 13 C 4.275381 5.821898 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543959 3.622934 2.371529 2.465721 2.528966 16 C 5.046563 2.347240 3.638398 2.786632 2.499735 17 C 6.332198 1.342744 4.106077 4.174239 3.829002 18 C 7.069896 2.371879 3.640475 5.067218 4.830720 19 C 6.703407 3.600570 2.372539 4.860498 4.811661 20 C 5.557123 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660187 4.206490 2.869202 2.955530 23 C 1.695887 8.397491 6.635871 4.446765 4.349519 24 C 2.561639 8.535732 6.096085 4.904036 4.844942 25 C 3.995034 9.758859 7.092429 6.362737 6.280251 26 C 4.690203 10.843099 8.448973 7.315930 7.203961 27 C 6.068448 12.016222 9.458716 8.654644 8.534527 28 C 6.772420 12.217514 9.308617 9.142593 9.036829 29 C 6.317465 11.272475 8.099632 8.405828 8.326049 30 C 5.007301 10.016759 6.901893 7.021646 6.957260 31 C 8.197108 13.525393 10.549650 10.567137 10.454178 32 H 8.313098 5.790848 5.449044 5.625591 6.169158 33 H 5.003983 5.987930 5.602739 2.745732 3.467448 34 H 4.754585 2.555353 4.535471 2.434616 2.004696 35 H 8.051666 2.606032 4.543052 6.109062 5.808797 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161004 7.703700 5.219985 5.078873 38 H 4.403130 10.886025 8.837949 7.163294 7.041575 39 H 6.757736 12.877588 10.486778 9.441646 9.307636 40 H 7.151210 11.623710 8.226455 9.034673 8.966655 41 H 4.954785 9.338826 5.956566 6.584769 6.550942 42 H 4.941120 6.224149 2.345761 3.304194 4.062184 43 H 3.919462 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949025 6.043367 0.000000 10 N 15.579911 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809074 14.334615 13 C 3.595489 2.428625 1.440299 4.686279 12.125580 14 C 4.356194 3.398183 2.486594 3.781270 11.376007 15 C 4.502028 3.317292 2.956992 4.649816 12.061126 16 C 4.470206 3.853102 3.557211 5.578965 12.911986 17 C 5.178092 4.480975 4.550522 6.622347 13.698520 18 C 5.895482 4.717085 5.055088 6.863042 13.665922 19 C 5.860535 4.238736 4.602385 6.137014 12.893882 20 C 5.214203 3.514190 3.594836 5.044140 12.106647 21 C 5.782215 4.613426 3.778069 2.382246 9.932127 22 C 6.755905 5.853550 4.861044 1.338772 8.902145 23 C 8.483663 7.993098 6.833116 2.306966 7.774263 24 C 8.886522 8.038809 7.016725 1.344024 6.863079 25 C 10.307776 9.344272 8.378396 2.437870 5.391418 26 C 11.304372 10.509548 9.463852 3.719523 4.832095 27 C 12.622454 11.729902 10.730131 4.859847 3.508742 28 C 13.031857 11.915384 11.032618 5.061392 2.592652 29 C 12.183693 10.906119 10.122148 4.213290 3.512867 30 C 10.815001 9.586297 8.772276 2.828218 4.834914 31 C 14.435337 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597136 14.029076 34 H 4.265189 4.195263 3.663705 5.786943 13.148948 35 H 6.743888 5.627559 6.072823 7.771363 14.308620 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202003 8.891357 7.679844 3.344098 7.715641 38 H 11.149686 10.568000 9.436516 4.079263 5.631482 39 H 13.420494 12.634767 11.587271 5.824590 3.487690 40 H 12.681977 11.251518 10.573855 4.850752 3.494646 41 H 10.218879 8.839264 8.130362 2.460152 5.655602 42 H 4.203741 2.488824 2.049587 4.795625 12.001052 43 H 3.982866 3.227623 2.078127 4.573017 11.841018 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344629 3.968399 3.587646 2.570931 1.398591 17 C 4.846069 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741252 5.127845 4.378333 2.808005 19 C 5.077469 5.560736 4.434197 3.844459 2.396431 20 C 4.551979 4.668345 3.165823 2.588793 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431912 22 C 6.846528 5.534199 3.582133 2.571973 3.621958 23 C 8.843721 7.199050 5.653470 4.745035 5.856766 24 C 9.040723 7.621856 5.697483 4.798784 5.769162 25 C 10.401986 9.046217 7.014423 6.164965 7.040209 26 C 11.510793 10.015462 8.133133 7.304275 8.256474 27 C 12.775185 11.337664 9.367537 8.561607 9.448982 28 C 13.041183 11.779339 9.628750 8.842432 9.595707 29 C 12.079134 10.973293 8.709087 7.932572 8.576555 30 C 10.737171 9.603443 7.369328 6.559751 7.247105 31 C 14.413723 13.186984 11.000396 10.236196 10.948206 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176480 34 H 4.470557 3.718513 3.810697 2.792514 2.177356 35 H 6.065533 6.710361 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672818 37 H 9.669982 7.917593 6.566547 5.691490 6.818114 38 H 11.482810 9.849051 8.174742 7.354088 8.401052 39 H 13.643133 12.122919 10.247986 9.452066 10.385130 40 H 12.469307 11.513932 9.161673 8.423490 8.942755 41 H 10.030859 9.058709 6.733141 5.941769 6.502269 42 H 3.737588 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691218 4.992542 4.257511 2.993126 22 C 4.498286 5.671925 6.091056 5.468896 4.288818 23 C 6.445256 7.635364 8.231601 7.773593 6.665362 24 C 6.550295 7.636263 8.001435 7.379637 6.304623 25 C 7.853041 8.849487 9.092344 8.412450 7.412326 26 C 8.982935 10.014979 10.349895 9.736331 8.728786 27 C 10.205567 11.174526 11.417198 10.761968 9.809047 28 C 10.437111 11.304766 11.376393 10.632541 9.758432 29 C 9.487969 10.291947 10.249910 9.438573 8.604568 30 C 8.162766 9.024693 9.052527 8.257684 7.356572 31 C 11.795887 12.615286 12.624565 11.862848 11.039927 32 H 5.002333 5.244369 5.510172 5.403607 5.111100 33 H 4.293030 5.436815 6.354682 6.223976 5.250600 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300662 8.494431 9.169363 8.782915 7.692922 38 H 9.033738 10.134141 10.607332 10.078291 9.029988 39 H 11.092149 12.085106 12.387577 11.772876 10.809445 40 H 9.898379 10.604368 10.421352 9.550037 8.804911 41 H 7.487806 8.282153 8.197337 7.332342 6.468120 42 H 4.056021 5.019258 5.113042 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033858 4.737232 3.023272 2.510415 1.401608 27 C 7.229512 5.992599 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105732 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700613 4.228950 32 H 6.612737 7.826901 9.881929 10.034135 11.375500 33 H 4.665158 5.296365 6.648702 7.244072 8.689834 34 H 3.878485 4.604070 6.256844 6.591457 7.960658 35 H 6.018265 7.072422 9.157803 8.893063 9.919563 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220096 4.855477 2.719778 2.747601 2.166067 39 H 8.167299 6.884395 5.064706 4.657061 3.406995 40 H 6.949032 6.185121 5.912605 4.627199 3.407022 41 H 4.468348 3.764030 4.059996 2.665938 2.147173 42 H 2.705602 3.908824 6.128619 5.933259 7.124241 43 H 2.775240 3.500326 5.244162 5.409431 6.721830 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515975 13.763669 13.980689 12.974859 11.647494 33 H 9.546080 10.897194 11.455157 10.758741 9.388926 34 H 8.977076 10.256207 10.628423 9.791768 8.445402 35 H 11.173480 12.192747 12.096109 10.952437 9.811941 36 H 6.257389 7.325871 7.312101 6.215281 4.918283 37 H 2.893351 4.226968 5.274261 5.306352 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874256 3.398948 2.148391 1.084244 42 H 8.326682 9.474878 9.586127 8.565919 7.281304 43 H 7.730553 8.979858 9.340412 8.529144 7.205117 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874025 4.162547 0.000000 34 H 12.014913 5.202386 3.817954 0.000000 35 H 13.299289 6.172358 7.344520 4.269943 0.000000 36 H 8.627977 6.802859 5.447696 4.514532 5.834169 37 H 6.607023 10.723585 7.262112 7.003742 10.079393 38 H 4.580430 12.518265 9.275819 8.898436 11.461933 39 H 2.671523 14.650880 11.616932 11.075322 13.164884 40 H 2.675272 13.314472 11.386612 10.302987 11.063764 41 H 4.599810 10.895491 8.955324 7.883891 8.943173 42 H 10.907912 4.578361 3.837987 4.515002 6.150702 43 H 10.714262 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615621 2.225217 0.000000 39 H 8.328831 4.672846 2.454424 0.000000 40 H 6.535670 6.330946 4.959228 4.302660 0.000000 41 H 4.103704 4.794074 4.299278 4.958843 2.482748 42 H 2.689560 7.105179 8.497590 10.407563 8.903022 43 H 3.324282 6.077513 7.689505 9.801646 9.061020 41 42 43 41 H 0.000000 42 H 6.540971 0.000000 43 H 6.690967 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209737056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000323 -0.000000027 -0.000000076 2 9 -0.000000665 -0.000000087 0.000000307 3 9 -0.000000484 0.000000153 0.000000008 4 8 -0.000000107 0.000000105 -0.000000130 5 1 -0.000000041 0.000000008 0.000000008 6 7 -0.000000514 0.000000433 -0.000000425 7 7 -0.000000613 0.000000384 -0.000000316 8 7 -0.000000389 0.000000368 -0.000000356 9 7 0.000000220 -0.000000056 -0.000000012 10 7 0.000000977 -0.000000470 0.000000329 11 6 -0.000000660 0.000000433 -0.000000362 12 6 -0.000000351 0.000000368 -0.000000392 13 6 -0.000000276 0.000000277 -0.000000291 14 6 -0.000000134 0.000000129 -0.000000109 15 6 -0.000000412 0.000000047 0.000000043 16 6 -0.000000427 0.000000009 0.000000133 17 6 -0.000000614 -0.000000030 0.000000221 18 6 -0.000000762 -0.000000007 0.000000289 19 6 -0.000000731 0.000000011 0.000000160 20 6 -0.000000558 0.000000045 0.000000033 21 6 -0.000000092 0.000000087 -0.000000077 22 6 0.000000104 -0.000000023 0.000000027 23 6 0.000000504 -0.000000113 -0.000000004 24 6 0.000000450 -0.000000162 0.000000063 25 6 0.000000529 -0.000000206 0.000000108 26 6 0.000000758 -0.000000265 0.000000112 27 6 0.000000850 -0.000000318 0.000000155 28 6 0.000000761 -0.000000332 0.000000243 29 6 0.000000572 -0.000000295 0.000000240 30 6 0.000000446 -0.000000203 0.000000168 31 6 0.000000893 -0.000000425 0.000000249 32 1 -0.000000834 0.000000484 -0.000000382 33 1 -0.000000187 0.000000347 -0.000000400 34 1 -0.000000346 0.000000016 0.000000088 35 1 -0.000000879 -0.000000099 0.000000390 36 1 -0.000000161 0.000000045 -0.000000010 37 1 0.000000665 -0.000000138 -0.000000012 38 1 0.000000833 -0.000000232 0.000000049 39 1 0.000001036 -0.000000356 0.000000146 40 1 0.000000479 -0.000000313 0.000000268 41 1 0.000000286 -0.000000189 0.000000171 42 1 -0.000000342 0.000000283 -0.000000288 43 1 -0.000000108 0.000000316 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001036 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 Search for a local minimum. Step number 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= 3.27D-11 DEPred=-6.01D-12 R=-5.45D+00 Trust test=-5.45D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00349 0.00475 0.00483 0.00942 Eigenvalues --- 0.01238 0.01497 0.01533 0.01710 0.01786 Eigenvalues --- 0.01816 0.01855 0.01968 0.02015 0.02048 Eigenvalues --- 0.02061 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02174 0.02200 0.02207 0.02218 Eigenvalues --- 0.02287 0.02293 0.02410 0.02481 0.02500 Eigenvalues --- 0.02550 0.03548 0.04644 0.04863 0.05355 Eigenvalues --- 0.05616 0.06178 0.06398 0.07288 0.07473 Eigenvalues --- 0.07909 0.08175 0.09476 0.12747 0.12944 Eigenvalues --- 0.15555 0.15645 0.15831 0.15976 0.15990 Eigenvalues --- 0.16001 0.16007 0.16008 0.16012 0.16114 Eigenvalues --- 0.16370 0.16703 0.19132 0.20701 0.22035 Eigenvalues --- 0.22594 0.22935 0.23255 0.23594 0.23820 Eigenvalues --- 0.23960 0.24408 0.24554 0.24870 0.24919 Eigenvalues --- 0.25054 0.25141 0.25250 0.25851 0.26478 Eigenvalues --- 0.27053 0.28293 0.32006 0.33364 0.34076 Eigenvalues --- 0.34361 0.34606 0.34951 0.35212 0.35315 Eigenvalues --- 0.35358 0.35381 0.35456 0.35533 0.35684 Eigenvalues --- 0.35846 0.35929 0.36433 0.36549 0.39505 Eigenvalues --- 0.39818 0.40507 0.41017 0.41717 0.42355 Eigenvalues --- 0.43432 0.43652 0.44555 0.45350 0.45521 Eigenvalues --- 0.46211 0.46556 0.46627 0.47191 0.48801 Eigenvalues --- 0.49193 0.50889 0.51533 0.52127 0.52206 Eigenvalues --- 0.53622 0.54230 0.54858 0.56109 0.56884 Eigenvalues --- 0.59984 0.65976 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.09288017D-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: 0.37303 0.62697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 0.00000 -0.00000 0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 -0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 -0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 -0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 -0.00000 0.00000 2.63967 R34 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 -0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.059757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184427 5.341901 7.723886 2 9 0 -0.328877 7.423308 1.449469 3 9 0 2.957720 10.173409 4.813211 4 8 0 2.719053 5.928616 5.038503 5 1 0 1.768673 5.754295 5.013081 6 7 0 5.161027 6.085100 1.612895 7 7 0 4.922069 8.146524 2.519088 8 7 0 4.749610 7.189709 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172081 15.948277 11 6 0 5.165706 7.432948 1.435018 12 6 0 4.891457 5.970678 2.898521 13 6 0 4.419329 7.539633 4.816294 14 6 0 2.921001 7.321133 5.138649 15 6 0 2.018443 8.108162 4.122803 16 6 0 1.206825 7.407823 3.224550 17 6 0 0.446493 8.112710 2.301813 18 6 0 0.412220 9.511257 2.296260 19 6 0 1.251848 10.166437 3.164304 20 6 0 2.058529 9.501079 4.040548 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206126 7.113952 7.600574 23 6 0 1.742506 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090064 6.428873 12.153205 27 6 0 0.738525 6.903639 13.406879 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730443 9.168731 12.535506 30 6 0 1.081573 8.683767 11.286009 31 6 0 0.192910 8.772492 14.897274 32 1 0 5.360168 7.903619 0.480966 33 1 0 4.789280 5.054060 3.461049 34 1 0 1.200429 6.325473 3.177418 35 1 0 -0.315440 10.020259 1.666421 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573559 4.608205 9.957101 38 1 0 1.234984 5.361450 12.023390 39 1 0 0.606551 6.217303 14.236257 40 1 0 0.589230 10.232907 12.691102 41 1 0 1.218993 9.363421 10.452479 42 1 0 4.679706 8.586968 4.956610 43 1 0 5.002334 6.920849 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072289 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653013 5.640111 4.209812 4.814432 7 N 6.515406 5.407362 3.637297 4.014953 4.678319 8 N 5.309044 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637747 4.768174 4.205247 4.224029 10 N 9.356245 14.605652 11.591167 11.726143 11.608608 11 C 7.267074 5.494611 4.878270 4.608061 5.211549 12 C 5.568440 5.609079 5.006828 3.049694 3.777560 13 C 4.275383 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046560 2.347239 3.638398 2.786632 2.499734 17 C 6.332194 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703405 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660183 4.206490 2.869202 2.955530 23 C 1.695887 8.397483 6.635871 4.446765 4.349517 24 C 2.561639 8.535725 6.096085 4.904036 4.844941 25 C 3.995035 9.758851 7.092428 6.362737 6.280250 26 C 4.690203 10.843075 8.448976 7.315931 7.203953 27 C 6.068448 12.016200 9.458718 8.654644 8.534521 28 C 6.772421 12.217506 9.308616 9.142593 9.036829 29 C 6.317466 11.272483 8.099628 8.405829 8.326054 30 C 5.007302 10.016768 6.901889 7.021647 6.957266 31 C 8.197109 13.525385 10.549648 10.567138 10.454178 32 H 8.313100 5.790849 5.449042 5.625591 6.169157 33 H 5.003987 5.987931 5.602739 2.745733 3.467448 34 H 4.754581 2.555353 4.535471 2.434616 2.004695 35 H 8.051662 2.606032 4.543052 6.109061 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160997 7.703700 5.219985 5.078871 38 H 4.403131 10.885988 8.837955 7.163294 7.041562 39 H 6.757737 12.877556 10.486780 9.441646 9.307626 40 H 7.151211 11.623729 8.226447 9.034674 8.966664 41 H 4.954786 9.338851 5.956559 6.584770 6.550954 42 H 4.941122 6.224150 2.345760 3.304194 4.062184 43 H 3.919466 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398182 2.486593 3.781270 11.376007 15 C 4.502028 3.317291 2.956992 4.649814 12.061122 16 C 4.470206 3.853103 3.557212 5.578962 12.911981 17 C 5.178092 4.480975 4.550522 6.622343 13.698514 18 C 5.895482 4.717085 5.055089 6.863037 13.665914 19 C 5.860534 4.238735 4.602385 6.137010 12.893875 20 C 5.214202 3.514189 3.594835 5.044138 12.106643 21 C 5.782215 4.613425 3.778069 2.382246 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483666 7.993100 6.833120 2.306966 7.774264 24 C 8.886524 8.038811 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304382 10.509558 9.463864 3.719525 4.832095 27 C 12.622463 11.729910 10.730141 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183689 10.906111 10.122141 4.213288 3.512867 30 C 10.814996 9.586290 8.772269 2.828216 4.834914 31 C 14.435338 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265190 4.195263 3.663706 5.786940 13.148944 35 H 6.743889 5.627560 6.072824 7.771357 14.308610 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202006 8.891359 7.679846 3.344098 7.715644 38 H 11.149704 10.568018 9.436536 4.079266 5.631481 39 H 13.420507 12.634780 11.587286 5.824592 3.487690 40 H 12.681967 11.251504 10.573843 4.850750 3.494646 41 H 10.218868 8.839248 8.130347 2.460148 5.655601 42 H 4.203741 2.488824 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573020 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193491 3.784430 2.562891 1.570340 0.000000 16 C 4.344629 3.968400 3.587646 2.570931 1.398591 17 C 4.846069 4.970117 4.736503 3.846742 2.405630 18 C 5.258968 5.741252 5.127845 4.378333 2.808004 19 C 5.077468 5.560736 4.434197 3.844459 2.396431 20 C 4.551978 4.668344 3.165823 2.588793 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571973 3.621956 23 C 8.843723 7.199054 5.653473 4.745035 5.856763 24 C 9.040725 7.621859 5.697486 4.798784 5.769159 25 C 10.401987 9.046221 7.014426 6.164965 7.040206 26 C 11.510802 10.015473 8.133146 7.304277 8.256467 27 C 12.775193 11.337674 9.367548 8.561608 9.448975 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079128 10.973288 8.709080 7.932570 8.576556 30 C 10.737165 9.603438 7.369320 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946913 33 H 3.147317 1.080308 2.855105 3.382961 4.176481 34 H 4.470557 3.718514 3.810698 2.792514 2.177356 35 H 6.065533 6.710361 6.204293 5.460421 3.890622 36 H 5.968980 5.268658 2.911254 2.193748 2.672817 37 H 9.669984 7.917596 6.566550 5.691490 6.818112 38 H 11.482827 9.849071 8.174765 7.354093 8.401042 39 H 13.643146 12.122934 10.248002 9.452069 10.385121 40 H 12.469295 11.513922 9.161658 8.423487 8.942758 41 H 10.030846 9.058696 6.733122 5.941765 6.502276 42 H 3.737588 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091053 5.468894 4.288817 23 C 6.445251 7.635358 8.231594 7.773588 6.665360 24 C 6.550290 7.636256 8.001429 7.379632 6.304620 25 C 7.853036 8.849480 9.092337 8.412445 7.412323 26 C 8.982920 10.014960 10.349876 9.736318 8.728779 27 C 10.205553 11.174508 11.417180 10.761955 9.809040 28 C 10.437107 11.304759 11.376385 10.632535 9.758428 29 C 9.487973 10.291952 10.249914 9.438575 8.604568 30 C 8.162771 9.024700 9.052533 8.257687 7.356572 31 C 11.795882 12.615279 12.624557 11.862842 11.039923 32 H 5.002333 5.244370 5.510172 5.403606 5.111099 33 H 4.293031 5.436816 6.354683 6.223976 5.250600 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300657 8.494425 9.169357 8.782911 7.692920 38 H 9.033716 10.134112 10.607305 10.078273 9.029980 39 H 11.092131 12.085080 12.387552 11.772859 10.809437 40 H 9.898389 10.604383 10.421365 9.550044 8.804913 41 H 7.487821 8.282174 8.197356 7.332353 6.468125 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800240 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826901 9.881931 10.034136 11.375501 33 H 4.665158 5.296367 6.648707 7.244076 8.689838 34 H 3.878484 4.604068 6.256839 6.591452 7.960653 35 H 6.018263 7.072418 9.157795 8.893056 9.919554 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719777 2.747602 2.166067 39 H 8.167302 6.884396 5.064706 4.657061 3.406995 40 H 6.949028 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933262 7.124244 43 H 2.775240 3.500329 5.244168 5.409436 6.721835 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515983 13.763676 13.980689 12.974853 11.647488 33 H 9.546092 10.897205 11.455161 10.758738 9.388922 34 H 8.977061 10.256193 10.628419 9.791773 8.445409 35 H 11.173457 12.192724 12.096099 10.952442 9.811948 36 H 6.257392 7.325873 7.312100 6.215277 4.918279 37 H 2.893349 4.226969 5.274263 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326697 9.474890 9.586128 8.565908 7.281293 43 H 7.730573 8.979875 9.340416 8.529135 7.205107 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874028 4.162546 0.000000 34 H 12.014909 5.202387 3.817956 0.000000 35 H 13.299279 6.172358 7.344521 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723586 7.262117 7.003737 10.079386 38 H 4.580430 12.518280 9.275839 8.898413 11.461899 39 H 2.671523 14.650891 11.616948 11.075302 13.164852 40 H 2.675272 13.314461 11.386604 10.302999 11.063780 41 H 4.599810 10.895478 8.955313 7.883907 8.943195 42 H 10.907913 4.578361 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775490 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615627 2.225211 0.000000 39 H 8.328835 4.672845 2.454424 0.000000 40 H 6.535663 6.330951 4.959227 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497615 10.407582 8.903003 43 H 3.324282 6.077518 7.689539 9.801671 9.061001 41 42 43 41 H 0.000000 42 H 6.540947 0.000000 43 H 6.690943 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210663401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2029 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2512 1716. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000315 -0.000000020 -0.000000059 2 9 -0.000000667 -0.000000088 0.000000299 3 9 -0.000000529 0.000000120 -0.000000037 4 8 -0.000000085 0.000000092 -0.000000123 5 1 -0.000000048 0.000000024 0.000000001 6 7 -0.000000514 0.000000427 -0.000000402 7 7 -0.000000594 0.000000408 -0.000000333 8 7 -0.000000392 0.000000325 -0.000000341 9 7 0.000000214 -0.000000111 0.000000053 10 7 0.000000974 -0.000000469 0.000000332 11 6 -0.000000669 0.000000446 -0.000000374 12 6 -0.000000354 0.000000362 -0.000000395 13 6 -0.000000254 0.000000271 -0.000000273 14 6 -0.000000195 0.000000101 -0.000000081 15 6 -0.000000382 0.000000088 0.000000047 16 6 -0.000000452 0.000000006 0.000000100 17 6 -0.000000639 -0.000000079 0.000000222 18 6 -0.000000774 -0.000000058 0.000000248 19 6 -0.000000672 0.000000087 0.000000232 20 6 -0.000000510 0.000000073 0.000000080 21 6 -0.000000086 0.000000051 -0.000000031 22 6 0.000000131 -0.000000006 -0.000000020 23 6 0.000000503 -0.000000079 -0.000000010 24 6 0.000000428 -0.000000127 0.000000045 25 6 0.000000548 -0.000000205 0.000000093 26 6 0.000000772 -0.000000243 0.000000087 27 6 0.000000880 -0.000000323 0.000000157 28 6 0.000000771 -0.000000344 0.000000208 29 6 0.000000549 -0.000000296 0.000000212 30 6 0.000000436 -0.000000240 0.000000168 31 6 0.000000882 -0.000000411 0.000000285 32 1 -0.000000831 0.000000488 -0.000000391 33 1 -0.000000190 0.000000355 -0.000000401 34 1 -0.000000346 0.000000008 0.000000087 35 1 -0.000000903 -0.000000075 0.000000362 36 1 -0.000000162 0.000000047 -0.000000017 37 1 0.000000667 -0.000000131 -0.000000020 38 1 0.000000853 -0.000000227 0.000000056 39 1 0.000001048 -0.000000354 0.000000157 40 1 0.000000465 -0.000000316 0.000000271 41 1 0.000000268 -0.000000194 0.000000173 42 1 -0.000000342 0.000000302 -0.000000290 43 1 -0.000000111 0.000000317 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001048 RMS 0.000000380 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 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -1.77D-11 DEPred=-1.06D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00072 0.00354 0.00467 0.00485 0.00930 Eigenvalues --- 0.01233 0.01499 0.01533 0.01708 0.01786 Eigenvalues --- 0.01815 0.01874 0.01946 0.02015 0.02058 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02236 Eigenvalues --- 0.02286 0.02293 0.02410 0.02481 0.02500 Eigenvalues --- 0.02548 0.03556 0.04640 0.04867 0.05358 Eigenvalues --- 0.05609 0.06177 0.06393 0.07289 0.07464 Eigenvalues --- 0.07914 0.08174 0.09467 0.12731 0.12966 Eigenvalues --- 0.15560 0.15645 0.15806 0.15973 0.15992 Eigenvalues --- 0.16001 0.16007 0.16007 0.16012 0.16114 Eigenvalues --- 0.16361 0.16767 0.19130 0.20693 0.22033 Eigenvalues --- 0.22609 0.22921 0.23227 0.23593 0.23819 Eigenvalues --- 0.23959 0.24415 0.24556 0.24844 0.24918 Eigenvalues --- 0.25053 0.25148 0.25253 0.25851 0.26455 Eigenvalues --- 0.27016 0.28290 0.32025 0.33360 0.34010 Eigenvalues --- 0.34351 0.34613 0.34949 0.35212 0.35316 Eigenvalues --- 0.35358 0.35382 0.35458 0.35534 0.35676 Eigenvalues --- 0.35847 0.35931 0.36364 0.36559 0.39454 Eigenvalues --- 0.39876 0.40451 0.40999 0.41716 0.42355 Eigenvalues --- 0.43443 0.43678 0.44532 0.45326 0.45497 Eigenvalues --- 0.46203 0.46554 0.46624 0.47196 0.48798 Eigenvalues --- 0.49179 0.50914 0.51506 0.52127 0.52162 Eigenvalues --- 0.53628 0.54250 0.54826 0.56021 0.56828 Eigenvalues --- 0.59962 0.65835 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.63963302D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20341263D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 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A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 -0.00000 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0.00000 0.01064 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 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-3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12175 D78 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05865 0.00000 0.00000 0.00003 0.00003 -3.05862 D80 0.08222 0.00000 0.00000 0.00003 0.00003 0.08226 D81 0.09582 0.00000 0.00000 0.00003 0.00003 0.09586 D82 -3.04649 0.00000 0.00000 0.00003 0.00003 -3.04645 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01074 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.858155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184418 5.341902 7.723884 2 9 0 -0.328873 7.423325 1.449462 3 9 0 2.957729 10.173408 4.813214 4 8 0 2.719043 5.928617 5.038502 5 1 0 1.768662 5.754300 5.013078 6 7 0 5.161023 6.085091 1.612898 7 7 0 4.922074 8.146516 2.519091 8 7 0 4.749608 7.189701 3.458752 9 7 0 1.884173 7.712825 8.753834 10 7 0 -0.102148 9.172078 15.948280 11 6 0 5.165710 7.432939 1.435022 12 6 0 4.891449 5.970669 2.898523 13 6 0 4.419327 7.539626 4.816296 14 6 0 2.920997 7.321132 5.138648 15 6 0 2.018444 8.108166 4.122802 16 6 0 1.206825 7.407832 3.224547 17 6 0 0.446498 8.112722 2.301808 18 6 0 0.412232 9.511270 2.296256 19 6 0 1.251861 10.166445 3.164302 20 6 0 2.058537 9.501083 4.040547 21 6 0 2.569983 7.837819 6.475866 22 6 0 2.206121 7.113953 7.600574 23 6 0 1.742500 5.489933 9.354476 24 6 0 1.633559 6.829454 9.735286 25 6 0 1.264057 7.309500 11.076763 26 6 0 1.090102 6.428876 12.153214 27 6 0 0.738563 6.903641 13.406888 28 6 0 0.555681 8.279161 13.604820 29 6 0 0.730407 9.168726 12.535499 30 6 0 1.081537 8.683764 11.286002 31 6 0 0.192911 8.772489 14.897276 32 1 0 5.360176 7.903609 0.480970 33 1 0 4.789266 5.054052 3.461050 34 1 0 1.200424 6.325481 3.177414 35 1 0 -0.315424 10.020275 1.666415 36 1 0 2.582197 8.914535 6.607939 37 1 0 1.573547 4.608206 9.957099 38 1 0 1.235054 5.361456 12.023405 39 1 0 0.606619 6.217307 14.236273 40 1 0 0.589166 10.232900 12.691089 41 1 0 1.218929 9.363415 10.452466 42 1 0 4.679708 8.586960 4.956613 43 1 0 5.002328 6.920839 5.503857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072293 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459222 4.580649 0.966570 0.000000 6 N 6.837884 5.653011 5.640112 4.209811 4.814433 7 N 6.515404 5.407362 3.637299 4.014954 4.678320 8 N 5.309042 5.466516 3.734690 2.865160 3.655455 9 N 2.602349 7.637751 4.768174 4.205247 4.224029 10 N 9.356244 14.605658 11.591169 11.726142 11.608607 11 C 7.267072 5.494610 4.878271 4.608062 5.211550 12 C 5.568436 5.609077 5.006828 3.049693 3.777560 13 C 4.275381 5.821898 3.012156 2.352805 3.201896 14 C 3.338165 4.917539 2.871016 1.410643 1.949002 15 C 4.543959 3.622934 2.371529 2.465721 2.528966 16 C 5.046563 2.347240 3.638398 2.786632 2.499735 17 C 6.332197 1.342744 4.106077 4.174239 3.829002 18 C 7.069896 2.371879 3.640475 5.067218 4.830720 19 C 6.703407 3.600570 2.372539 4.860498 4.811661 20 C 5.557123 4.090297 1.362931 3.767586 3.881782 21 C 2.817057 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660186 4.206490 2.869202 2.955530 23 C 1.695887 8.397490 6.635871 4.446764 4.349518 24 C 2.561639 8.535731 6.096085 4.904036 4.844942 25 C 3.995034 9.758858 7.092429 6.362737 6.280250 26 C 4.690202 10.843096 8.448974 7.315930 7.203960 27 C 6.068448 12.016220 9.458717 8.654644 8.534526 28 C 6.772420 12.217513 9.308617 9.142593 9.036829 29 C 6.317465 11.272476 8.099632 8.405828 8.326049 30 C 5.007301 10.016760 6.901893 7.021646 6.957260 31 C 8.197108 13.525392 10.549650 10.567137 10.454178 32 H 8.313098 5.790849 5.449044 5.625591 6.169158 33 H 5.003983 5.987929 5.602739 2.745731 3.467447 34 H 4.754584 2.555353 4.535471 2.434616 2.004696 35 H 8.051666 2.606032 4.543052 6.109062 5.808797 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161004 7.703700 5.219985 5.078872 38 H 4.403130 10.886021 8.837950 7.163293 7.041573 39 H 6.757736 12.877584 10.486778 9.441646 9.307634 40 H 7.151210 11.623712 8.226454 9.034673 8.966656 41 H 4.954785 9.338829 5.956566 6.584769 6.550943 42 H 4.941120 6.224149 2.345760 3.304194 4.062184 43 H 3.919462 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949026 6.043367 0.000000 10 N 15.579911 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809074 14.334615 13 C 3.595489 2.428625 1.440299 4.686279 12.125580 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956991 4.649816 12.061125 16 C 4.470206 3.853103 3.557211 5.578965 12.911985 17 C 5.178091 4.480975 4.550522 6.622347 13.698520 18 C 5.895481 4.717085 5.055088 6.863041 13.665921 19 C 5.860534 4.238736 4.602385 6.137014 12.893882 20 C 5.214202 3.514190 3.594835 5.044140 12.106647 21 C 5.782215 4.613426 3.778069 2.382246 9.932127 22 C 6.755905 5.853550 4.861044 1.338772 8.902145 23 C 8.483663 7.993098 6.833117 2.306966 7.774263 24 C 8.886522 8.038809 7.016725 1.344024 6.863079 25 C 10.307777 9.344273 8.378396 2.437870 5.391418 26 C 11.304373 10.509549 9.463853 3.719523 4.832095 27 C 12.622455 11.729903 10.730132 4.859847 3.508742 28 C 13.031858 11.915384 11.032618 5.061392 2.592652 29 C 12.183693 10.906118 10.122147 4.213290 3.512867 30 C 10.815001 9.586296 8.772275 2.828218 4.834914 31 C 14.435337 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597136 14.029076 34 H 4.265189 4.195263 3.663705 5.786943 13.148948 35 H 6.743887 5.627560 6.072823 7.771362 14.308619 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202003 8.891357 7.679844 3.344098 7.715641 38 H 11.149688 10.568002 9.436518 4.079263 5.631481 39 H 13.420495 12.634768 11.587273 5.824591 3.487690 40 H 12.681976 11.251517 10.573854 4.850752 3.494646 41 H 10.218878 8.839262 8.130361 2.460151 5.655602 42 H 4.203741 2.488824 2.049587 4.795625 12.001052 43 H 3.982866 3.227623 2.078127 4.573017 11.841018 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344629 3.968398 3.587646 2.570931 1.398591 17 C 4.846069 4.970116 4.736503 3.846742 2.405630 18 C 5.258967 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165822 2.588793 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431912 22 C 6.846528 5.534199 3.582133 2.571973 3.621958 23 C 8.843721 7.199050 5.653470 4.745034 5.856766 24 C 9.040723 7.621856 5.697483 4.798784 5.769162 25 C 10.401986 9.046218 7.014423 6.164965 7.040209 26 C 11.510793 10.015463 8.133134 7.304275 8.256473 27 C 12.775186 11.337665 9.367538 8.561607 9.448981 28 C 13.041183 11.779339 9.628750 8.842432 9.595707 29 C 12.079133 10.973293 8.709087 7.932571 8.576555 30 C 10.737171 9.603443 7.369327 6.559751 7.247106 31 C 14.413723 13.186984 11.000396 10.236196 10.948205 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176480 34 H 4.470557 3.718513 3.810698 2.792514 2.177356 35 H 6.065533 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669982 7.917593 6.566547 5.691490 6.818114 38 H 11.482812 9.849053 8.174744 7.354088 8.401051 39 H 13.643134 12.122920 10.247987 9.452067 10.385129 40 H 12.469305 11.513931 9.161671 8.423490 8.942755 41 H 10.030858 9.058707 6.733139 5.941768 6.502270 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691218 4.992541 4.257511 2.993126 22 C 4.498285 5.671925 6.091056 5.468896 4.288818 23 C 6.445256 7.635363 8.231600 7.773593 6.665362 24 C 6.550294 7.636262 8.001435 7.379636 6.304623 25 C 7.853041 8.849486 9.092343 8.412450 7.412326 26 C 8.982933 10.014977 10.349893 9.736330 8.728785 27 C 10.205565 11.174524 11.417197 10.761967 9.809046 28 C 10.437111 11.304765 11.376392 10.632541 9.758432 29 C 9.487969 10.291948 10.249911 9.438574 8.604568 30 C 8.162767 9.024694 9.052528 8.257684 7.356572 31 C 11.795886 12.615285 12.624564 11.862848 11.039927 32 H 5.002333 5.244370 5.510172 5.403606 5.111100 33 H 4.293029 5.436814 6.354681 6.223975 5.250599 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300661 8.494431 9.169363 8.782914 7.692922 38 H 9.033735 10.134138 10.607329 10.078289 9.029987 39 H 11.092147 12.085103 12.387574 11.772874 10.809444 40 H 9.898380 10.604370 10.421353 9.550039 8.804912 41 H 7.487808 8.282156 8.197340 7.332344 6.468121 42 H 4.056022 5.019258 5.113042 4.178192 2.923240 43 H 4.454016 5.694672 6.169928 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033858 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992599 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105732 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700613 4.228950 32 H 6.612737 7.826901 9.881930 10.034135 11.375500 33 H 4.665158 5.296365 6.648703 7.244072 8.689835 34 H 3.878485 4.604070 6.256843 6.591456 7.960657 35 H 6.018265 7.072421 9.157802 8.893063 9.919562 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220096 4.855477 2.719778 2.747601 2.166067 39 H 8.167299 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468348 3.764030 4.059997 2.665938 2.147173 42 H 2.705602 3.908824 6.128619 5.933259 7.124241 43 H 2.775240 3.500326 5.244162 5.409431 6.721830 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515976 13.763670 13.980689 12.974859 11.647494 33 H 9.546081 10.897195 11.455158 10.758741 9.388926 34 H 8.977074 10.256205 10.628422 9.791768 8.445403 35 H 11.173478 12.192744 12.096108 10.952438 9.811942 36 H 6.257390 7.325872 7.312101 6.215280 4.918283 37 H 2.893350 4.226968 5.274261 5.306352 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326684 9.474879 9.586127 8.565917 7.281302 43 H 7.730555 8.979860 9.340413 8.529143 7.205116 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874025 4.162546 0.000000 34 H 12.014912 5.202388 3.817954 0.000000 35 H 13.299288 6.172358 7.344519 4.269943 0.000000 36 H 8.627977 6.802859 5.447696 4.514532 5.834169 37 H 6.607023 10.723585 7.262113 7.003741 10.079392 38 H 4.580430 12.518267 9.275821 8.898433 11.461930 39 H 2.671523 14.650881 11.616933 11.075319 13.164880 40 H 2.675272 13.314471 11.386611 10.302988 11.063766 41 H 4.599810 10.895489 8.955323 7.883893 8.943176 42 H 10.907912 4.578361 3.837987 4.515002 6.150702 43 H 10.714262 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615621 2.225216 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535669 6.330946 4.959228 4.302660 0.000000 41 H 4.103703 4.794075 4.299278 4.958843 2.482748 42 H 2.689560 7.105179 8.497592 10.407565 8.903020 43 H 3.324282 6.077514 7.689508 9.801648 9.061018 41 42 43 41 H 0.000000 42 H 6.540968 0.000000 43 H 6.690965 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158155 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210106130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000028 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2309. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2785 81. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000000031 -0.000000063 2 9 -0.000000658 -0.000000078 0.000000315 3 9 -0.000000475 0.000000156 -0.000000002 4 8 -0.000000080 0.000000119 -0.000000118 5 1 -0.000000066 0.000000003 0.000000003 6 7 -0.000000517 0.000000445 -0.000000443 7 7 -0.000000603 0.000000360 -0.000000321 8 7 -0.000000397 0.000000363 -0.000000324 9 7 0.000000225 -0.000000038 -0.000000011 10 7 0.000000977 -0.000000471 0.000000324 11 6 -0.000000660 0.000000438 -0.000000383 12 6 -0.000000341 0.000000389 -0.000000385 13 6 -0.000000284 0.000000265 -0.000000290 14 6 -0.000000142 0.000000160 -0.000000124 15 6 -0.000000417 0.000000022 0.000000035 16 6 -0.000000429 0.000000027 0.000000125 17 6 -0.000000605 0.000000015 0.000000226 18 6 -0.000000739 -0.000000007 0.000000311 19 6 -0.000000770 -0.000000049 0.000000116 20 6 -0.000000581 0.000000059 0.000000047 21 6 -0.000000078 0.000000063 -0.000000100 22 6 0.000000111 -0.000000024 0.000000030 23 6 0.000000508 -0.000000131 -0.000000013 24 6 0.000000429 -0.000000163 0.000000068 25 6 0.000000536 -0.000000201 0.000000115 26 6 0.000000759 -0.000000265 0.000000109 27 6 0.000000858 -0.000000314 0.000000164 28 6 0.000000763 -0.000000341 0.000000241 29 6 0.000000560 -0.000000288 0.000000244 30 6 0.000000451 -0.000000216 0.000000157 31 6 0.000000887 -0.000000418 0.000000266 32 1 -0.000000833 0.000000483 -0.000000386 33 1 -0.000000188 0.000000341 -0.000000391 34 1 -0.000000347 0.000000020 0.000000088 35 1 -0.000000864 -0.000000109 0.000000404 36 1 -0.000000164 0.000000056 -0.000000011 37 1 0.000000664 -0.000000149 -0.000000006 38 1 0.000000838 -0.000000236 0.000000050 39 1 0.000001037 -0.000000356 0.000000151 40 1 0.000000476 -0.000000308 0.000000270 41 1 0.000000283 -0.000000184 0.000000163 42 1 -0.000000339 0.000000287 -0.000000287 43 1 -0.000000103 0.000000312 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000018 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 3.46D-11 DEPred=-1.86D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00070 0.00347 0.00470 0.00482 0.00936 Eigenvalues --- 0.01238 0.01498 0.01532 0.01709 0.01786 Eigenvalues --- 0.01817 0.01860 0.01969 0.02016 0.02052 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02176 0.02200 0.02207 0.02222 Eigenvalues --- 0.02287 0.02293 0.02411 0.02481 0.02500 Eigenvalues --- 0.02553 0.03555 0.04644 0.04867 0.05356 Eigenvalues --- 0.05607 0.06166 0.06390 0.07282 0.07489 Eigenvalues --- 0.07916 0.08176 0.09474 0.12729 0.12947 Eigenvalues --- 0.15557 0.15651 0.15828 0.15977 0.15991 Eigenvalues --- 0.16001 0.16007 0.16008 0.16012 0.16117 Eigenvalues --- 0.16352 0.16723 0.19128 0.20696 0.22035 Eigenvalues --- 0.22602 0.22934 0.23249 0.23593 0.23815 Eigenvalues --- 0.23958 0.24412 0.24568 0.24861 0.24915 Eigenvalues --- 0.25053 0.25154 0.25255 0.25851 0.26412 Eigenvalues --- 0.27054 0.28289 0.32035 0.33382 0.34068 Eigenvalues --- 0.34359 0.34609 0.34951 0.35214 0.35316 Eigenvalues --- 0.35358 0.35380 0.35457 0.35534 0.35685 Eigenvalues --- 0.35849 0.35931 0.36400 0.36555 0.39450 Eigenvalues --- 0.39807 0.40513 0.40995 0.41716 0.42356 Eigenvalues --- 0.43404 0.43650 0.44554 0.45343 0.45513 Eigenvalues --- 0.46200 0.46552 0.46629 0.47138 0.48808 Eigenvalues --- 0.49191 0.50935 0.51537 0.52129 0.52184 Eigenvalues --- 0.53642 0.54247 0.54721 0.55950 0.56765 Eigenvalues --- 0.59988 0.65958 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.74907408D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.04290982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 -0.00000 0.00000 -0.00000 -0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 -0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 -0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 -0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10894 -0.00000 0.00000 -0.00000 -0.00000 0.10893 D46 -3.01886 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D47 -1.94750 -0.00000 0.00000 -0.00001 -0.00001 -1.94750 D48 1.20789 -0.00000 0.00000 -0.00000 -0.00000 1.20789 D49 2.23457 -0.00000 0.00000 -0.00001 -0.00001 2.23457 D50 -0.89322 -0.00000 0.00000 -0.00000 -0.00000 -0.89322 D51 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10489 D52 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D53 -0.02426 -0.00000 0.00000 -0.00000 -0.00000 -0.02426 D54 3.04301 0.00000 0.00000 -0.00000 -0.00000 3.04301 D55 0.06305 0.00000 0.00000 0.00000 0.00000 0.06305 D56 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D57 -3.01657 0.00000 0.00000 0.00000 0.00000 -3.01657 D58 0.07856 0.00000 0.00000 0.00000 0.00000 0.07856 D59 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D60 -0.06450 -0.00000 0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 -0.00000 0.00000 0.00000 0.00000 0.07407 D62 -3.13456 -0.00000 0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12175 0.00000 0.00000 -0.00001 -0.00001 -3.12176 D78 0.00755 -0.00000 0.00000 -0.00001 -0.00001 0.00754 D79 -3.05862 -0.00000 0.00000 -0.00008 -0.00008 -3.05870 D80 0.08226 -0.00000 0.00000 -0.00008 -0.00008 0.08218 D81 0.09586 -0.00000 0.00000 -0.00008 -0.00008 0.09578 D82 -3.04645 -0.00000 0.00000 -0.00008 -0.00008 -3.04654 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00001 0.00001 3.13264 D94 -0.00623 0.00000 0.00000 0.00001 0.00001 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.032278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184438 5.341901 7.723889 2 9 0 -0.328877 7.423282 1.449471 3 9 0 2.957702 10.173410 4.813209 4 8 0 2.719065 5.928616 5.038506 5 1 0 1.768685 5.754289 5.013083 6 7 0 5.161031 6.085114 1.612894 7 7 0 4.922066 8.146537 2.519086 8 7 0 4.749612 7.189722 3.458748 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102147 9.172085 15.948277 11 6 0 5.165705 7.432962 1.435016 12 6 0 4.891463 5.970691 2.898519 13 6 0 4.419330 7.539645 4.816293 14 6 0 2.921004 7.321134 5.138649 15 6 0 2.018439 8.108156 4.122804 16 6 0 1.206826 7.407810 3.224552 17 6 0 0.446488 8.112690 2.301814 18 6 0 0.412205 9.511238 2.296260 19 6 0 1.251829 10.166424 3.164303 20 6 0 2.058516 9.501073 4.040546 21 6 0 2.569987 7.837820 6.475867 22 6 0 2.206131 7.113952 7.600576 23 6 0 1.742514 5.489932 9.354479 24 6 0 1.633564 6.829452 9.735287 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090012 6.428868 12.153193 27 6 0 0.738473 6.903635 13.406867 28 6 0 0.555681 8.279164 13.604819 29 6 0 0.730496 9.168737 12.535518 30 6 0 1.081625 8.683772 11.286021 31 6 0 0.192912 8.772495 14.897274 32 1 0 5.360164 7.903633 0.480964 33 1 0 4.789290 5.054073 3.461048 34 1 0 1.200438 6.325460 3.177420 35 1 0 -0.315459 10.020233 1.666420 36 1 0 2.582192 8.914536 6.607938 37 1 0 1.573574 4.608204 9.957103 38 1 0 1.234886 5.361440 12.023369 39 1 0 0.606457 6.217296 14.236236 40 1 0 0.589324 10.232917 12.691122 41 1 0 1.219084 9.363429 10.452500 42 1 0 4.679699 8.586982 4.956607 43 1 0 5.002340 6.920866 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940156 4.257462 0.000000 5 H 2.773334 4.459219 4.580649 0.966570 0.000000 6 N 6.837889 5.653007 5.640110 4.209811 4.814431 7 N 6.515409 5.407363 3.637298 4.014955 4.678320 8 N 5.309047 5.466515 3.734689 2.865160 3.655454 9 N 2.602349 7.637746 4.768173 4.205247 4.224030 10 N 9.356246 14.605652 11.591163 11.726143 11.608610 11 C 7.267076 5.494610 4.878270 4.608063 5.211549 12 C 5.568442 5.609074 5.006827 3.049693 3.777558 13 C 4.275387 5.821898 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347239 3.638398 2.786631 2.499733 17 C 6.332190 1.342744 4.106077 4.174238 3.829000 18 C 7.069889 2.371879 3.640475 5.067217 4.830717 19 C 6.703402 3.600570 2.372539 4.860497 4.811659 20 C 5.557120 4.090297 1.362931 3.767585 3.881781 21 C 2.817058 5.817208 2.893050 2.394429 2.668881 22 C 1.776468 6.660183 4.206490 2.869202 2.955531 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844941 25 C 3.995035 9.758848 7.092427 6.362737 6.280250 26 C 4.690203 10.843052 8.448978 7.315931 7.203946 27 C 6.068449 12.016180 9.458719 8.654644 8.534515 28 C 6.772422 12.217506 9.308613 9.142594 9.036830 29 C 6.317467 11.272502 8.099621 8.405830 8.326063 30 C 5.007303 10.016789 6.901882 7.021648 6.957275 31 C 8.197110 13.525385 10.549644 10.567138 10.454180 32 H 8.313102 5.790849 5.449042 5.625593 6.169158 33 H 5.003990 5.987923 5.602737 2.745730 3.467444 34 H 4.754579 2.555352 4.535472 2.434615 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808794 36 H 3.763944 6.108023 2.224146 3.376029 3.632151 37 H 2.428727 9.160993 7.703699 5.219985 5.078870 38 H 4.403131 10.885948 8.837961 7.163295 7.041547 39 H 6.757737 12.877523 10.486784 9.441646 9.307615 40 H 7.151212 11.623763 8.226438 9.034674 8.966677 41 H 4.954787 9.338891 5.956548 6.584771 6.550971 42 H 4.941125 6.224149 2.345761 3.304194 4.062184 43 H 3.919472 6.716570 3.903406 2.532677 3.472504 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579912 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686282 12.125580 14 C 4.356194 3.398184 2.486594 3.781270 11.376006 15 C 4.502025 3.317293 2.956991 4.649814 12.061122 16 C 4.470202 3.853104 3.557210 5.578961 12.911981 17 C 5.178088 4.480977 4.550521 6.622342 13.698513 18 C 5.895478 4.717087 5.055088 6.863036 13.665912 19 C 5.860531 4.238737 4.602384 6.137009 12.893873 20 C 5.214200 3.514190 3.594835 5.044137 12.106641 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483669 7.993103 6.833123 2.306966 7.774266 24 C 8.886526 8.038813 7.016730 1.344024 6.863080 25 C 10.307781 9.344276 8.378400 2.437870 5.391419 26 C 11.304392 10.509569 9.463876 3.719526 4.832095 27 C 12.622472 11.729920 10.730152 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061391 2.592652 29 C 12.183681 10.906101 10.122131 4.213286 3.512867 30 C 10.814988 9.586279 8.772259 2.828214 4.834915 31 C 14.435338 13.265604 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265186 4.195265 3.663704 5.786940 13.148946 35 H 6.743884 5.627561 6.072823 7.771356 14.308609 36 H 6.293370 4.773211 4.194055 2.556602 9.721828 37 H 9.202008 8.891361 7.679849 3.344098 7.715647 38 H 11.149723 10.568039 9.436559 4.079269 5.631481 39 H 13.420521 12.634795 11.587303 5.824593 3.487690 40 H 12.681953 11.251487 10.573825 4.850747 3.494646 41 H 10.218852 8.839228 8.130326 2.460144 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001050 43 H 3.982867 3.227622 2.078127 4.573022 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193491 3.784427 2.562890 1.570340 0.000000 16 C 4.344628 3.968395 3.587646 2.570931 1.398591 17 C 4.846068 4.970112 4.736502 3.846742 2.405630 18 C 5.258967 5.741248 5.127845 4.378333 2.808004 19 C 5.077467 5.560733 4.434197 3.844459 2.396431 20 C 4.551977 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655409 2.502632 1.475916 2.431912 22 C 6.846529 5.534201 3.582136 2.571974 3.621956 23 C 8.843726 7.199057 5.653477 4.745035 5.856762 24 C 9.040727 7.621861 5.697488 4.798784 5.769158 25 C 10.401989 9.046222 7.014428 6.164965 7.040205 26 C 11.510812 10.015485 8.133160 7.304279 8.256461 27 C 12.775201 11.337684 9.367560 8.561610 9.448969 28 C 13.041183 11.779342 9.628752 8.842432 9.595703 29 C 12.079119 10.973280 8.709068 7.932567 8.576560 30 C 10.737156 9.603429 7.369307 6.559746 7.247112 31 C 14.413723 13.186986 11.000396 10.236195 10.948201 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382958 4.176477 34 H 4.470557 3.718509 3.810697 2.792514 2.177356 35 H 6.065532 6.710357 6.204292 5.460421 3.890622 36 H 5.968980 5.268657 2.911253 2.193749 2.672819 37 H 9.669986 7.917599 6.566552 5.691490 6.818110 38 H 11.482846 9.849093 8.174791 7.354098 8.401032 39 H 13.643160 12.122949 10.248021 9.452072 10.385112 40 H 12.469280 11.513907 9.161638 8.423483 8.942766 41 H 10.030829 9.058679 6.733097 5.941760 6.502287 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468893 4.288817 23 C 6.445248 7.635354 8.231590 7.773585 6.665358 24 C 6.550289 7.636254 8.001426 7.379630 6.304619 25 C 7.853035 8.849478 9.092334 8.412442 7.412321 26 C 8.982907 10.014942 10.349858 9.736306 8.728774 27 C 10.205542 11.174492 11.417164 10.761944 9.809035 28 C 10.437106 11.304758 11.376383 10.632532 9.758426 29 C 9.487984 10.291967 10.249928 9.438582 8.604570 30 C 8.162784 9.024716 9.052548 8.257695 7.356575 31 C 11.795882 12.615279 12.624555 11.862839 11.039920 32 H 5.002333 5.244370 5.510172 5.403606 5.111099 33 H 4.293025 5.436809 6.354677 6.223972 5.250596 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950843 4.873079 4.863689 3.898168 2.685101 37 H 7.300654 8.494422 9.169353 8.782908 7.692918 38 H 9.033693 10.134080 10.607275 10.078254 9.029972 39 H 11.092112 12.085054 12.387527 11.772842 10.809429 40 H 9.898409 10.604409 10.421390 9.550059 8.804918 41 H 7.487846 8.282206 8.197387 7.332373 6.468133 42 H 4.056021 5.019258 5.113042 4.178192 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033863 4.737234 3.023271 2.510416 1.401608 27 C 7.229516 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471046 5.545565 4.967574 3.758866 2.422688 30 C 5.105726 4.160692 3.790547 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665157 5.296367 6.648710 7.244078 8.689840 34 H 3.878485 4.604068 6.256837 6.591451 7.960652 35 H 6.018264 7.072417 9.157791 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220107 4.855483 2.719774 2.747603 2.166068 39 H 8.167305 6.884398 5.064705 4.657061 3.406995 40 H 6.949023 6.185117 5.912609 4.627199 3.407022 41 H 4.468336 3.764024 4.060001 2.665937 2.147173 42 H 2.705602 3.908827 6.128625 5.933265 7.124246 43 H 2.775241 3.500331 5.244174 5.409441 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515993 13.763684 13.980689 12.974844 11.647480 33 H 9.546105 10.897216 11.455163 10.758730 9.388914 34 H 8.977048 10.256182 10.628420 9.791785 8.445422 35 H 11.173435 12.192704 12.096097 10.952458 9.811966 36 H 6.257396 7.325875 7.312098 6.215271 4.918273 37 H 2.893348 4.226969 5.274266 5.306360 4.314892 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326714 9.474904 9.586127 8.565893 7.281276 43 H 7.730595 8.979894 9.340418 8.529120 7.205090 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014910 5.202388 3.817948 0.000000 35 H 13.299278 6.172358 7.344515 4.269943 0.000000 36 H 8.627973 6.802858 5.447695 4.514533 5.834171 37 H 6.607029 10.723589 7.262119 7.003735 10.079381 38 H 4.580430 12.518298 9.275862 8.898389 11.461863 39 H 2.671523 14.650904 11.616964 11.075284 13.164821 40 H 2.675272 13.314445 11.386590 10.303019 11.063811 41 H 4.599810 10.895462 8.955296 7.883932 8.943233 42 H 10.907912 4.578360 3.837988 4.515002 6.150702 43 H 10.714266 5.130622 2.775492 4.496805 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615634 2.225203 0.000000 39 H 8.328839 4.672844 2.454423 0.000000 40 H 6.535655 6.330956 4.959227 4.302660 0.000000 41 H 4.103684 4.794084 4.299278 4.958842 2.482748 42 H 2.689558 7.105185 8.497646 10.407604 8.902977 43 H 3.324281 6.077523 7.689578 9.801700 9.060974 41 42 43 41 H 0.000000 42 H 6.540915 0.000000 43 H 6.690908 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211337963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000069 -0.000041 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2630 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3339 227. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000000081 -0.000000067 2 9 -0.000000627 -0.000000056 0.000000338 3 9 -0.000000407 0.000000200 0.000000039 4 8 -0.000000188 -0.000000002 -0.000000108 5 1 0.000000058 0.000000038 0.000000009 6 7 -0.000000511 0.000000415 -0.000000358 7 7 -0.000000668 0.000000369 -0.000000392 8 7 -0.000000380 0.000000335 -0.000000243 9 7 0.000000231 -0.000000115 0.000000026 10 7 0.000000969 -0.000000468 0.000000348 11 6 -0.000000617 0.000000509 -0.000000397 12 6 -0.000000373 0.000000332 -0.000000461 13 6 -0.000000242 0.000000235 -0.000000279 14 6 -0.000000103 0.000000242 -0.000000142 15 6 -0.000000372 0.000000026 0.000000098 16 6 -0.000000492 0.000000024 0.000000064 17 6 -0.000000671 -0.000000095 0.000000186 18 6 -0.000000752 -0.000000034 0.000000258 19 6 -0.000000678 0.000000075 0.000000187 20 6 -0.000000699 0.000000021 -0.000000002 21 6 -0.000000098 -0.000000013 -0.000000061 22 6 0.000000104 0.000000079 0.000000019 23 6 0.000000500 -0.000000075 0.000000029 24 6 0.000000390 -0.000000156 0.000000003 25 6 0.000000561 -0.000000236 0.000000129 26 6 0.000000766 -0.000000261 0.000000065 27 6 0.000000902 -0.000000378 0.000000167 28 6 0.000000764 -0.000000348 0.000000238 29 6 0.000000541 -0.000000251 0.000000158 30 6 0.000000453 -0.000000222 0.000000161 31 6 0.000000875 -0.000000398 0.000000298 32 1 -0.000000832 0.000000487 -0.000000380 33 1 -0.000000194 0.000000364 -0.000000391 34 1 -0.000000340 0.000000037 0.000000095 35 1 -0.000000887 -0.000000100 0.000000392 36 1 -0.000000148 0.000000067 -0.000000030 37 1 0.000000669 -0.000000114 -0.000000029 38 1 0.000000856 -0.000000201 0.000000066 39 1 0.000001046 -0.000000348 0.000000156 40 1 0.000000463 -0.000000315 0.000000275 41 1 0.000000258 -0.000000198 0.000000177 42 1 -0.000000327 0.000000289 -0.000000275 43 1 -0.000000129 0.000000324 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001046 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000024 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= -9.73D-11 DEPred=-1.03D-11 R= 9.43D+00 Trust test= 9.43D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00356 0.00467 0.00484 0.00927 Eigenvalues --- 0.01235 0.01499 0.01533 0.01709 0.01786 Eigenvalues --- 0.01816 0.01871 0.01955 0.02016 0.02058 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02232 Eigenvalues --- 0.02287 0.02293 0.02412 0.02481 0.02500 Eigenvalues --- 0.02552 0.03560 0.04643 0.04870 0.05362 Eigenvalues --- 0.05602 0.06185 0.06386 0.07287 0.07492 Eigenvalues --- 0.07928 0.08174 0.09469 0.12719 0.12966 Eigenvalues --- 0.15559 0.15652 0.15812 0.15975 0.15992 Eigenvalues --- 0.16001 0.16007 0.16008 0.16012 0.16117 Eigenvalues --- 0.16345 0.16759 0.19139 0.20712 0.22034 Eigenvalues --- 0.22611 0.22926 0.23235 0.23592 0.23808 Eigenvalues --- 0.23958 0.24416 0.24571 0.24848 0.24916 Eigenvalues --- 0.25053 0.25160 0.25261 0.25851 0.26387 Eigenvalues --- 0.27040 0.28298 0.32051 0.33391 0.34034 Eigenvalues --- 0.34354 0.34612 0.34953 0.35215 0.35318 Eigenvalues --- 0.35358 0.35378 0.35457 0.35534 0.35681 Eigenvalues --- 0.35852 0.35934 0.36357 0.36578 0.39435 Eigenvalues --- 0.39887 0.40463 0.40968 0.41716 0.42357 Eigenvalues --- 0.43400 0.43642 0.44542 0.45337 0.45518 Eigenvalues --- 0.46191 0.46553 0.46629 0.47134 0.48807 Eigenvalues --- 0.49182 0.50951 0.51529 0.52142 0.52225 Eigenvalues --- 0.53643 0.54242 0.54647 0.55893 0.56743 Eigenvalues --- 0.59975 0.65883 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.37304620D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.85955763D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 -0.00000 0.00000 -0.00000 -0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08354 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D9 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 3.13543 0.00000 0.00000 -0.00000 -0.00000 3.13543 D12 -0.00382 -0.00000 0.00000 -0.00000 -0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 -0.00000 -0.00000 -3.11109 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D16 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D17 -3.13466 0.00000 0.00000 0.00000 0.00000 -3.13466 D18 3.10942 0.00000 0.00000 0.00000 0.00000 3.10942 D19 -0.03123 0.00000 0.00000 0.00000 0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 -0.00000 -0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 -0.00000 -0.00000 -0.32631 D22 -2.40323 -0.00000 0.00000 -0.00000 -0.00000 -2.40324 D23 -1.31117 0.00000 0.00000 -0.00000 -0.00000 -1.31118 D24 2.85712 -0.00000 0.00000 -0.00000 -0.00000 2.85712 D25 0.78019 -0.00000 0.00000 -0.00000 -0.00000 0.78019 D26 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 0.00000 0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 0.00000 0.00000 -2.18811 D44 1.01624 0.00000 0.00000 0.00000 0.00000 1.01624 D45 0.10893 0.00000 0.00000 0.00000 0.00000 0.10893 D46 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01886 D47 -1.94750 0.00000 0.00000 0.00000 0.00000 -1.94750 D48 1.20789 0.00000 0.00000 0.00000 0.00000 1.20789 D49 2.23457 0.00000 0.00000 0.00000 0.00000 2.23457 D50 -0.89322 0.00000 0.00000 0.00000 0.00000 -0.89322 D51 -3.10489 0.00000 0.00000 0.00000 0.00000 -3.10488 D52 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D53 -0.02426 0.00000 0.00000 0.00000 0.00000 -0.02426 D54 3.04301 0.00000 0.00000 0.00000 0.00000 3.04301 D55 0.06305 0.00000 0.00000 0.00000 0.00000 0.06305 D56 -3.12500 -0.00000 0.00000 -0.00000 -0.00000 -3.12500 D57 -3.01657 0.00000 0.00000 0.00000 0.00000 -3.01657 D58 0.07856 -0.00000 0.00000 -0.00000 -0.00000 0.07856 D59 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 0.00000 0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D62 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D63 -3.11214 0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05870 0.00000 0.00000 0.00006 0.00006 -3.05864 D80 0.08218 0.00000 0.00000 0.00006 0.00006 0.08224 D81 0.09578 0.00000 0.00000 0.00006 0.00006 0.09584 D82 -3.04654 0.00000 0.00000 0.00006 0.00006 -3.04648 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01073 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.703215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184424 5.341901 7.723886 2 9 0 -0.328877 7.423314 1.449469 3 9 0 2.957724 10.173408 4.813212 4 8 0 2.719051 5.928616 5.038503 5 1 0 1.768670 5.754296 5.013080 6 7 0 5.161026 6.085098 1.612895 7 7 0 4.922071 8.146522 2.519089 8 7 0 4.749610 7.189706 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172081 15.948278 11 6 0 5.165708 7.432946 1.435019 12 6 0 4.891454 5.970675 2.898520 13 6 0 4.419329 7.539630 4.816294 14 6 0 2.921001 7.321132 5.138648 15 6 0 2.018444 8.108163 4.122803 16 6 0 1.206824 7.407826 3.224550 17 6 0 0.446493 8.112714 2.301813 18 6 0 0.412223 9.511262 2.296261 19 6 0 1.251852 10.166439 3.164305 20 6 0 2.058532 9.501081 4.040548 21 6 0 2.569986 7.837819 6.475866 22 6 0 2.206125 7.113952 7.600574 23 6 0 1.742503 5.489932 9.354477 24 6 0 1.633561 6.829453 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090076 6.428874 12.153208 27 6 0 0.738537 6.903640 13.406882 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730431 9.168730 12.535503 30 6 0 1.081561 8.683766 11.286006 31 6 0 0.192910 8.772492 14.897275 32 1 0 5.360171 7.903616 0.480966 33 1 0 4.789276 5.054058 3.461048 34 1 0 1.200427 6.325476 3.177417 35 1 0 -0.315437 10.020264 1.666422 36 1 0 2.582199 8.914535 6.607939 37 1 0 1.573553 4.608206 9.957100 38 1 0 1.235007 5.361452 12.023395 39 1 0 0.606573 6.217305 14.236263 40 1 0 0.589208 10.232905 12.691096 41 1 0 1.218972 9.363419 10.452474 42 1 0 4.679707 8.586965 4.956610 43 1 0 5.002333 6.920846 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072289 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800240 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653014 5.640111 4.209812 4.814433 7 N 6.515406 5.407363 3.637297 4.014953 4.678319 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224029 10 N 9.356245 14.605651 11.591168 11.726143 11.608608 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609079 5.006828 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046560 2.347239 3.638398 2.786632 2.499734 17 C 6.332194 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703405 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660183 4.206490 2.869203 2.955530 23 C 1.695887 8.397483 6.635871 4.446765 4.349517 24 C 2.561639 8.535725 6.096085 4.904036 4.844941 25 C 3.995035 9.758851 7.092428 6.362737 6.280250 26 C 4.690203 10.843079 8.448975 7.315931 7.203955 27 C 6.068448 12.016204 9.458717 8.654645 8.534522 28 C 6.772421 12.217506 9.308616 9.142593 9.036829 29 C 6.317466 11.272478 8.099629 8.405829 8.326052 30 C 5.007302 10.016763 6.901890 7.021647 6.957264 31 C 8.197109 13.525384 10.549648 10.567138 10.454178 32 H 8.313100 5.790851 5.449042 5.625591 6.169158 33 H 5.003987 5.987931 5.602739 2.745732 3.467448 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108020 2.224146 3.376028 3.632150 37 H 2.428728 9.160997 7.703700 5.219985 5.078871 38 H 4.403131 10.885997 8.837953 7.163294 7.041566 39 H 6.757736 12.877563 10.486779 9.441647 9.307628 40 H 7.151211 11.623720 8.226449 9.034674 8.966661 41 H 4.954785 9.338841 5.956561 6.584770 6.550950 42 H 4.941122 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579913 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502028 3.317292 2.956992 4.649814 12.061123 16 C 4.470207 3.853103 3.557212 5.578961 12.911981 17 C 5.178093 4.480976 4.550523 6.622342 13.698513 18 C 5.895482 4.717086 5.055089 6.863037 13.665913 19 C 5.860535 4.238736 4.602385 6.137010 12.893875 20 C 5.214202 3.514190 3.594836 5.044138 12.106643 21 C 5.782215 4.613425 3.778069 2.382247 9.932127 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993100 6.833120 2.306966 7.774264 24 C 8.886524 8.038811 7.016727 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304380 10.509555 9.463861 3.719524 4.832095 27 C 12.622461 11.729908 10.730139 4.859847 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183691 10.906114 10.122144 4.213289 3.512867 30 C 10.814998 9.586292 8.772272 2.828217 4.834915 31 C 14.435339 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265191 4.195264 3.663706 5.786940 13.148944 35 H 6.743889 5.627561 6.072824 7.771357 14.308610 36 H 6.293371 4.773211 4.194055 2.556602 9.721831 37 H 9.202007 8.891359 7.679847 3.344098 7.715643 38 H 11.149700 10.568013 9.436531 4.079265 5.631481 39 H 13.420504 12.634776 11.587283 5.824591 3.487690 40 H 12.681970 11.251508 10.573847 4.850750 3.494646 41 H 10.218871 8.839253 8.130352 2.460149 5.655602 42 H 4.203741 2.488824 2.049587 4.795627 12.001053 43 H 3.982866 3.227623 2.078127 4.573020 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968400 3.587647 2.570931 1.398591 17 C 4.846070 4.970117 4.736503 3.846742 2.405630 18 C 5.258969 5.741253 5.127845 4.378333 2.808005 19 C 5.077469 5.560736 4.434198 3.844459 2.396432 20 C 4.551979 4.668344 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843723 7.199054 5.653473 4.745035 5.856763 24 C 9.040725 7.621859 5.697486 4.798784 5.769159 25 C 10.401987 9.046221 7.014426 6.164965 7.040206 26 C 11.510800 10.015471 8.133143 7.304276 8.256468 27 C 12.775191 11.337672 9.367546 8.561608 9.448976 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079130 10.973290 8.709083 7.932570 8.576555 30 C 10.737167 9.603440 7.369323 6.559750 7.247106 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176480 34 H 4.470559 3.718514 3.810698 2.792514 2.177356 35 H 6.065534 6.710362 6.204293 5.460421 3.890622 36 H 5.968980 5.268658 2.911254 2.193748 2.672817 37 H 9.669985 7.917597 6.566550 5.691490 6.818111 38 H 11.482823 9.849066 8.174759 7.354091 8.401044 39 H 13.643143 12.122930 10.247998 9.452068 10.385123 40 H 12.469299 11.513925 9.161663 8.423488 8.942756 41 H 10.030850 9.058701 6.733128 5.941766 6.502273 42 H 3.737588 3.335498 1.088299 2.174516 2.829631 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445251 7.635358 8.231594 7.773589 6.665360 24 C 6.550290 7.636256 8.001429 7.379632 6.304620 25 C 7.853036 8.849480 9.092337 8.412445 7.412323 26 C 8.982923 10.014964 10.349879 9.736320 8.728780 27 C 10.205556 11.174511 11.417183 10.761957 9.809041 28 C 10.437106 11.304759 11.376385 10.632535 9.758428 29 C 9.487970 10.291948 10.249911 9.438573 8.604566 30 C 8.162768 9.024696 9.052529 8.257684 7.356571 31 C 11.795882 12.615279 12.624557 11.862842 11.039923 32 H 5.002334 5.244371 5.510173 5.403607 5.111099 33 H 4.293031 5.436815 6.354682 6.223976 5.250600 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300657 8.494425 9.169357 8.782910 7.692920 38 H 9.033721 10.134119 10.607311 10.078277 9.029981 39 H 11.092135 12.085085 12.387557 11.772862 10.809438 40 H 9.898385 10.604376 10.421358 9.550040 8.804911 41 H 7.487815 8.282165 8.197348 7.332348 6.468122 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737232 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471050 5.545567 4.967572 3.758866 2.422688 30 C 5.105730 4.160694 3.790544 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034136 11.375501 33 H 4.665158 5.296367 6.648707 7.244076 8.689838 34 H 3.878484 4.604068 6.256839 6.591452 7.960653 35 H 6.018263 7.072418 9.157795 8.893056 9.919554 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220099 4.855479 2.719777 2.747602 2.166067 39 H 8.167301 6.884396 5.064706 4.657061 3.406995 40 H 6.949029 6.185120 5.912606 4.627199 3.407022 41 H 4.468345 3.764028 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933262 7.124244 43 H 2.775240 3.500329 5.244168 5.409436 6.721835 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515982 13.763675 13.980689 12.974855 11.647490 33 H 9.546090 10.897203 11.455161 10.758740 9.388924 34 H 8.977064 10.256196 10.628419 9.791770 8.445405 35 H 11.173461 12.192728 12.096099 10.952437 9.811943 36 H 6.257391 7.325873 7.312100 6.215278 4.918280 37 H 2.893350 4.226968 5.274262 5.306354 4.314886 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326693 9.474887 9.586128 8.565912 7.281296 43 H 7.730569 8.979872 9.340416 8.529139 7.205111 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014909 5.202389 3.817955 0.000000 35 H 13.299279 6.172360 7.344520 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607025 10.723587 7.262117 7.003737 10.079385 38 H 4.580430 12.518276 9.275835 8.898419 11.461907 39 H 2.671523 14.650888 11.616944 11.075307 13.164858 40 H 2.675272 13.314464 11.386607 10.302994 11.063772 41 H 4.599810 10.895482 8.955317 7.883901 8.943186 42 H 10.907914 4.578361 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615625 2.225212 0.000000 39 H 8.328834 4.672845 2.454424 0.000000 40 H 6.535665 6.330949 4.959228 4.302660 0.000000 41 H 4.103698 4.794077 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497608 10.407577 8.903009 43 H 3.324282 6.077519 7.689530 9.801665 9.061008 41 42 43 41 H 0.000000 42 H 6.540955 0.000000 43 H 6.690951 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210252481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000050 0.000029 -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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3339 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 817. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2603 1773. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000309 -0.000000005 -0.000000046 2 9 -0.000000677 -0.000000099 0.000000289 3 9 -0.000000545 0.000000105 -0.000000045 4 8 -0.000000068 0.000000124 -0.000000121 5 1 -0.000000070 0.000000017 -0.000000001 6 7 -0.000000519 0.000000435 -0.000000423 7 7 -0.000000590 0.000000408 -0.000000318 8 7 -0.000000390 0.000000338 -0.000000360 9 7 0.000000202 -0.000000098 0.000000052 10 7 0.000000978 -0.000000468 0.000000329 11 6 -0.000000673 0.000000420 -0.000000371 12 6 -0.000000342 0.000000375 -0.000000382 13 6 -0.000000271 0.000000286 -0.000000279 14 6 -0.000000206 0.000000074 -0.000000090 15 6 -0.000000381 0.000000082 0.000000049 16 6 -0.000000434 0.000000004 0.000000112 17 6 -0.000000628 -0.000000053 0.000000225 18 6 -0.000000777 -0.000000044 0.000000258 19 6 -0.000000693 0.000000060 0.000000221 20 6 -0.000000475 0.000000088 0.000000091 21 6 -0.000000082 0.000000068 -0.000000050 22 6 0.000000128 -0.000000036 -0.000000011 23 6 0.000000510 -0.000000077 -0.000000024 24 6 0.000000447 -0.000000145 0.000000068 25 6 0.000000537 -0.000000201 0.000000089 26 6 0.000000767 -0.000000236 0.000000067 27 6 0.000000860 -0.000000337 0.000000151 28 6 0.000000776 -0.000000349 0.000000193 29 6 0.000000570 -0.000000282 0.000000218 30 6 0.000000450 -0.000000261 0.000000163 31 6 0.000000872 -0.000000404 0.000000310 32 1 -0.000000832 0.000000488 -0.000000392 33 1 -0.000000187 0.000000352 -0.000000399 34 1 -0.000000348 0.000000000 0.000000087 35 1 -0.000000899 -0.000000078 0.000000366 36 1 -0.000000166 0.000000052 -0.000000012 37 1 0.000000669 -0.000000129 -0.000000025 38 1 0.000000834 -0.000000230 0.000000056 39 1 0.000001036 -0.000000355 0.000000161 40 1 0.000000473 -0.000000310 0.000000278 41 1 0.000000280 -0.000000186 0.000000175 42 1 -0.000000342 0.000000299 -0.000000291 43 1 -0.000000105 0.000000308 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001036 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000016 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 4.41D-11 DEPred=-5.70D-12 R=-7.73D+00 Trust test=-7.73D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00067 0.00351 0.00469 0.00482 0.00930 Eigenvalues --- 0.01237 0.01498 0.01532 0.01709 0.01786 Eigenvalues --- 0.01818 0.01862 0.01968 0.02016 0.02052 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02175 0.02200 0.02207 0.02222 Eigenvalues --- 0.02287 0.02294 0.02413 0.02481 0.02500 Eigenvalues --- 0.02555 0.03556 0.04647 0.04871 0.05361 Eigenvalues --- 0.05599 0.06178 0.06382 0.07281 0.07505 Eigenvalues --- 0.07932 0.08176 0.09476 0.12725 0.12968 Eigenvalues --- 0.15560 0.15658 0.15825 0.15975 0.15992 Eigenvalues --- 0.16000 0.16006 0.16009 0.16013 0.16120 Eigenvalues --- 0.16338 0.16726 0.19137 0.20713 0.22036 Eigenvalues --- 0.22611 0.22934 0.23253 0.23591 0.23807 Eigenvalues --- 0.23959 0.24419 0.24578 0.24860 0.24915 Eigenvalues --- 0.25054 0.25164 0.25259 0.25851 0.26349 Eigenvalues --- 0.27053 0.28299 0.32062 0.33393 0.34069 Eigenvalues --- 0.34365 0.34605 0.34950 0.35216 0.35319 Eigenvalues --- 0.35358 0.35378 0.35459 0.35535 0.35677 Eigenvalues --- 0.35854 0.35936 0.36393 0.36590 0.39431 Eigenvalues --- 0.39852 0.40505 0.40963 0.41712 0.42357 Eigenvalues --- 0.43389 0.43658 0.44557 0.45345 0.45511 Eigenvalues --- 0.46190 0.46561 0.46634 0.47137 0.48799 Eigenvalues --- 0.49228 0.50968 0.51515 0.52136 0.52179 Eigenvalues --- 0.53654 0.54261 0.54584 0.55846 0.56711 Eigenvalues --- 0.59996 0.65962 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.73131430D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43430 0.56570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 0.00000 -0.00000 0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 -0.00000 -0.00000 0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 -0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 0.00000 2.53984 R15 2.19675 0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 0.00000 0.00000 -0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 0.00000 2.64946 R38 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R42 2.64919 0.00000 -0.00000 0.00000 -0.00000 2.64919 R43 2.70265 0.00000 -0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 0.00000 1.89722 A3 1.78678 -0.00000 -0.00000 0.00000 -0.00000 1.78678 A4 1.78407 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0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.503690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449473 3 9 0 2.957713 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038504 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161030 6.085107 1.612894 7 7 0 4.922068 8.146530 2.519086 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948277 11 6 0 5.165706 7.432955 1.435017 12 6 0 4.891460 5.970684 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206825 7.407818 3.224552 17 6 0 0.446489 8.112701 2.301815 18 6 0 0.412212 9.511249 2.296262 19 6 0 1.251839 10.166431 3.164305 20 6 0 2.058523 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730467 9.168734 12.535511 30 6 0 1.081597 8.683769 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360166 7.903626 0.480964 33 1 0 4.789286 5.054066 3.461048 34 1 0 1.200432 6.325467 3.177420 35 1 0 -0.315451 10.020247 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234939 5.361445 12.023380 39 1 0 0.606507 6.217300 14.236247 40 1 0 0.589273 10.232912 12.691110 41 1 0 1.219035 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653013 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678319 8 N 5.309046 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224029 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267075 5.494612 4.878269 4.608062 5.211549 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046558 2.347239 3.638398 2.786632 2.499733 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843061 8.448977 7.315931 7.203949 27 C 6.068448 12.016188 9.458718 8.654644 8.534518 28 C 6.772422 12.217503 9.308614 9.142594 9.036829 29 C 6.317467 11.272489 8.099625 8.405829 8.326058 30 C 5.007302 10.016775 6.901886 7.021647 6.957269 31 C 8.197109 13.525382 10.549646 10.567138 10.454178 32 H 8.313101 5.790851 5.449041 5.625592 6.169158 33 H 5.003989 5.987929 5.602738 2.745732 3.467447 34 H 4.754579 2.555353 4.535472 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703699 5.219985 5.078870 38 H 4.403131 10.885967 8.837958 7.163295 7.041555 39 H 6.757737 12.877538 10.486782 9.441646 9.307620 40 H 7.151212 11.623741 8.226443 9.034674 8.966670 41 H 4.954786 9.338866 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550523 6.622341 13.698511 18 C 5.895482 4.717086 5.055089 6.863035 13.665910 19 C 5.860534 4.238736 4.602385 6.137009 12.893872 20 C 5.214202 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613425 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304387 10.509563 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730146 4.859848 3.508743 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122137 4.213287 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029080 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627561 6.072824 7.771354 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149713 10.568028 9.436547 4.079267 5.631481 39 H 13.420514 12.634787 11.587295 5.824593 3.487690 40 H 12.681961 11.251496 10.573835 4.850748 3.494647 41 H 10.218861 8.839239 8.130338 2.460146 5.655602 42 H 4.203741 2.488824 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741252 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434198 3.844459 2.396432 20 C 4.551978 4.668344 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628752 8.842432 9.595702 29 C 12.079124 10.973285 8.709075 7.932568 8.576557 30 C 10.737161 9.603435 7.369314 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176480 34 H 4.470559 3.718514 3.810698 2.792514 2.177356 35 H 6.065534 6.710361 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482836 9.849082 8.174777 7.354095 8.401037 39 H 13.643153 12.122942 10.248012 9.452070 10.385116 40 H 12.469288 11.513915 9.161649 8.423485 8.942761 41 H 10.030838 9.058689 6.733111 5.941762 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982912 10.014949 10.349865 9.736311 8.728776 27 C 10.205546 11.174498 11.417170 10.761948 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487976 10.291957 10.249918 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257689 7.356572 31 C 11.795880 12.615277 12.624553 11.862839 11.039921 32 H 5.002334 5.244371 5.510173 5.403606 5.111099 33 H 4.293030 5.436814 6.354681 6.223975 5.250599 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300654 8.494422 9.169354 8.782908 7.692918 38 H 9.033704 10.134095 10.607289 10.078263 9.029975 39 H 11.092120 12.085066 12.387538 11.772850 10.809432 40 H 9.898396 10.604392 10.421373 9.550049 8.804914 41 H 7.487831 8.282186 8.197368 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220104 4.855481 2.719775 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124245 43 H 2.775241 3.500331 5.244172 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974849 11.647484 33 H 9.546099 10.897211 11.455163 10.758735 9.388919 34 H 8.977053 10.256186 10.628418 9.791776 8.445413 35 H 11.173444 12.192712 12.096095 10.952446 9.811953 36 H 6.257394 7.325874 7.312099 6.215274 4.918276 37 H 2.893348 4.226968 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586128 8.565902 7.281286 43 H 7.730584 8.979885 9.340418 8.529129 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014908 5.202389 3.817954 0.000000 35 H 13.299275 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802857 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003735 10.079382 38 H 4.580430 12.518289 9.275851 8.898401 11.461880 39 H 2.671523 14.650897 11.616957 11.075292 13.164835 40 H 2.675272 13.314454 11.386598 10.303006 11.063791 41 H 4.599810 10.895470 8.955306 7.883917 8.943209 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535659 6.330953 4.959227 4.302660 0.000000 41 H 4.103690 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497630 10.407593 8.902992 43 H 3.324281 6.077521 7.689558 9.801685 9.060989 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210869834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000028 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000316 -0.000000018 -0.000000070 2 9 -0.000000667 -0.000000084 0.000000303 3 9 -0.000000546 0.000000103 -0.000000058 4 8 -0.000000085 0.000000097 -0.000000121 5 1 -0.000000051 0.000000021 -0.000000001 6 7 -0.000000518 0.000000428 -0.000000402 7 7 -0.000000596 0.000000401 -0.000000332 8 7 -0.000000395 0.000000323 -0.000000327 9 7 0.000000216 -0.000000099 0.000000037 10 7 0.000000973 -0.000000470 0.000000331 11 6 -0.000000667 0.000000444 -0.000000383 12 6 -0.000000347 0.000000372 -0.000000395 13 6 -0.000000247 0.000000275 -0.000000276 14 6 -0.000000199 0.000000107 -0.000000073 15 6 -0.000000393 0.000000119 0.000000034 16 6 -0.000000445 0.000000010 0.000000110 17 6 -0.000000640 -0.000000091 0.000000218 18 6 -0.000000764 -0.000000038 0.000000258 19 6 -0.000000658 0.000000047 0.000000246 20 6 -0.000000514 0.000000086 0.000000081 21 6 -0.000000086 0.000000053 -0.000000027 22 6 0.000000139 0.000000000 -0.000000039 23 6 0.000000505 -0.000000097 -0.000000011 24 6 0.000000430 -0.000000118 0.000000053 25 6 0.000000545 -0.000000197 0.000000099 26 6 0.000000770 -0.000000241 0.000000104 27 6 0.000000879 -0.000000307 0.000000166 28 6 0.000000771 -0.000000342 0.000000209 29 6 0.000000544 -0.000000305 0.000000222 30 6 0.000000428 -0.000000230 0.000000180 31 6 0.000000889 -0.000000421 0.000000260 32 1 -0.000000831 0.000000488 -0.000000392 33 1 -0.000000189 0.000000356 -0.000000402 34 1 -0.000000344 0.000000008 0.000000085 35 1 -0.000000904 -0.000000075 0.000000360 36 1 -0.000000162 0.000000037 -0.000000019 37 1 0.000000662 -0.000000148 -0.000000008 38 1 0.000000855 -0.000000236 0.000000055 39 1 0.000001050 -0.000000352 0.000000154 40 1 0.000000464 -0.000000323 0.000000269 41 1 0.000000267 -0.000000193 0.000000171 42 1 -0.000000341 0.000000295 -0.000000288 43 1 -0.000000115 0.000000316 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000380 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 0.000000012 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= 4.09D-12 DEPred=-6.50D-12 R=-6.29D-01 Trust test=-6.29D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00071 0.00354 0.00462 0.00484 0.00919 Eigenvalues --- 0.01233 0.01501 0.01533 0.01707 0.01786 Eigenvalues --- 0.01817 0.01876 0.01951 0.02016 0.02059 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02239 Eigenvalues --- 0.02287 0.02293 0.02412 0.02481 0.02500 Eigenvalues --- 0.02554 0.03562 0.04643 0.04872 0.05361 Eigenvalues --- 0.05590 0.06172 0.06380 0.07284 0.07493 Eigenvalues --- 0.07932 0.08174 0.09467 0.12707 0.12971 Eigenvalues --- 0.15562 0.15654 0.15805 0.15975 0.15993 Eigenvalues --- 0.16000 0.16006 0.16009 0.16012 0.16120 Eigenvalues --- 0.16332 0.16764 0.19132 0.20698 0.22034 Eigenvalues --- 0.22621 0.22925 0.23233 0.23590 0.23806 Eigenvalues --- 0.23953 0.24426 0.24578 0.24837 0.24913 Eigenvalues --- 0.25053 0.25171 0.25263 0.25851 0.26330 Eigenvalues --- 0.27018 0.28302 0.32072 0.33391 0.34024 Eigenvalues --- 0.34358 0.34607 0.34948 0.35216 0.35318 Eigenvalues --- 0.35358 0.35379 0.35459 0.35536 0.35678 Eigenvalues --- 0.35849 0.35935 0.36353 0.36583 0.39385 Eigenvalues --- 0.39899 0.40465 0.40964 0.41721 0.42356 Eigenvalues --- 0.43402 0.43673 0.44526 0.45318 0.45491 Eigenvalues --- 0.46182 0.46552 0.46628 0.47133 0.48801 Eigenvalues --- 0.49171 0.50993 0.51505 0.52140 0.52169 Eigenvalues --- 0.53657 0.54274 0.54501 0.55808 0.56694 Eigenvalues --- 0.59979 0.65850 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.72694715D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06971854D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 -0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 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D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05867 0.00000 0.00000 0.00005 0.00005 -3.05862 D80 0.08220 0.00000 0.00000 0.00005 0.00005 0.08225 D81 0.09580 0.00000 0.00000 0.00005 0.00005 0.09585 D82 -3.04651 0.00000 0.00000 0.00005 0.00005 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.968848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184419 5.341902 7.723885 2 9 0 -0.328875 7.423322 1.449464 3 9 0 2.957728 10.173408 4.813213 4 8 0 2.719045 5.928616 5.038502 5 1 0 1.768664 5.754299 5.013079 6 7 0 5.161023 6.085093 1.612897 7 7 0 4.922074 8.146517 2.519091 8 7 0 4.749609 7.189702 3.458751 9 7 0 1.884174 7.712825 8.753835 10 7 0 -0.102149 9.172078 15.948279 11 6 0 5.165710 7.432941 1.435021 12 6 0 4.891450 5.970671 2.898522 13 6 0 4.419328 7.539627 4.816295 14 6 0 2.920998 7.321132 5.138648 15 6 0 2.018444 8.108165 4.122802 16 6 0 1.206825 7.407830 3.224548 17 6 0 0.446497 8.112720 2.301810 18 6 0 0.412230 9.511268 2.296257 19 6 0 1.251858 10.166444 3.164303 20 6 0 2.058536 9.501083 4.040548 21 6 0 2.569984 7.837819 6.475866 22 6 0 2.206123 7.113952 7.600574 23 6 0 1.742500 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090096 6.428875 12.153212 27 6 0 0.738557 6.903640 13.406886 28 6 0 0.555681 8.279161 13.604820 29 6 0 0.730413 9.168727 12.535500 30 6 0 1.081543 8.683764 11.286003 31 6 0 0.192911 8.772490 14.897276 32 1 0 5.360175 7.903611 0.480969 33 1 0 4.789268 5.054053 3.461049 34 1 0 1.200425 6.325480 3.177415 35 1 0 -0.315428 10.020273 1.666417 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573548 4.608206 9.957099 38 1 0 1.235042 5.361455 12.023403 39 1 0 0.606607 6.217307 14.236271 40 1 0 0.589176 10.232901 12.691090 41 1 0 1.218940 9.363416 10.452468 42 1 0 4.679708 8.586961 4.956612 43 1 0 5.002330 6.920841 5.503856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072292 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459221 4.580649 0.966570 0.000000 6 N 6.837886 5.653012 5.640111 4.209811 4.814433 7 N 6.515405 5.407363 3.637298 4.014954 4.678320 8 N 5.309043 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637750 4.768174 4.205248 4.224029 10 N 9.356245 14.605656 11.591169 11.726143 11.608607 11 C 7.267073 5.494611 4.878271 4.608062 5.211550 12 C 5.568437 5.609078 5.006828 3.049693 3.777560 13 C 4.275382 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046562 2.347240 3.638398 2.786632 2.499735 17 C 6.332196 1.342744 4.106077 4.174239 3.829002 18 C 7.069895 2.371879 3.640475 5.067218 4.830719 19 C 6.703406 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660185 4.206490 2.869202 2.955530 23 C 1.695887 8.397488 6.635871 4.446765 4.349518 24 C 2.561639 8.535729 6.096085 4.904036 4.844941 25 C 3.995034 9.758855 7.092429 6.362737 6.280250 26 C 4.690203 10.843091 8.448974 7.315931 7.203958 27 C 6.068448 12.016215 9.458717 8.654644 8.534525 28 C 6.772421 12.217511 9.308617 9.142593 9.036829 29 C 6.317465 11.272476 8.099631 8.405829 8.326050 30 C 5.007301 10.016760 6.901892 7.021646 6.957261 31 C 8.197108 13.525389 10.549650 10.567137 10.454177 32 H 8.313099 5.790851 5.449043 5.625592 6.169159 33 H 5.003985 5.987929 5.602738 2.745731 3.467447 34 H 4.754583 2.555353 4.535472 2.434616 2.004696 35 H 8.051665 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161001 7.703700 5.219985 5.078872 38 H 4.403130 10.886014 8.837951 7.163294 7.041571 39 H 6.757736 12.877578 10.486778 9.441646 9.307632 40 H 7.151211 11.623713 8.226453 9.034673 8.966657 41 H 4.954785 9.338831 5.956565 6.584769 6.550945 42 H 4.941121 6.224149 2.345760 3.304194 4.062184 43 H 3.919464 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949026 6.043367 0.000000 10 N 15.579912 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809075 14.334616 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649815 12.061125 16 C 4.470206 3.853104 3.557211 5.578964 12.911984 17 C 5.178092 4.480976 4.550522 6.622345 13.698517 18 C 5.895481 4.717086 5.055088 6.863040 13.665918 19 C 5.860534 4.238736 4.602385 6.137013 12.893880 20 C 5.214202 3.514190 3.594835 5.044139 12.106646 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853550 4.861045 1.338772 8.902145 23 C 8.483665 7.993099 6.833118 2.306966 7.774263 24 C 8.886523 8.038810 7.016726 1.344024 6.863079 25 C 10.307777 9.344273 8.378397 2.437870 5.391418 26 C 11.304375 10.509551 9.463855 3.719524 4.832095 27 C 12.622457 11.729905 10.730134 4.859847 3.508742 28 C 13.031858 11.915384 11.032618 5.061392 2.592652 29 C 12.183693 10.906117 10.122146 4.213289 3.512867 30 C 10.815000 9.586295 8.772275 2.828218 4.834915 31 C 14.435338 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597137 14.029077 34 H 4.265190 4.195264 3.663706 5.786942 13.148946 35 H 6.743888 5.627560 6.072823 7.771361 14.308616 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202004 8.891358 7.679845 3.344098 7.715642 38 H 11.149691 10.568005 9.436521 4.079263 5.631481 39 H 13.420498 12.634770 11.587276 5.824591 3.487690 40 H 12.681974 11.251515 10.573853 4.850751 3.494646 41 H 10.218876 8.839260 8.130359 2.460151 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573018 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165822 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846528 5.534200 3.582134 2.571973 3.621957 23 C 8.843722 7.199052 5.653471 4.745035 5.856765 24 C 9.040724 7.621857 5.697484 4.798784 5.769161 25 C 10.401986 9.046219 7.014424 6.164965 7.040208 26 C 11.510795 10.015465 8.133136 7.304275 8.256472 27 C 12.775187 11.337667 9.367540 8.561607 9.448979 28 C 13.041183 11.779340 9.628751 8.842432 9.595706 29 C 12.079133 10.973292 8.709086 7.932571 8.576555 30 C 10.737170 9.603442 7.369326 6.559751 7.247105 31 C 14.413724 13.186985 11.000396 10.236196 10.948204 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470558 3.718513 3.810698 2.792514 2.177356 35 H 6.065533 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669983 7.917594 6.566548 5.691490 6.818113 38 H 11.482815 9.849057 8.174748 7.354089 8.401049 39 H 13.643137 12.122923 10.247990 9.452067 10.385127 40 H 12.469304 11.513930 9.161669 8.423490 8.942755 41 H 10.030856 9.058706 6.733136 5.941768 6.502271 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257511 2.993126 22 C 4.498285 5.671924 6.091055 5.468895 4.288818 23 C 6.445254 7.635361 8.231598 7.773591 6.665361 24 C 6.550293 7.636260 8.001433 7.379635 6.304622 25 C 7.853039 8.849484 9.092341 8.412449 7.412325 26 C 8.982930 10.014973 10.349889 9.736327 8.728784 27 C 10.205562 11.174520 11.417193 10.761964 9.809045 28 C 10.437109 11.304763 11.376390 10.632539 9.758431 29 C 9.487969 10.291947 10.249910 9.438573 8.604568 30 C 8.162766 9.024694 9.052528 8.257684 7.356571 31 C 11.795885 12.615283 12.624562 11.862846 11.039925 32 H 5.002334 5.244371 5.510173 5.403606 5.111100 33 H 4.293029 5.436813 6.354681 6.223974 5.250599 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300660 8.494429 9.169361 8.782913 7.692921 38 H 9.033731 10.134132 10.607324 10.078286 9.029986 39 H 11.092144 12.085098 12.387570 11.772871 10.809443 40 H 9.898381 10.604371 10.421354 9.550039 8.804912 41 H 7.487809 8.282158 8.197341 7.332344 6.468121 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826901 9.881930 10.034135 11.375500 33 H 4.665158 5.296366 6.648704 7.244073 8.689836 34 H 3.878485 4.604069 6.256842 6.591455 7.960656 35 H 6.018264 7.072420 9.157800 8.893061 9.919560 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220097 4.855478 2.719778 2.747601 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933260 7.124242 43 H 2.775240 3.500327 5.244164 5.409433 6.721832 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515978 13.763671 13.980689 12.974858 11.647493 33 H 9.546084 10.897198 11.455159 10.758741 9.388926 34 H 8.977071 10.256202 10.628421 9.791768 8.445403 35 H 11.173473 12.192740 12.096105 10.952437 9.811942 36 H 6.257390 7.325872 7.312101 6.215280 4.918282 37 H 2.893350 4.226968 5.274261 5.306353 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326686 9.474882 9.586127 8.565916 7.281301 43 H 7.730559 8.979863 9.340414 8.529143 7.205115 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874026 4.162546 0.000000 34 H 12.014911 5.202389 3.817953 0.000000 35 H 13.299285 6.172359 7.344519 4.269943 0.000000 36 H 8.627977 6.802859 5.447696 4.514532 5.834169 37 H 6.607024 10.723586 7.262114 7.003740 10.079390 38 H 4.580430 12.518269 9.275825 8.898429 11.461924 39 H 2.671523 14.650883 11.616937 11.075315 13.164874 40 H 2.675272 13.314469 11.386611 10.302989 11.063767 41 H 4.599810 10.895488 8.955322 7.883894 8.943178 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714264 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615622 2.225215 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535668 6.330947 4.959228 4.302660 0.000000 41 H 4.103702 4.794075 4.299278 4.958843 2.482748 42 H 2.689560 7.105180 8.497596 10.407568 8.903018 43 H 3.324282 6.077515 7.689514 9.801653 9.061016 41 42 43 41 H 0.000000 42 H 6.540965 0.000000 43 H 6.690962 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210046652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3362 2752. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2460 2030. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000312 -0.000000026 -0.000000045 2 9 -0.000000669 -0.000000089 0.000000301 3 9 -0.000000515 0.000000126 -0.000000028 4 8 -0.000000080 0.000000115 -0.000000113 5 1 -0.000000059 0.000000011 0.000000001 6 7 -0.000000522 0.000000445 -0.000000429 7 7 -0.000000601 0.000000390 -0.000000332 8 7 -0.000000392 0.000000345 -0.000000333 9 7 0.000000214 -0.000000059 0.000000032 10 7 0.000000977 -0.000000468 0.000000332 11 6 -0.000000661 0.000000427 -0.000000379 12 6 -0.000000339 0.000000377 -0.000000391 13 6 -0.000000283 0.000000273 -0.000000282 14 6 -0.000000167 0.000000124 -0.000000132 15 6 -0.000000403 0.000000046 0.000000045 16 6 -0.000000427 0.000000014 0.000000128 17 6 -0.000000615 -0.000000012 0.000000221 18 6 -0.000000752 -0.000000008 0.000000293 19 6 -0.000000745 -0.000000013 0.000000153 20 6 -0.000000522 0.000000086 0.000000076 21 6 -0.000000077 0.000000073 -0.000000086 22 6 0.000000115 -0.000000043 0.000000016 23 6 0.000000507 -0.000000098 -0.000000017 24 6 0.000000427 -0.000000171 0.000000076 25 6 0.000000541 -0.000000204 0.000000096 26 6 0.000000768 -0.000000254 0.000000070 27 6 0.000000863 -0.000000355 0.000000154 28 6 0.000000769 -0.000000344 0.000000219 29 6 0.000000567 -0.000000265 0.000000212 30 6 0.000000457 -0.000000249 0.000000150 31 6 0.000000871 -0.000000401 0.000000315 32 1 -0.000000833 0.000000485 -0.000000385 33 1 -0.000000187 0.000000347 -0.000000393 34 1 -0.000000350 0.000000012 0.000000086 35 1 -0.000000878 -0.000000100 0.000000391 36 1 -0.000000165 0.000000061 -0.000000010 37 1 0.000000671 -0.000000130 -0.000000022 38 1 0.000000834 -0.000000227 0.000000056 39 1 0.000001035 -0.000000358 0.000000161 40 1 0.000000473 -0.000000302 0.000000277 41 1 0.000000281 -0.000000184 0.000000169 42 1 -0.000000337 0.000000295 -0.000000287 43 1 -0.000000104 0.000000308 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001035 RMS 0.000000380 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= 1.96D-11 DEPred=-3.97D-12 R=-4.93D+00 Trust test=-4.93D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00070 0.00349 0.00466 0.00482 0.00926 Eigenvalues --- 0.01238 0.01499 0.01532 0.01709 0.01786 Eigenvalues --- 0.01818 0.01864 0.01972 0.02016 0.02052 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02176 0.02200 0.02207 0.02224 Eigenvalues --- 0.02288 0.02294 0.02414 0.02481 0.02501 Eigenvalues --- 0.02558 0.03559 0.04647 0.04872 0.05357 Eigenvalues --- 0.05586 0.06167 0.06378 0.07279 0.07510 Eigenvalues --- 0.07935 0.08176 0.09475 0.12711 0.12958 Eigenvalues --- 0.15559 0.15659 0.15826 0.15976 0.15992 Eigenvalues --- 0.16000 0.16006 0.16009 0.16013 0.16122 Eigenvalues --- 0.16326 0.16726 0.19132 0.20702 0.22036 Eigenvalues --- 0.22613 0.22937 0.23255 0.23589 0.23803 Eigenvalues --- 0.23954 0.24424 0.24589 0.24851 0.24911 Eigenvalues --- 0.25054 0.25174 0.25263 0.25851 0.26294 Eigenvalues --- 0.27056 0.28302 0.32078 0.33401 0.34068 Eigenvalues --- 0.34365 0.34601 0.34949 0.35217 0.35318 Eigenvalues --- 0.35358 0.35377 0.35458 0.35536 0.35678 Eigenvalues --- 0.35853 0.35935 0.36382 0.36576 0.39403 Eigenvalues --- 0.39839 0.40520 0.40956 0.41721 0.42357 Eigenvalues --- 0.43375 0.43670 0.44561 0.45342 0.45510 Eigenvalues --- 0.46182 0.46553 0.46636 0.47091 0.48805 Eigenvalues --- 0.49206 0.51017 0.51527 0.52131 0.52165 Eigenvalues --- 0.53674 0.54270 0.54411 0.55789 0.56677 Eigenvalues --- 0.60005 0.65971 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.04653980D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.95211147D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 -0.00000 0.00000 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2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00001 0.00001 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78020 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 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0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00001 -0.00001 -3.12177 D78 0.00755 -0.00000 0.00000 -0.00001 -0.00001 0.00754 D79 -3.05862 -0.00000 0.00000 -0.00008 -0.00008 -3.05870 D80 0.08225 -0.00000 0.00000 -0.00008 -0.00008 0.08217 D81 0.09585 -0.00000 0.00000 -0.00009 -0.00009 0.09577 D82 -3.04646 -0.00000 0.00000 -0.00008 -0.00008 -3.04654 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00001 0.00001 3.13264 D94 -0.00623 0.00000 0.00000 0.00001 0.00001 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.069860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184440 5.341902 7.723889 2 9 0 -0.328877 7.423278 1.449471 3 9 0 2.957699 10.173410 4.813208 4 8 0 2.719067 5.928616 5.038506 5 1 0 1.768687 5.754288 5.013083 6 7 0 5.161033 6.085117 1.612894 7 7 0 4.922066 8.146539 2.519086 8 7 0 4.749612 7.189724 3.458748 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102146 9.172086 15.948277 11 6 0 5.165706 7.432964 1.435017 12 6 0 4.891464 5.970693 2.898520 13 6 0 4.419330 7.539647 4.816293 14 6 0 2.921004 7.321134 5.138649 15 6 0 2.018439 8.108155 4.122803 16 6 0 1.206826 7.407808 3.224552 17 6 0 0.446487 8.112687 2.301814 18 6 0 0.412203 9.511234 2.296259 19 6 0 1.251826 10.166422 3.164302 20 6 0 2.058513 9.501073 4.040546 21 6 0 2.569986 7.837820 6.475867 22 6 0 2.206131 7.113952 7.600576 23 6 0 1.742516 5.489932 9.354479 24 6 0 1.633564 6.829452 9.735287 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090004 6.428867 12.153191 27 6 0 0.738465 6.903634 13.406865 28 6 0 0.555682 8.279164 13.604819 29 6 0 0.730505 9.168738 12.535520 30 6 0 1.081633 8.683773 11.286023 31 6 0 0.192913 8.772495 14.897275 32 1 0 5.360165 7.903635 0.480964 33 1 0 4.789291 5.054075 3.461048 34 1 0 1.200439 6.325458 3.177421 35 1 0 -0.315462 10.020229 1.666419 36 1 0 2.582190 8.914536 6.607938 37 1 0 1.573577 4.608204 9.957104 38 1 0 1.234871 5.361438 12.023366 39 1 0 0.606443 6.217295 14.236233 40 1 0 0.589339 10.232919 12.691126 41 1 0 1.219099 9.363430 10.452504 42 1 0 4.679697 8.586984 4.956607 43 1 0 5.002341 6.920869 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940156 4.257462 0.000000 5 H 2.773334 4.459219 4.580649 0.966570 0.000000 6 N 6.837889 5.653007 5.640110 4.209811 4.814430 7 N 6.515410 5.407364 3.637299 4.014956 4.678321 8 N 5.309047 5.466515 3.734689 2.865160 3.655454 9 N 2.602349 7.637747 4.768173 4.205248 4.224030 10 N 9.356246 14.605654 11.591163 11.726143 11.608610 11 C 7.267077 5.494610 4.878270 4.608063 5.211549 12 C 5.568442 5.609073 5.006827 3.049692 3.777558 13 C 4.275387 5.821898 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347240 3.638398 2.786631 2.499732 17 C 6.332190 1.342744 4.106077 4.174239 3.829000 18 C 7.069889 2.371879 3.640475 5.067217 4.830717 19 C 6.703402 3.600570 2.372539 4.860497 4.811659 20 C 5.557120 4.090297 1.362931 3.767585 3.881781 21 C 2.817058 5.817208 2.893050 2.394429 2.668881 22 C 1.776468 6.660183 4.206490 2.869202 2.955531 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844941 25 C 3.995035 9.758849 7.092427 6.362737 6.280250 26 C 4.690203 10.843049 8.448979 7.315931 7.203945 27 C 6.068449 12.016177 9.458719 8.654644 8.534514 28 C 6.772422 12.217507 9.308613 9.142594 9.036831 29 C 6.317467 11.272506 8.099621 8.405830 8.326064 30 C 5.007303 10.016793 6.901882 7.021648 6.957277 31 C 8.197110 13.525386 10.549644 10.567138 10.454180 32 H 8.313103 5.790850 5.449043 5.625593 6.169158 33 H 5.003989 5.987922 5.602737 2.745729 3.467443 34 H 4.754578 2.555352 4.535472 2.434615 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808794 36 H 3.763944 6.108023 2.224146 3.376029 3.632151 37 H 2.428727 9.160993 7.703699 5.219984 5.078870 38 H 4.403131 10.885942 8.837962 7.163294 7.041545 39 H 6.757737 12.877519 10.486784 9.441646 9.307614 40 H 7.151212 11.623769 8.226436 9.034675 8.966680 41 H 4.954787 9.338898 5.956547 6.584771 6.550973 42 H 4.941126 6.224149 2.345760 3.304194 4.062184 43 H 3.919472 6.716570 3.903406 2.532677 3.472504 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579912 14.374896 13.544654 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809076 14.334616 13 C 3.595489 2.428625 1.440299 4.686282 12.125580 14 C 4.356194 3.398184 2.486594 3.781270 11.376006 15 C 4.502025 3.317293 2.956991 4.649814 12.061122 16 C 4.470202 3.853105 3.557210 5.578962 12.911982 17 C 5.178087 4.480978 4.550521 6.622342 13.698514 18 C 5.895477 4.717087 5.055088 6.863037 13.665913 19 C 5.860531 4.238738 4.602384 6.137010 12.893873 20 C 5.214199 3.514191 3.594835 5.044138 12.106641 21 C 5.782214 4.613426 3.778069 2.382247 9.932125 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483669 7.993103 6.833123 2.306965 7.774266 24 C 8.886526 8.038814 7.016730 1.344024 6.863080 25 C 10.307780 9.344276 8.378400 2.437870 5.391419 26 C 11.304393 10.509571 9.463878 3.719526 4.832095 27 C 12.622473 11.729921 10.730153 4.859848 3.508743 28 C 13.031860 11.915384 11.032619 5.061391 2.592652 29 C 12.183680 10.906100 10.122130 4.213286 3.512867 30 C 10.814987 9.586278 8.772257 2.828213 4.834915 31 C 14.435338 13.265604 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265185 4.195265 3.663704 5.786940 13.148947 35 H 6.743884 5.627562 6.072823 7.771357 14.308610 36 H 6.293370 4.773211 4.194055 2.556602 9.721828 37 H 9.202008 8.891361 7.679849 3.344098 7.715648 38 H 11.149726 10.568043 9.436563 4.079270 5.631481 39 H 13.420523 12.634797 11.587306 5.824594 3.487690 40 H 12.681951 11.251484 10.573822 4.850746 3.494646 41 H 10.218849 8.839225 8.130322 2.460143 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001050 43 H 3.982867 3.227622 2.078127 4.573022 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274841 1.548109 0.000000 15 C 4.193491 3.784427 2.562890 1.570340 0.000000 16 C 4.344629 3.968394 3.587646 2.570931 1.398591 17 C 4.846069 4.970111 4.736502 3.846742 2.405630 18 C 5.258967 5.741248 5.127845 4.378333 2.808005 19 C 5.077468 5.560732 4.434197 3.844459 2.396431 20 C 4.551978 4.668341 3.165822 2.588794 1.395920 21 C 5.684351 4.655409 2.502632 1.475916 2.431912 22 C 6.846530 5.534201 3.582136 2.571974 3.621956 23 C 8.843726 7.199057 5.653477 4.745035 5.856762 24 C 9.040727 7.621861 5.697489 4.798784 5.769158 25 C 10.401989 9.046222 7.014428 6.164965 7.040205 26 C 11.510813 10.015487 8.133162 7.304280 8.256460 27 C 12.775203 11.337685 9.367561 8.561610 9.448968 28 C 13.041183 11.779342 9.628752 8.842431 9.595703 29 C 12.079118 10.973278 8.709066 7.932567 8.576561 30 C 10.737155 9.603427 7.369305 6.559746 7.247113 31 C 14.413723 13.186986 11.000396 10.236195 10.948202 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382958 4.176475 34 H 4.470557 3.718508 3.810697 2.792514 2.177356 35 H 6.065533 6.710356 6.204292 5.460421 3.890622 36 H 5.968980 5.268656 2.911253 2.193749 2.672819 37 H 9.669986 7.917598 6.566552 5.691490 6.818110 38 H 11.482849 9.849095 8.174795 7.354099 8.401031 39 H 13.643162 12.122951 10.248024 9.452072 10.385111 40 H 12.469277 11.513904 9.161634 8.423482 8.942768 41 H 10.030826 9.058675 6.733093 5.941759 6.502289 42 H 3.737588 3.335498 1.088299 2.174516 2.829629 43 H 4.104188 2.775408 1.093402 2.150710 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468893 4.288817 23 C 6.445248 7.635354 8.231590 7.773585 6.665358 24 C 6.550289 7.636254 8.001426 7.379630 6.304619 25 C 7.853035 8.849478 9.092334 8.412442 7.412321 26 C 8.982905 10.014939 10.349856 9.736305 8.728773 27 C 10.205541 11.174490 11.417162 10.761943 9.809034 28 C 10.437107 11.304759 11.376384 10.632532 9.758426 29 C 9.487986 10.291970 10.249931 9.438584 8.604571 30 C 8.162786 9.024720 9.052551 8.257697 7.356576 31 C 11.795883 12.615280 12.624556 11.862840 11.039921 32 H 5.002334 5.244371 5.510173 5.403606 5.111099 33 H 4.293023 5.436807 6.354676 6.223971 5.250595 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950843 4.873079 4.863689 3.898168 2.685101 37 H 7.300654 8.494422 9.169353 8.782907 7.692918 38 H 9.033689 10.134076 10.607271 10.078252 9.029971 39 H 11.092110 12.085051 12.387523 11.772840 10.809428 40 H 9.898412 10.604414 10.421395 9.550062 8.804920 41 H 7.487850 8.282212 8.197393 7.332377 6.468135 42 H 4.056021 5.019258 5.113042 4.178191 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033863 4.737235 3.023270 2.510415 1.401608 27 C 7.229516 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220516 4.270453 2.798770 29 C 6.471045 5.545565 4.967575 3.758866 2.422688 30 C 5.105725 4.160691 3.790547 2.479498 1.402033 31 C 8.800239 7.748911 6.625638 5.700614 4.228950 32 H 6.612737 7.826903 9.881934 10.034138 11.375502 33 H 4.665156 5.296367 6.648710 7.244078 8.689840 34 H 3.878485 4.604068 6.256836 6.591451 7.960653 35 H 6.018264 7.072417 9.157790 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940482 38 H 6.220108 4.855484 2.719774 2.747603 2.166068 39 H 8.167305 6.884398 5.064705 4.657062 3.406995 40 H 6.949022 6.185117 5.912610 4.627199 3.407022 41 H 4.468335 3.764024 4.060001 2.665937 2.147173 42 H 2.705602 3.908827 6.128625 5.933265 7.124246 43 H 2.775241 3.500331 5.244174 5.409441 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515994 13.763685 13.980689 12.974843 11.647478 33 H 9.546106 10.897217 11.455162 10.758728 9.388912 34 H 8.977046 10.256181 10.628420 9.791787 8.445424 35 H 11.173433 12.192702 12.096098 10.952462 9.811970 36 H 6.257396 7.325876 7.312098 6.215270 4.918272 37 H 2.893347 4.226969 5.274266 5.306361 4.314892 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326716 9.474906 9.586127 8.565891 7.281274 43 H 7.730598 8.979896 9.340417 8.529117 7.205086 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014911 5.202388 3.817947 0.000000 35 H 13.299279 6.172359 7.344514 4.269943 0.000000 36 H 8.627973 6.802858 5.447694 4.514534 5.834171 37 H 6.607030 10.723589 7.262118 7.003734 10.079381 38 H 4.580430 12.518301 9.275865 8.898385 11.461858 39 H 2.671523 14.650906 11.616966 11.075281 13.164817 40 H 2.675272 13.314443 11.386587 10.303023 11.063817 41 H 4.599810 10.895459 8.955293 7.883937 8.943240 42 H 10.907911 4.578360 3.837988 4.515002 6.150702 43 H 10.714265 5.130622 2.775493 4.496805 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615635 2.225202 0.000000 39 H 8.328840 4.672843 2.454423 0.000000 40 H 6.535653 6.330957 4.959227 4.302660 0.000000 41 H 4.103682 4.794085 4.299278 4.958842 2.482748 42 H 2.689558 7.105185 8.497650 10.407607 8.902973 43 H 3.324281 6.077523 7.689584 9.801703 9.060969 41 42 43 41 H 0.000000 42 H 6.540909 0.000000 43 H 6.690902 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211187692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3208 998. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000000084 -0.000000090 2 9 -0.000000618 -0.000000043 0.000000351 3 9 -0.000000451 0.000000162 -0.000000002 4 8 -0.000000215 -0.000000018 -0.000000110 5 1 0.000000085 0.000000045 0.000000010 6 7 -0.000000515 0.000000394 -0.000000344 7 7 -0.000000675 0.000000369 -0.000000399 8 7 -0.000000382 0.000000312 -0.000000229 9 7 0.000000233 -0.000000131 -0.000000001 10 7 0.000000965 -0.000000469 0.000000349 11 6 -0.000000612 0.000000532 -0.000000405 12 6 -0.000000376 0.000000338 -0.000000460 13 6 -0.000000217 0.000000235 -0.000000279 14 6 -0.000000098 0.000000225 -0.000000114 15 6 -0.000000383 0.000000086 0.000000090 16 6 -0.000000505 0.000000024 0.000000051 17 6 -0.000000687 -0.000000167 0.000000171 18 6 -0.000000754 -0.000000040 0.000000250 19 6 -0.000000625 0.000000101 0.000000238 20 6 -0.000000671 0.000000047 0.000000024 21 6 -0.000000113 -0.000000001 -0.000000030 22 6 0.000000114 0.000000105 -0.000000004 23 6 0.000000497 -0.000000080 0.000000029 24 6 0.000000396 -0.000000127 0.000000009 25 6 0.000000560 -0.000000226 0.000000123 26 6 0.000000768 -0.000000258 0.000000100 27 6 0.000000905 -0.000000334 0.000000186 28 6 0.000000763 -0.000000341 0.000000238 29 6 0.000000526 -0.000000283 0.000000178 30 6 0.000000430 -0.000000198 0.000000191 31 6 0.000000897 -0.000000423 0.000000233 32 1 -0.000000832 0.000000488 -0.000000384 33 1 -0.000000193 0.000000374 -0.000000397 34 1 -0.000000337 0.000000037 0.000000094 35 1 -0.000000903 -0.000000087 0.000000376 36 1 -0.000000145 0.000000047 -0.000000039 37 1 0.000000664 -0.000000135 -0.000000016 38 1 0.000000865 -0.000000211 0.000000066 39 1 0.000001057 -0.000000343 0.000000144 40 1 0.000000459 -0.000000334 0.000000267 41 1 0.000000251 -0.000000203 0.000000177 42 1 -0.000000327 0.000000284 -0.000000273 43 1 -0.000000142 0.000000331 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001057 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 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= -1.91D-11 DEPred=-1.07D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 ITU= 0 Eigenvalues --- 0.00075 0.00346 0.00459 0.00484 0.00916 Eigenvalues --- 0.01235 0.01502 0.01532 0.01707 0.01786 Eigenvalues --- 0.01817 0.01880 0.01955 0.02016 0.02060 Eigenvalues --- 0.02063 0.02067 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02181 0.02200 0.02207 0.02250 Eigenvalues --- 0.02287 0.02294 0.02413 0.02481 0.02501 Eigenvalues --- 0.02557 0.03564 0.04641 0.04874 0.05356 Eigenvalues --- 0.05577 0.06173 0.06376 0.07278 0.07489 Eigenvalues --- 0.07939 0.08174 0.09468 0.12696 0.12965 Eigenvalues --- 0.15560 0.15655 0.15808 0.15974 0.15993 Eigenvalues --- 0.16000 0.16005 0.16009 0.16012 0.16122 Eigenvalues --- 0.16321 0.16753 0.19123 0.20694 0.22034 Eigenvalues --- 0.22625 0.22928 0.23235 0.23588 0.23798 Eigenvalues --- 0.23950 0.24428 0.24588 0.24836 0.24910 Eigenvalues --- 0.25054 0.25180 0.25269 0.25851 0.26278 Eigenvalues --- 0.27029 0.28305 0.32085 0.33401 0.34026 Eigenvalues --- 0.34357 0.34606 0.34948 0.35216 0.35318 Eigenvalues --- 0.35358 0.35376 0.35458 0.35537 0.35678 Eigenvalues --- 0.35850 0.35935 0.36334 0.36583 0.39391 Eigenvalues --- 0.39899 0.40469 0.40947 0.41724 0.42357 Eigenvalues --- 0.43374 0.43671 0.44536 0.45320 0.45495 Eigenvalues --- 0.46175 0.46552 0.46632 0.47100 0.48808 Eigenvalues --- 0.49172 0.51024 0.51519 0.52139 0.52170 Eigenvalues --- 0.53670 0.54270 0.54307 0.55776 0.56671 Eigenvalues --- 0.59988 0.65868 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.12093121D-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: 0.38889 0.61111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 -0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 0.00000 -0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 -0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 -0.00000 0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 0.00000 2.05037 R40 2.64877 -0.00000 -0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 -0.00000 0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 -0.00000 0.00000 0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 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D95 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 -0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.683039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184429 5.341901 7.723887 2 9 0 -0.328878 7.423306 1.449470 3 9 0 2.957719 10.173409 4.813211 4 8 0 2.719055 5.928616 5.038504 5 1 0 1.768674 5.754294 5.013081 6 7 0 5.161027 6.085102 1.612895 7 7 0 4.922070 8.146525 2.519088 8 7 0 4.749611 7.189710 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172082 15.948277 11 6 0 5.165707 7.432949 1.435018 12 6 0 4.891457 5.970679 2.898520 13 6 0 4.419330 7.539634 4.816293 14 6 0 2.921002 7.321133 5.138649 15 6 0 2.018443 8.108161 4.122804 16 6 0 1.206824 7.407822 3.224551 17 6 0 0.446492 8.112708 2.301814 18 6 0 0.412218 9.511256 2.296261 19 6 0 1.251846 10.166436 3.164305 20 6 0 2.058528 9.501079 4.040548 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206127 7.113952 7.600574 23 6 0 1.742507 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090060 6.428872 12.153204 27 6 0 0.738520 6.903638 13.406878 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730447 9.168731 12.535507 30 6 0 1.081577 8.683768 11.286010 31 6 0 0.192910 8.772492 14.897274 32 1 0 5.360169 7.903620 0.480965 33 1 0 4.789279 5.054061 3.461048 34 1 0 1.200429 6.325472 3.177419 35 1 0 -0.315443 10.020257 1.666422 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573560 4.608205 9.957101 38 1 0 1.234976 5.361449 12.023388 39 1 0 0.606542 6.217303 14.236255 40 1 0 0.589238 10.232908 12.691103 41 1 0 1.219001 9.363421 10.452481 42 1 0 4.679705 8.586969 4.956609 43 1 0 5.002335 6.920851 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837888 5.653013 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224028 10 N 9.356245 14.605650 11.591167 11.726143 11.608607 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609078 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660183 4.206490 2.869203 2.955530 23 C 1.695887 8.397482 6.635871 4.446765 4.349516 24 C 2.561639 8.535724 6.096085 4.904036 4.844940 25 C 3.995035 9.758850 7.092429 6.362737 6.280249 26 C 4.690203 10.843071 8.448976 7.315931 7.203952 27 C 6.068448 12.016197 9.458718 8.654644 8.534520 28 C 6.772421 12.217505 9.308616 9.142593 9.036828 29 C 6.317466 11.272483 8.099627 8.405829 8.326054 30 C 5.007302 10.016769 6.901888 7.021647 6.957266 31 C 8.197109 13.525384 10.549648 10.567138 10.454178 32 H 8.313100 5.790851 5.449042 5.625592 6.169158 33 H 5.003987 5.987929 5.602738 2.745732 3.467447 34 H 4.754580 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108020 2.224146 3.376029 3.632150 37 H 2.428728 9.160996 7.703700 5.219985 5.078870 38 H 4.403131 10.885984 8.837956 7.163294 7.041560 39 H 6.757736 12.877551 10.486781 9.441646 9.307624 40 H 7.151211 11.623731 8.226447 9.034674 8.966665 41 H 4.954786 9.338853 5.956558 6.584770 6.550955 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716571 3.903405 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579913 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649813 12.061122 16 C 4.470206 3.853104 3.557212 5.578961 12.911980 17 C 5.178092 4.480977 4.550523 6.622342 13.698513 18 C 5.895482 4.717086 5.055089 6.863036 13.665913 19 C 5.860534 4.238736 4.602385 6.137010 12.893875 20 C 5.214202 3.514189 3.594835 5.044138 12.106643 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993101 6.833120 2.306966 7.774264 24 C 8.886525 8.038812 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378399 2.437870 5.391419 26 C 11.304383 10.509559 9.463865 3.719525 4.832095 27 C 12.622464 11.729912 10.730142 4.859847 3.508743 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183688 10.906111 10.122141 4.213288 3.512867 30 C 10.814996 9.586289 8.772268 2.828216 4.834915 31 C 14.435339 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265191 4.195265 3.663706 5.786939 13.148944 35 H 6.743889 5.627561 6.072824 7.771356 14.308609 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202006 8.891359 7.679847 3.344098 7.715644 38 H 11.149706 10.568020 9.436538 4.079266 5.631481 39 H 13.420508 12.634781 11.587288 5.824592 3.487690 40 H 12.681966 11.251503 10.573842 4.850749 3.494647 41 H 10.218867 8.839247 8.130345 2.460148 5.655602 42 H 4.203741 2.488824 2.049587 4.795627 12.001053 43 H 3.982866 3.227623 2.078127 4.573021 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741252 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668344 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843724 7.199054 5.653474 4.745035 5.856763 24 C 9.040725 7.621860 5.697486 4.798784 5.769159 25 C 10.401988 9.046221 7.014426 6.164965 7.040206 26 C 11.510803 10.015475 8.133147 7.304277 8.256466 27 C 12.775194 11.337675 9.367549 8.561608 9.448974 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079127 10.973288 8.709079 7.932569 8.576556 30 C 10.737164 9.603438 7.369319 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176480 34 H 4.470559 3.718514 3.810698 2.792514 2.177356 35 H 6.065534 6.710361 6.204293 5.460421 3.890622 36 H 5.968980 5.268658 2.911254 2.193749 2.672817 37 H 9.669984 7.917597 6.566550 5.691490 6.818111 38 H 11.482829 9.849073 8.174767 7.354093 8.401041 39 H 13.643147 12.122935 10.248004 9.452069 10.385120 40 H 12.469294 11.513921 9.161657 8.423487 8.942759 41 H 10.030845 9.058695 6.733121 5.941764 6.502276 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445250 7.635357 8.231593 7.773588 6.665359 24 C 6.550290 7.636255 8.001428 7.379632 6.304620 25 C 7.853035 8.849479 9.092335 8.412444 7.412322 26 C 8.982918 10.014957 10.349874 9.736317 8.728778 27 C 10.205552 11.174506 11.417178 10.761954 9.809039 28 C 10.437106 11.304758 11.376384 10.632534 9.758428 29 C 9.487973 10.291953 10.249914 9.438575 8.604567 30 C 8.162772 9.024701 9.052534 8.257687 7.356572 31 C 11.795881 12.615278 12.624556 11.862841 11.039922 32 H 5.002334 5.244371 5.510173 5.403606 5.111099 33 H 4.293030 5.436814 6.354681 6.223975 5.250599 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300656 8.494424 9.169356 8.782910 7.692919 38 H 9.033713 10.134108 10.607301 10.078271 9.029979 39 H 11.092128 12.085077 12.387549 11.772857 10.809436 40 H 9.898390 10.604384 10.421366 9.550045 8.804913 41 H 7.487823 8.282176 8.197358 7.332354 6.468125 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800240 7.748912 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648708 7.244076 8.689839 34 H 3.878484 4.604067 6.256838 6.591451 7.960652 35 H 6.018263 7.072417 9.157794 8.893055 9.919553 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884396 5.064705 4.657061 3.406995 40 H 6.949027 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128623 5.933263 7.124244 43 H 2.775241 3.500329 5.244169 5.409437 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515985 13.763677 13.980689 12.974852 11.647487 33 H 9.546094 10.897206 11.455162 10.758737 9.388922 34 H 8.977059 10.256191 10.628418 9.791773 8.445409 35 H 11.173454 12.192721 12.096098 10.952442 9.811949 36 H 6.257393 7.325874 7.312100 6.215276 4.918279 37 H 2.893349 4.226968 5.274263 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326699 9.474892 9.586128 8.565908 7.281292 43 H 7.730576 8.979877 9.340417 8.529134 7.205105 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817954 0.000000 35 H 13.299278 6.172360 7.344519 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003736 10.079384 38 H 4.580430 12.518282 9.275841 8.898410 11.461895 39 H 2.671523 14.650892 11.616949 11.075300 13.164848 40 H 2.675272 13.314460 11.386603 10.303000 11.063781 41 H 4.599810 10.895477 8.955312 7.883908 8.943197 42 H 10.907914 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615628 2.225210 0.000000 39 H 8.328835 4.672845 2.454423 0.000000 40 H 6.535663 6.330951 4.959227 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497618 10.407584 8.903002 43 H 3.324282 6.077519 7.689543 9.801674 9.060999 41 42 43 41 H 0.000000 42 H 6.540945 0.000000 43 H 6.690940 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210549760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000043 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3339 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3339 227. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000000011 -0.000000075 2 9 -0.000000669 -0.000000088 0.000000299 3 9 -0.000000526 0.000000119 -0.000000038 4 8 -0.000000085 0.000000105 -0.000000117 5 1 -0.000000054 0.000000016 -0.000000003 6 7 -0.000000515 0.000000428 -0.000000417 7 7 -0.000000601 0.000000383 -0.000000319 8 7 -0.000000389 0.000000339 -0.000000344 9 7 0.000000226 -0.000000082 0.000000005 10 7 0.000000977 -0.000000471 0.000000327 11 6 -0.000000668 0.000000446 -0.000000378 12 6 -0.000000351 0.000000380 -0.000000376 13 6 -0.000000251 0.000000282 -0.000000278 14 6 -0.000000201 0.000000125 -0.000000080 15 6 -0.000000399 0.000000080 0.000000027 16 6 -0.000000432 0.000000014 0.000000124 17 6 -0.000000629 -0.000000050 0.000000228 18 6 -0.000000765 -0.000000042 0.000000265 19 6 -0.000000695 0.000000043 0.000000206 20 6 -0.000000520 0.000000062 0.000000079 21 6 -0.000000086 0.000000053 -0.000000025 22 6 0.000000137 0.000000001 -0.000000034 23 6 0.000000509 -0.000000125 -0.000000016 24 6 0.000000427 -0.000000112 0.000000051 25 6 0.000000542 -0.000000193 0.000000105 26 6 0.000000756 -0.000000255 0.000000126 27 6 0.000000862 -0.000000271 0.000000174 28 6 0.000000765 -0.000000334 0.000000231 29 6 0.000000549 -0.000000323 0.000000261 30 6 0.000000438 -0.000000208 0.000000182 31 6 0.000000900 -0.000000439 0.000000214 32 1 -0.000000831 0.000000486 -0.000000392 33 1 -0.000000188 0.000000351 -0.000000402 34 1 -0.000000346 0.000000014 0.000000084 35 1 -0.000000892 -0.000000084 0.000000371 36 1 -0.000000163 0.000000029 -0.000000017 37 1 0.000000661 -0.000000156 -0.000000000 38 1 0.000000849 -0.000000242 0.000000048 39 1 0.000001044 -0.000000353 0.000000143 40 1 0.000000474 -0.000000326 0.000000264 41 1 0.000000276 -0.000000193 0.000000166 42 1 -0.000000342 0.000000285 -0.000000288 43 1 -0.000000113 0.000000314 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000380 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 0.000000010 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= 1.59D-11 DEPred=-1.68D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 ITU= 0 0 Eigenvalues --- 0.00071 0.00338 0.00466 0.00483 0.00925 Eigenvalues --- 0.01241 0.01501 0.01532 0.01710 0.01786 Eigenvalues --- 0.01819 0.01865 0.01979 0.02017 0.02052 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02177 0.02200 0.02207 0.02229 Eigenvalues --- 0.02287 0.02294 0.02414 0.02481 0.02501 Eigenvalues --- 0.02562 0.03559 0.04645 0.04873 0.05357 Eigenvalues --- 0.05577 0.06169 0.06376 0.07281 0.07513 Eigenvalues --- 0.07941 0.08176 0.09478 0.12714 0.12970 Eigenvalues --- 0.15558 0.15664 0.15833 0.15977 0.15992 Eigenvalues --- 0.16001 0.16005 0.16009 0.16013 0.16124 Eigenvalues --- 0.16316 0.16729 0.19126 0.20700 0.22037 Eigenvalues --- 0.22615 0.22942 0.23263 0.23589 0.23798 Eigenvalues --- 0.23950 0.24429 0.24601 0.24860 0.24910 Eigenvalues --- 0.25055 0.25183 0.25271 0.25851 0.26252 Eigenvalues --- 0.27070 0.28307 0.32086 0.33417 0.34080 Eigenvalues --- 0.34366 0.34603 0.34948 0.35216 0.35316 Eigenvalues --- 0.35359 0.35379 0.35458 0.35537 0.35684 Eigenvalues --- 0.35851 0.35937 0.36393 0.36573 0.39430 Eigenvalues --- 0.39889 0.40542 0.40978 0.41737 0.42358 Eigenvalues --- 0.43379 0.43674 0.44567 0.45341 0.45495 Eigenvalues --- 0.46176 0.46555 0.46637 0.47098 0.48809 Eigenvalues --- 0.49209 0.51034 0.51529 0.52122 0.52170 Eigenvalues --- 0.53689 0.54281 0.54325 0.55747 0.56657 Eigenvalues --- 0.60019 0.66003 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.40041861D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86028 0.13972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 0.00000 -0.00000 0.00000 0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 -0.00000 -0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 -0.00000 0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 -0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 -0.00000 0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 -0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 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1.78407 0.00000 -0.00000 0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 -0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 -0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 -0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 -0.00000 0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 -0.00000 0.00000 1.96482 A16 1.87598 -0.00000 -0.00000 0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 -0.00000 0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 -0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 -0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 -0.00000 0.00000 1.83703 A22 1.94608 -0.00000 -0.00000 0.00000 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0.00000 0.07856 D59 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 0.00000 0.00000 0.00000 0.00000 -0.06450 D61 0.07407 -0.00000 -0.00000 -0.00000 -0.00000 0.07407 D62 -3.13456 -0.00000 0.00000 0.00000 0.00000 -3.13456 D63 -3.11214 0.00000 -0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 -0.00000 0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 -0.00000 0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 -0.00000 0.00000 -0.04220 D68 3.02227 0.00000 0.00000 -0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 -0.00000 0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 -0.00000 0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 -0.00000 0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 -0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13808 D77 -3.12176 0.00000 -0.00000 -0.00000 -0.00000 -3.12176 D78 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D79 -3.05865 -0.00000 -0.00001 -0.00000 -0.00001 -3.05866 D80 0.08222 -0.00000 -0.00001 -0.00000 -0.00001 0.08221 D81 0.09582 -0.00000 -0.00001 -0.00000 -0.00001 0.09581 D82 -3.04649 -0.00000 -0.00001 -0.00000 -0.00001 -3.04650 D83 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 -0.00000 0.00000 -0.00000 0.01073 D85 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 -0.00000 0.00000 -0.00000 -3.13014 D87 3.13889 0.00000 0.00000 -0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 -0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.274011D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184431 5.341901 7.723887 2 9 0 -0.328878 7.423302 1.449471 3 9 0 2.957717 10.173409 4.813211 4 8 0 2.719056 5.928616 5.038504 5 1 0 1.768676 5.754293 5.013082 6 7 0 5.161028 6.085104 1.612894 7 7 0 4.922069 8.146527 2.519088 8 7 0 4.749611 7.189712 3.458748 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172082 15.948277 11 6 0 5.165707 7.432952 1.435018 12 6 0 4.891457 5.970681 2.898520 13 6 0 4.419330 7.539636 4.816293 14 6 0 2.921002 7.321133 5.138649 15 6 0 2.018442 8.108160 4.122804 16 6 0 1.206824 7.407820 3.224551 17 6 0 0.446491 8.112705 2.301814 18 6 0 0.412216 9.511253 2.296261 19 6 0 1.251843 10.166434 3.164304 20 6 0 2.058526 9.501078 4.040547 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206128 7.113952 7.600575 23 6 0 1.742509 5.489932 9.354478 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090052 6.428872 12.153202 27 6 0 0.738513 6.903638 13.406876 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730455 9.168732 12.535508 30 6 0 1.081585 8.683768 11.286011 31 6 0 0.192910 8.772493 14.897274 32 1 0 5.360168 7.903623 0.480965 33 1 0 4.789281 5.054063 3.461048 34 1 0 1.200430 6.325470 3.177419 35 1 0 -0.315445 10.020253 1.666422 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573563 4.608205 9.957102 38 1 0 1.234961 5.361447 12.023385 39 1 0 0.606528 6.217302 14.236252 40 1 0 0.589252 10.232910 12.691106 41 1 0 1.219014 9.363423 10.452484 42 1 0 4.679704 8.586971 4.956609 43 1 0 5.002336 6.920853 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072287 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459220 4.580649 0.966570 0.000000 6 N 6.837888 5.653012 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205247 4.224028 10 N 9.356245 14.605650 11.591167 11.726143 11.608608 11 C 7.267075 5.494612 4.878269 4.608062 5.211550 12 C 5.568440 5.609078 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347240 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829001 18 C 7.069891 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811660 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397482 6.635871 4.446765 4.349516 24 C 2.561639 8.535723 6.096085 4.904036 4.844940 25 C 3.995035 9.758849 7.092428 6.362737 6.280249 26 C 4.690203 10.843068 8.448976 7.315931 7.203951 27 C 6.068448 12.016194 9.458718 8.654644 8.534519 28 C 6.772421 12.217505 9.308615 9.142593 9.036829 29 C 6.317466 11.272486 8.099627 8.405829 8.326056 30 C 5.007302 10.016772 6.901887 7.021647 6.957267 31 C 8.197109 13.525383 10.549647 10.567138 10.454178 32 H 8.313101 5.790851 5.449041 5.625592 6.169158 33 H 5.003988 5.987928 5.602738 2.745731 3.467446 34 H 4.754580 2.555353 4.535471 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109061 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160995 7.703700 5.219985 5.078870 38 H 4.403131 10.885978 8.837957 7.163294 7.041558 39 H 6.757736 12.877547 10.486781 9.441646 9.307623 40 H 7.151211 11.623735 8.226445 9.034674 8.966667 41 H 4.954786 9.338859 5.956557 6.584770 6.550957 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919468 6.716571 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043369 0.000000 10 N 15.579912 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956991 4.649813 12.061122 16 C 4.470206 3.853104 3.557212 5.578961 12.911980 17 C 5.178092 4.480977 4.550522 6.622342 13.698512 18 C 5.895481 4.717086 5.055089 6.863036 13.665912 19 C 5.860533 4.238736 4.602385 6.137010 12.893874 20 C 5.214201 3.514189 3.594835 5.044138 12.106642 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993101 6.833121 2.306966 7.774264 24 C 8.886525 8.038812 7.016728 1.344024 6.863079 25 C 10.307780 9.344275 8.378399 2.437870 5.391418 26 C 11.304385 10.509560 9.463867 3.719525 4.832095 27 C 12.622466 11.729913 10.730144 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183687 10.906109 10.122139 4.213288 3.512867 30 C 10.814995 9.586287 8.772267 2.828216 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265190 4.195265 3.663706 5.786939 13.148944 35 H 6.743888 5.627561 6.072824 7.771356 14.308608 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202007 8.891359 7.679847 3.344098 7.715644 38 H 11.149709 10.568023 9.436542 4.079266 5.631481 39 H 13.420511 12.634783 11.587290 5.824592 3.487690 40 H 12.681964 11.251500 10.573839 4.850749 3.494646 41 H 10.218864 8.839244 8.130342 2.460147 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573021 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571973 3.621956 23 C 8.843724 7.199055 5.653474 4.745035 5.856763 24 C 9.040726 7.621860 5.697487 4.798784 5.769158 25 C 10.401988 9.046221 7.014427 6.164965 7.040206 26 C 11.510804 10.015477 8.133149 7.304277 8.256465 27 C 12.775195 11.337676 9.367551 8.561608 9.448973 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079126 10.973287 8.709078 7.932569 8.576557 30 C 10.737163 9.603436 7.369317 6.559748 7.247108 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669985 7.917597 6.566550 5.691490 6.818111 38 H 11.482831 9.849076 8.174771 7.354094 8.401039 39 H 13.643149 12.122938 10.248007 9.452070 10.385119 40 H 12.469292 11.513918 9.161654 8.423486 8.942760 41 H 10.030842 9.058692 6.733117 5.941764 6.502278 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091052 5.468893 4.288817 23 C 6.445250 7.635356 8.231593 7.773587 6.665359 24 C 6.550289 7.636255 8.001428 7.379631 6.304620 25 C 7.853035 8.849479 9.092335 8.412444 7.412322 26 C 8.982916 10.014955 10.349871 9.736315 8.728778 27 C 10.205550 11.174503 11.417175 10.761952 9.809039 28 C 10.437106 11.304758 11.376384 10.632534 9.758427 29 C 9.487974 10.291955 10.249916 9.438576 8.604568 30 C 8.162773 9.024703 9.052536 8.257688 7.356572 31 C 11.795881 12.615278 12.624555 11.862841 11.039922 32 H 5.002335 5.244371 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300656 8.494424 9.169356 8.782910 7.692919 38 H 9.033710 10.134103 10.607297 10.078268 9.029978 39 H 11.092125 12.085073 12.387545 11.772855 10.809435 40 H 9.898393 10.604388 10.421369 9.550047 8.804914 41 H 7.487826 8.282180 8.197363 7.332357 6.468126 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471048 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648708 7.244077 8.689839 34 H 3.878484 4.604067 6.256838 6.591451 7.960652 35 H 6.018263 7.072417 9.157793 8.893054 9.919552 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220102 4.855481 2.719776 2.747602 2.166067 39 H 8.167302 6.884397 5.064705 4.657061 3.406995 40 H 6.949027 6.185119 5.912607 4.627199 3.407022 41 H 4.468342 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128623 5.933263 7.124244 43 H 2.775241 3.500330 5.244169 5.409438 6.721837 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515986 13.763678 13.980689 12.974851 11.647486 33 H 9.546096 10.897208 11.455162 10.758736 9.388920 34 H 8.977057 10.256190 10.628418 9.791774 8.445411 35 H 11.173451 12.192718 12.096097 10.952444 9.811951 36 H 6.257393 7.325874 7.312100 6.215275 4.918278 37 H 2.893349 4.226968 5.274263 5.306357 4.314888 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326701 9.474894 9.586128 8.565905 7.281289 43 H 7.730579 8.979880 9.340417 8.529132 7.205103 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817953 0.000000 35 H 13.299278 6.172360 7.344518 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834168 37 H 6.607027 10.723587 7.262117 7.003736 10.079384 38 H 4.580430 12.518285 9.275845 8.898407 11.461890 39 H 2.671523 14.650894 11.616952 11.075297 13.164844 40 H 2.675272 13.314457 11.386601 10.303003 11.063786 41 H 4.599810 10.895474 8.955309 7.883912 8.943203 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615629 2.225209 0.000000 39 H 8.328836 4.672845 2.454423 0.000000 40 H 6.535661 6.330952 4.959227 4.302660 0.000000 41 H 4.103693 4.794080 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497622 10.407587 8.902998 43 H 3.324282 6.077520 7.689548 9.801678 9.060995 41 42 43 41 H 0.000000 42 H 6.540940 0.000000 43 H 6.690935 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210847704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2176 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1784 1280. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000315 -0.000000033 -0.000000063 2 9 -0.000000653 -0.000000073 0.000000320 3 9 -0.000000471 0.000000166 0.000000003 4 8 -0.000000068 0.000000110 -0.000000115 5 1 -0.000000068 0.000000013 -0.000000002 6 7 -0.000000516 0.000000436 -0.000000428 7 7 -0.000000597 0.000000376 -0.000000331 8 7 -0.000000395 0.000000358 -0.000000333 9 7 0.000000216 -0.000000082 0.000000048 10 7 0.000000976 -0.000000472 0.000000326 11 6 -0.000000668 0.000000447 -0.000000373 12 6 -0.000000343 0.000000373 -0.000000385 13 6 -0.000000265 0.000000266 -0.000000288 14 6 -0.000000185 0.000000136 -0.000000113 15 6 -0.000000399 0.000000014 0.000000034 16 6 -0.000000451 0.000000027 0.000000101 17 6 -0.000000613 -0.000000001 0.000000236 18 6 -0.000000757 -0.000000063 0.000000281 19 6 -0.000000757 0.000000029 0.000000134 20 6 -0.000000563 0.000000047 0.000000060 21 6 -0.000000074 0.000000043 -0.000000061 22 6 0.000000122 -0.000000014 0.000000007 23 6 0.000000503 -0.000000111 -0.000000003 24 6 0.000000427 -0.000000125 0.000000036 25 6 0.000000545 -0.000000213 0.000000109 26 6 0.000000769 -0.000000253 0.000000091 27 6 0.000000881 -0.000000343 0.000000150 28 6 0.000000769 -0.000000348 0.000000222 29 6 0.000000551 -0.000000279 0.000000207 30 6 0.000000444 -0.000000232 0.000000149 31 6 0.000000872 -0.000000398 0.000000315 32 1 -0.000000831 0.000000484 -0.000000389 33 1 -0.000000189 0.000000341 -0.000000395 34 1 -0.000000344 0.000000018 0.000000088 35 1 -0.000000870 -0.000000095 0.000000391 36 1 -0.000000164 0.000000060 -0.000000014 37 1 0.000000665 -0.000000137 -0.000000015 38 1 0.000000853 -0.000000227 0.000000054 39 1 0.000001047 -0.000000357 0.000000161 40 1 0.000000463 -0.000000304 0.000000272 41 1 0.000000269 -0.000000189 0.000000166 42 1 -0.000000336 0.000000300 -0.000000285 43 1 -0.000000108 0.000000308 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000010 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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= -1 0 0 Eigenvalues --- 0.00071 0.00349 0.00463 0.00484 0.00916 Eigenvalues --- 0.01237 0.01501 0.01533 0.01708 0.01786 Eigenvalues --- 0.01818 0.01872 0.01963 0.02016 0.02058 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02237 Eigenvalues --- 0.02287 0.02294 0.02415 0.02481 0.02501 Eigenvalues --- 0.02560 0.03563 0.04644 0.04875 0.05355 Eigenvalues --- 0.05571 0.06187 0.06372 0.07290 0.07514 Eigenvalues --- 0.07946 0.08173 0.09471 0.12698 0.12981 Eigenvalues --- 0.15563 0.15665 0.15814 0.15976 0.15993 Eigenvalues --- 0.16001 0.16005 0.16010 0.16013 0.16124 Eigenvalues --- 0.16311 0.16761 0.19134 0.20733 0.22035 Eigenvalues --- 0.22622 0.22932 0.23246 0.23586 0.23793 Eigenvalues --- 0.23946 0.24433 0.24602 0.24841 0.24911 Eigenvalues --- 0.25054 0.25188 0.25274 0.25851 0.26237 Eigenvalues --- 0.27048 0.28323 0.32092 0.33418 0.34044 Eigenvalues --- 0.34361 0.34613 0.34950 0.35218 0.35317 Eigenvalues --- 0.35358 0.35378 0.35458 0.35537 0.35681 Eigenvalues --- 0.35854 0.35936 0.36352 0.36588 0.39416 Eigenvalues --- 0.39947 0.40491 0.40954 0.41739 0.42359 Eigenvalues --- 0.43381 0.43650 0.44552 0.45326 0.45498 Eigenvalues --- 0.46170 0.46550 0.46638 0.47081 0.48811 Eigenvalues --- 0.49211 0.51023 0.51545 0.52138 0.52218 Eigenvalues --- 0.53681 0.54246 0.54291 0.55753 0.56654 Eigenvalues --- 0.60006 0.65915 1.26377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.50610327D-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= 7.05100916D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 -0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 -0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 -0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 -0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 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-3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D78 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05866 0.00000 0.00000 0.00002 0.00002 -3.05864 D80 0.08221 0.00000 0.00000 0.00002 0.00002 0.08224 D81 0.09581 0.00000 0.00000 0.00002 0.00002 0.09584 D82 -3.04650 0.00000 0.00000 0.00002 0.00002 -3.04648 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.014130D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184424 5.341901 7.723886 2 9 0 -0.328876 7.423314 1.449467 3 9 0 2.957724 10.173408 4.813212 4 8 0 2.719050 5.928616 5.038503 5 1 0 1.768669 5.754296 5.013080 6 7 0 5.161025 6.085097 1.612896 7 7 0 4.922072 8.146521 2.519089 8 7 0 4.749610 7.189706 3.458750 9 7 0 1.884174 7.712825 8.753834 10 7 0 -0.102150 9.172080 15.948278 11 6 0 5.165708 7.432945 1.435019 12 6 0 4.891453 5.970675 2.898521 13 6 0 4.419329 7.539630 4.816294 14 6 0 2.921000 7.321132 5.138648 15 6 0 2.018444 8.108163 4.122803 16 6 0 1.206825 7.407826 3.224550 17 6 0 0.446494 8.112714 2.301812 18 6 0 0.412224 9.511262 2.296260 19 6 0 1.251852 10.166440 3.164305 20 6 0 2.058532 9.501081 4.040548 21 6 0 2.569985 7.837819 6.475866 22 6 0 2.206125 7.113952 7.600574 23 6 0 1.742503 5.489933 9.354477 24 6 0 1.633561 6.829453 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090078 6.428874 12.153208 27 6 0 0.738539 6.903639 13.406882 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730430 9.168729 12.535503 30 6 0 1.081560 8.683766 11.286006 31 6 0 0.192910 8.772491 14.897275 32 1 0 5.360172 7.903616 0.480967 33 1 0 4.789274 5.054057 3.461048 34 1 0 1.200427 6.325476 3.177417 35 1 0 -0.315436 10.020265 1.666420 36 1 0 2.582198 8.914535 6.607938 37 1 0 1.573554 4.608206 9.957100 38 1 0 1.235010 5.361452 12.023396 39 1 0 0.606576 6.217305 14.236263 40 1 0 0.589206 10.232905 12.691096 41 1 0 1.218969 9.363419 10.452474 42 1 0 4.679707 8.586965 4.956610 43 1 0 5.002333 6.920846 5.503855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072290 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653013 5.640111 4.209812 4.814433 7 N 6.515406 5.407363 3.637298 4.014954 4.678320 8 N 5.309044 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637747 4.768174 4.205248 4.224029 10 N 9.356245 14.605653 11.591168 11.726143 11.608608 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568439 5.609078 5.006827 3.049693 3.777560 13 C 4.275383 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046560 2.347239 3.638398 2.786632 2.499734 17 C 6.332194 1.342744 4.106077 4.174239 3.829002 18 C 7.069893 2.371879 3.640475 5.067218 4.830719 19 C 6.703405 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660184 4.206490 2.869202 2.955530 23 C 1.695887 8.397485 6.635871 4.446765 4.349517 24 C 2.561639 8.535726 6.096085 4.904036 4.844941 25 C 3.995034 9.758852 7.092428 6.362737 6.280250 26 C 4.690203 10.843081 8.448975 7.315931 7.203955 27 C 6.068448 12.016206 9.458717 8.654644 8.534522 28 C 6.772421 12.217507 9.308616 9.142593 9.036829 29 C 6.317466 11.272479 8.099629 8.405829 8.326052 30 C 5.007302 10.016764 6.901890 7.021647 6.957263 31 C 8.197109 13.525386 10.549649 10.567138 10.454178 32 H 8.313100 5.790851 5.449043 5.625592 6.169158 33 H 5.003986 5.987929 5.602738 2.745731 3.467447 34 H 4.754582 2.555353 4.535472 2.434616 2.004695 35 H 8.051662 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108020 2.224146 3.376028 3.632149 37 H 2.428728 9.160998 7.703700 5.219985 5.078871 38 H 4.403130 10.885999 8.837953 7.163294 7.041566 39 H 6.757736 12.877565 10.486779 9.441647 9.307629 40 H 7.151211 11.623721 8.226450 9.034674 8.966661 41 H 4.954785 9.338841 5.956561 6.584770 6.550950 42 H 4.941122 6.224150 2.345760 3.304194 4.062184 43 H 3.919466 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649814 12.061123 16 C 4.470206 3.853104 3.557212 5.578962 12.911982 17 C 5.178092 4.480977 4.550522 6.622343 13.698515 18 C 5.895482 4.717086 5.055089 6.863038 13.665915 19 C 5.860534 4.238737 4.602385 6.137011 12.893877 20 C 5.214202 3.514190 3.594836 5.044138 12.106644 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861046 1.338772 8.902145 23 C 8.483666 7.993100 6.833119 2.306966 7.774264 24 C 8.886524 8.038811 7.016727 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304379 10.509555 9.463860 3.719524 4.832095 27 C 12.622461 11.729908 10.730138 4.859847 3.508743 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183691 10.906114 10.122144 4.213289 3.512867 30 C 10.814998 9.586292 8.772272 2.828217 4.834915 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029078 34 H 4.265190 4.195264 3.663706 5.786940 13.148945 35 H 6.743888 5.627561 6.072824 7.771358 14.308612 36 H 6.293371 4.773211 4.194055 2.556602 9.721831 37 H 9.202006 8.891359 7.679846 3.344098 7.715643 38 H 11.149699 10.568012 9.436530 4.079265 5.631481 39 H 13.420503 12.634776 11.587282 5.824591 3.487690 40 H 12.681970 11.251509 10.573847 4.850750 3.494646 41 H 10.218872 8.839254 8.130352 2.460149 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573020 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741252 5.127845 4.378333 2.808005 19 C 5.077469 5.560736 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165823 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582134 2.571974 3.621957 23 C 8.843723 7.199053 5.653473 4.745035 5.856764 24 C 9.040725 7.621859 5.697485 4.798784 5.769160 25 C 10.401987 9.046220 7.014425 6.164965 7.040207 26 C 11.510799 10.015470 8.133142 7.304276 8.256469 27 C 12.775191 11.337671 9.367545 8.561608 9.448976 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079130 10.973290 8.709083 7.932570 8.576555 30 C 10.737167 9.603440 7.369323 6.559750 7.247106 31 C 14.413724 13.186986 11.000397 10.236196 10.948203 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710361 6.204293 5.460421 3.890622 36 H 5.968981 5.268658 2.911254 2.193749 2.672817 37 H 9.669984 7.917596 6.566549 5.691490 6.818112 38 H 11.482822 9.849065 8.174758 7.354091 8.401045 39 H 13.643142 12.122929 10.247997 9.452068 10.385124 40 H 12.469299 11.513925 9.161663 8.423488 8.942757 41 H 10.030851 9.058701 6.733129 5.941766 6.502273 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498283 5.671923 6.091053 5.468894 4.288817 23 C 6.445252 7.635359 8.231595 7.773589 6.665360 24 C 6.550291 7.636257 8.001430 7.379633 6.304621 25 C 7.853037 8.849481 9.092338 8.412446 7.412323 26 C 8.982924 10.014965 10.349881 9.736322 8.728781 27 C 10.205557 11.174513 11.417185 10.761959 9.809042 28 C 10.437107 11.304760 11.376386 10.632536 9.758429 29 C 9.487971 10.291949 10.249912 9.438573 8.604567 30 C 8.162769 9.024697 9.052530 8.257685 7.356571 31 C 11.795883 12.615280 12.624558 11.862843 11.039924 32 H 5.002335 5.244372 5.510173 5.403607 5.111100 33 H 4.293029 5.436814 6.354681 6.223975 5.250599 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300658 8.494426 9.169358 8.782911 7.692920 38 H 9.033722 10.134120 10.607312 10.078278 9.029982 39 H 11.092136 12.085087 12.387559 11.772864 10.809439 40 H 9.898385 10.604377 10.421359 9.550041 8.804912 41 H 7.487815 8.282166 8.197349 7.332349 6.468123 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737232 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270452 2.798770 29 C 6.471050 5.545567 4.967572 3.758866 2.422688 30 C 5.105730 4.160694 3.790544 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826902 9.881931 10.034136 11.375501 33 H 4.665158 5.296366 6.648706 7.244075 8.689837 34 H 3.878484 4.604068 6.256840 6.591453 7.960654 35 H 6.018264 7.072418 9.157796 8.893057 9.919556 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220099 4.855479 2.719777 2.747602 2.166067 39 H 8.167301 6.884396 5.064706 4.657061 3.406995 40 H 6.949029 6.185120 5.912606 4.627199 3.407022 41 H 4.468345 3.764028 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128621 5.933262 7.124243 43 H 2.775240 3.500328 5.244167 5.409435 6.721834 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515981 13.763674 13.980689 12.974855 11.647490 33 H 9.546089 10.897202 11.455160 10.758739 9.388924 34 H 8.977065 10.256197 10.628420 9.791770 8.445406 35 H 11.173463 12.192730 12.096100 10.952438 9.811944 36 H 6.257391 7.325873 7.312100 6.215278 4.918281 37 H 2.893350 4.226968 5.274262 5.306354 4.314886 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326693 9.474887 9.586128 8.565912 7.281297 43 H 7.730567 8.979870 9.340416 8.529139 7.205111 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874028 4.162546 0.000000 34 H 12.014909 5.202389 3.817954 0.000000 35 H 13.299281 6.172360 7.344519 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607025 10.723586 7.262116 7.003738 10.079387 38 H 4.580430 12.518276 9.275833 8.898420 11.461909 39 H 2.671523 14.650888 11.616943 11.075308 13.164861 40 H 2.675272 13.314465 11.386607 10.302994 11.063773 41 H 4.599810 10.895482 8.955317 7.883901 8.943186 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714265 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615625 2.225212 0.000000 39 H 8.328834 4.672845 2.454424 0.000000 40 H 6.535666 6.330949 4.959228 4.302660 0.000000 41 H 4.103698 4.794077 4.299278 4.958843 2.482748 42 H 2.689560 7.105182 8.497607 10.407576 8.903010 43 H 3.324282 6.077518 7.689528 9.801663 9.061008 41 42 43 41 H 0.000000 42 H 6.540955 0.000000 43 H 6.690951 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210249503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000020 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2541 1426. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2520 1731. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000319 -0.000000011 -0.000000075 2 9 -0.000000676 -0.000000095 0.000000292 3 9 -0.000000527 0.000000120 -0.000000037 4 8 -0.000000071 0.000000119 -0.000000120 5 1 -0.000000068 0.000000012 -0.000000001 6 7 -0.000000516 0.000000439 -0.000000421 7 7 -0.000000600 0.000000390 -0.000000316 8 7 -0.000000389 0.000000346 -0.000000349 9 7 0.000000221 -0.000000063 0.000000011 10 7 0.000000977 -0.000000472 0.000000323 11 6 -0.000000670 0.000000430 -0.000000377 12 6 -0.000000347 0.000000377 -0.000000375 13 6 -0.000000263 0.000000278 -0.000000282 14 6 -0.000000191 0.000000108 -0.000000093 15 6 -0.000000402 0.000000094 0.000000027 16 6 -0.000000427 0.000000003 0.000000134 17 6 -0.000000623 -0.000000032 0.000000229 18 6 -0.000000750 -0.000000002 0.000000280 19 6 -0.000000703 -0.000000026 0.000000204 20 6 -0.000000529 0.000000087 0.000000060 21 6 -0.000000078 0.000000064 -0.000000052 22 6 0.000000129 -0.000000021 -0.000000016 23 6 0.000000506 -0.000000115 -0.000000006 24 6 0.000000428 -0.000000143 0.000000058 25 6 0.000000543 -0.000000193 0.000000103 26 6 0.000000760 -0.000000253 0.000000113 27 6 0.000000865 -0.000000297 0.000000163 28 6 0.000000768 -0.000000337 0.000000221 29 6 0.000000554 -0.000000309 0.000000245 30 6 0.000000441 -0.000000217 0.000000173 31 6 0.000000889 -0.000000422 0.000000258 32 1 -0.000000832 0.000000486 -0.000000389 33 1 -0.000000187 0.000000348 -0.000000401 34 1 -0.000000346 0.000000009 0.000000083 35 1 -0.000000889 -0.000000090 0.000000376 36 1 -0.000000165 0.000000043 -0.000000011 37 1 0.000000664 -0.000000151 -0.000000005 38 1 0.000000843 -0.000000242 0.000000049 39 1 0.000001039 -0.000000357 0.000000151 40 1 0.000000475 -0.000000317 0.000000269 41 1 0.000000279 -0.000000189 0.000000167 42 1 -0.000000341 0.000000292 -0.000000287 43 1 -0.000000109 0.000000311 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001039 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000009 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 Trust test= 0.00D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 -1 0 0 Eigenvalues --- 0.00070 0.00347 0.00463 0.00484 0.00918 Eigenvalues --- 0.01238 0.01501 0.01532 0.01709 0.01786 Eigenvalues --- 0.01819 0.01866 0.01972 0.02017 0.02055 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02177 0.02200 0.02207 0.02228 Eigenvalues --- 0.02288 0.02295 0.02416 0.02481 0.02501 Eigenvalues --- 0.02562 0.03561 0.04646 0.04876 0.05354 Eigenvalues --- 0.05569 0.06174 0.06373 0.07283 0.07522 Eigenvalues --- 0.07946 0.08175 0.09475 0.12697 0.12969 Eigenvalues --- 0.15559 0.15666 0.15822 0.15977 0.15993 Eigenvalues --- 0.16001 0.16005 0.16010 0.16014 0.16126 Eigenvalues --- 0.16307 0.16740 0.19140 0.20714 0.22037 Eigenvalues --- 0.22624 0.22937 0.23254 0.23585 0.23789 Eigenvalues --- 0.23943 0.24434 0.24608 0.24851 0.24910 Eigenvalues --- 0.25054 0.25191 0.25278 0.25851 0.26214 Eigenvalues --- 0.27062 0.28330 0.32093 0.33425 0.34066 Eigenvalues --- 0.34368 0.34612 0.34951 0.35219 0.35317 Eigenvalues --- 0.35358 0.35378 0.35458 0.35537 0.35684 Eigenvalues --- 0.35854 0.35937 0.36380 0.36592 0.39410 Eigenvalues --- 0.39913 0.40506 0.40966 0.41740 0.42359 Eigenvalues --- 0.43372 0.43661 0.44557 0.45336 0.45501 Eigenvalues --- 0.46168 0.46548 0.46639 0.47066 0.48820 Eigenvalues --- 0.49228 0.51026 0.51532 0.52140 0.52217 Eigenvalues --- 0.53693 0.54190 0.54290 0.55737 0.56641 Eigenvalues --- 0.60018 0.65960 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.04858238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.95527419D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 -0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 0.00000 0.00000 0.00000 0.00000 1.98103 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10894 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-3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00001 -0.00001 -3.12176 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05864 -0.00000 0.00000 -0.00005 -0.00005 -3.05868 D80 0.08224 -0.00000 0.00000 -0.00005 -0.00005 0.08219 D81 0.09584 -0.00000 0.00000 -0.00005 -0.00005 0.09579 D82 -3.04648 -0.00000 0.00000 -0.00005 -0.00005 -3.04652 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.526106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184436 5.341901 7.723888 2 9 0 -0.328878 7.423289 1.449472 3 9 0 2.957708 10.173409 4.813209 4 8 0 2.719063 5.928616 5.038505 5 1 0 1.768683 5.754290 5.013083 6 7 0 5.161030 6.085111 1.612893 7 7 0 4.922067 8.146534 2.519087 8 7 0 4.749612 7.189718 3.458748 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102149 9.172084 15.948277 11 6 0 5.165706 7.432959 1.435017 12 6 0 4.891461 5.970688 2.898519 13 6 0 4.419330 7.539641 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018441 8.108157 4.122804 16 6 0 1.206825 7.407814 3.224552 17 6 0 0.446489 8.112695 2.301815 18 6 0 0.412209 9.511243 2.296261 19 6 0 1.251834 10.166427 3.164304 20 6 0 2.058519 9.501075 4.040547 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206130 7.113952 7.600575 23 6 0 1.742513 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090025 6.428870 12.153196 27 6 0 0.738486 6.903636 13.406870 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730482 9.168735 12.535514 30 6 0 1.081611 8.683771 11.286017 31 6 0 0.192911 8.772494 14.897274 32 1 0 5.360166 7.903630 0.480964 33 1 0 4.789287 5.054070 3.461047 34 1 0 1.200435 6.325463 3.177421 35 1 0 -0.315455 10.020240 1.666422 36 1 0 2.582194 8.914536 6.607938 37 1 0 1.573570 4.608204 9.957103 38 1 0 1.234911 5.361443 12.023375 39 1 0 0.606481 6.217298 14.236241 40 1 0 0.589299 10.232915 12.691117 41 1 0 1.219061 9.363427 10.452495 42 1 0 4.679701 8.586978 4.956607 43 1 0 5.002339 6.920861 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653010 5.640109 4.209812 4.814432 7 N 6.515409 5.407364 3.637297 4.014955 4.678320 8 N 5.309047 5.466516 3.734688 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205248 4.224029 10 N 9.356246 14.605650 11.591165 11.726143 11.608609 11 C 7.267076 5.494611 4.878269 4.608063 5.211550 12 C 5.568442 5.609075 5.006826 3.049693 3.777559 13 C 4.275386 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347240 3.638398 2.786631 2.499733 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069889 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860497 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758848 7.092428 6.362737 6.280249 26 C 4.690203 10.843056 8.448978 7.315931 7.203947 27 C 6.068448 12.016183 9.458719 8.654644 8.534516 28 C 6.772422 12.217504 9.308614 9.142594 9.036829 29 C 6.317467 11.272495 8.099623 8.405829 8.326060 30 C 5.007303 10.016782 6.901884 7.021647 6.957272 31 C 8.197110 13.525383 10.549646 10.567138 10.454179 32 H 8.313102 5.790851 5.449041 5.625593 6.169158 33 H 5.003989 5.987925 5.602737 2.745730 3.467445 34 H 4.754579 2.555353 4.535472 2.434616 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108022 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703699 5.219985 5.078870 38 H 4.403131 10.885957 8.837960 7.163295 7.041550 39 H 6.757737 12.877530 10.486783 9.441646 9.307618 40 H 7.151212 11.623752 8.226440 9.034674 8.966673 41 H 4.954786 9.338879 5.956551 6.584771 6.550966 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919471 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579912 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809077 14.334617 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398184 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649813 12.061121 16 C 4.470204 3.853105 3.557211 5.578960 12.911980 17 C 5.178090 4.480977 4.550522 6.622341 13.698512 18 C 5.895479 4.717087 5.055088 6.863036 13.665911 19 C 5.860532 4.238737 4.602384 6.137009 12.893872 20 C 5.214200 3.514190 3.594835 5.044137 12.106641 21 C 5.782214 4.613426 3.778069 2.382246 9.932126 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038813 7.016730 1.344024 6.863079 25 C 10.307781 9.344275 8.378400 2.437870 5.391419 26 C 11.304390 10.509566 9.463873 3.719526 4.832095 27 C 12.622470 11.729918 10.730149 4.859848 3.508743 28 C 13.031860 11.915384 11.032620 5.061391 2.592652 29 C 12.183683 10.906104 10.122134 4.213287 3.512867 30 C 10.814991 9.586282 8.772262 2.828214 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265188 4.195265 3.663705 5.786939 13.148944 35 H 6.743886 5.627562 6.072823 7.771355 14.308607 36 H 6.293370 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891361 7.679849 3.344098 7.715646 38 H 11.149719 10.568034 9.436554 4.079268 5.631481 39 H 13.420518 12.634791 11.587299 5.824593 3.487690 40 H 12.681957 11.251491 10.573830 4.850748 3.494646 41 H 10.218856 8.839233 8.130332 2.460145 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001051 43 H 3.982867 3.227622 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784428 2.562891 1.570340 0.000000 16 C 4.344630 3.968396 3.587646 2.570931 1.398591 17 C 4.846070 4.970114 4.736503 3.846742 2.405630 18 C 5.258968 5.741249 5.127845 4.378333 2.808004 19 C 5.077468 5.560733 4.434197 3.844459 2.396431 20 C 4.551977 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653476 4.745035 5.856762 24 C 9.040727 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014428 6.164965 7.040205 26 C 11.510810 10.015483 8.133157 7.304279 8.256462 27 C 12.775199 11.337682 9.367557 8.561609 9.448970 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079122 10.973283 8.709072 7.932568 8.576559 30 C 10.737159 9.603432 7.369311 6.559747 7.247110 31 C 14.413723 13.186987 11.000397 10.236195 10.948201 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176477 34 H 4.470558 3.718511 3.810698 2.792514 2.177356 35 H 6.065533 6.710358 6.204292 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193749 2.672818 37 H 9.669986 7.917598 6.566552 5.691490 6.818110 38 H 11.482842 9.849088 8.174785 7.354097 8.401034 39 H 13.643156 12.122946 10.248017 9.452071 10.385114 40 H 12.469284 11.513911 9.161644 8.423484 8.942764 41 H 10.030833 9.058683 6.733104 5.941761 6.502284 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445248 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982909 10.014945 10.349861 9.736308 8.728775 27 C 10.205544 11.174495 11.417167 10.761946 9.809036 28 C 10.437105 11.304757 11.376382 10.632532 9.758426 29 C 9.487980 10.291962 10.249923 9.438579 8.604569 30 C 8.162779 9.024711 9.052543 8.257692 7.356574 31 C 11.795881 12.615278 12.624554 11.862839 11.039921 32 H 5.002334 5.244371 5.510173 5.403606 5.111099 33 H 4.293026 5.436810 6.354678 6.223972 5.250597 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950842 4.873077 4.863687 3.898167 2.685100 37 H 7.300654 8.494422 9.169354 8.782908 7.692918 38 H 9.033698 10.134087 10.607281 10.078259 9.029974 39 H 11.092116 12.085059 12.387532 11.772846 10.809431 40 H 9.898403 10.604401 10.421382 9.550054 8.804916 41 H 7.487838 8.282196 8.197378 7.332367 6.468130 42 H 4.056022 5.019259 5.113042 4.178192 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471046 5.545565 4.967574 3.758866 2.422688 30 C 5.105727 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665157 5.296367 6.648710 7.244078 8.689840 34 H 3.878484 4.604067 6.256836 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220105 4.855482 2.719775 2.747603 2.166067 39 H 8.167304 6.884398 5.064705 4.657061 3.406995 40 H 6.949024 6.185118 5.912609 4.627199 3.407022 41 H 4.468338 3.764025 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933265 7.124245 43 H 2.775241 3.500331 5.244173 5.409440 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515991 13.763682 13.980689 12.974847 11.647482 33 H 9.546102 10.897214 11.455163 10.758733 9.388916 34 H 8.977050 10.256184 10.628418 9.791780 8.445417 35 H 11.173439 12.192708 12.096096 10.952452 9.811960 36 H 6.257395 7.325875 7.312099 6.215273 4.918275 37 H 2.893348 4.226969 5.274265 5.306359 4.314890 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326710 9.474901 9.586128 8.565898 7.281281 43 H 7.730590 8.979890 9.340418 8.529125 7.205095 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014908 5.202389 3.817950 0.000000 35 H 13.299276 6.172359 7.344516 4.269943 0.000000 36 H 8.627974 6.802858 5.447695 4.514532 5.834169 37 H 6.607028 10.723588 7.262119 7.003734 10.079382 38 H 4.580430 12.518294 9.275857 8.898394 11.461871 39 H 2.671523 14.650901 11.616961 11.075287 13.164828 40 H 2.675272 13.314449 11.386594 10.303013 11.063801 41 H 4.599810 10.895466 8.955301 7.883925 8.943221 42 H 10.907912 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615632 2.225205 0.000000 39 H 8.328838 4.672844 2.454423 0.000000 40 H 6.535657 6.330955 4.959227 4.302660 0.000000 41 H 4.103687 4.794083 4.299278 4.958842 2.482748 42 H 2.689558 7.105184 8.497638 10.407599 8.902984 43 H 3.324281 6.077522 7.689569 9.801693 9.060981 41 42 43 41 H 0.000000 42 H 6.540923 0.000000 43 H 6.690918 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211196804 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3237 1117. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3208 998. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000331 -0.000000058 -0.000000100 2 9 -0.000000639 -0.000000060 0.000000335 3 9 -0.000000457 0.000000166 0.000000001 4 8 -0.000000134 0.000000050 -0.000000112 5 1 0.000000000 0.000000026 0.000000002 6 7 -0.000000516 0.000000418 -0.000000396 7 7 -0.000000630 0.000000361 -0.000000360 8 7 -0.000000390 0.000000342 -0.000000288 9 7 0.000000231 -0.000000099 0.000000006 10 7 0.000000973 -0.000000472 0.000000331 11 6 -0.000000643 0.000000491 -0.000000389 12 6 -0.000000356 0.000000361 -0.000000412 13 6 -0.000000242 0.000000253 -0.000000282 14 6 -0.000000154 0.000000194 -0.000000109 15 6 -0.000000399 0.000000048 0.000000050 16 6 -0.000000471 0.000000028 0.000000082 17 6 -0.000000636 -0.000000054 0.000000212 18 6 -0.000000747 -0.000000033 0.000000280 19 6 -0.000000702 0.000000004 0.000000174 20 6 -0.000000633 0.000000059 0.000000031 21 6 -0.000000089 0.000000014 -0.000000042 22 6 0.000000121 0.000000056 0.000000002 23 6 0.000000499 -0.000000116 0.000000021 24 6 0.000000409 -0.000000104 0.000000023 25 6 0.000000552 -0.000000213 0.000000117 26 6 0.000000765 -0.000000263 0.000000105 27 6 0.000000891 -0.000000341 0.000000171 28 6 0.000000767 -0.000000344 0.000000224 29 6 0.000000540 -0.000000278 0.000000191 30 6 0.000000439 -0.000000206 0.000000165 31 6 0.000000877 -0.000000403 0.000000297 32 1 -0.000000831 0.000000484 -0.000000386 33 1 -0.000000191 0.000000354 -0.000000395 34 1 -0.000000341 0.000000028 0.000000089 35 1 -0.000000879 -0.000000099 0.000000389 36 1 -0.000000156 0.000000047 -0.000000026 37 1 0.000000661 -0.000000154 -0.000000002 38 1 0.000000859 -0.000000229 0.000000056 39 1 0.000001049 -0.000000354 0.000000156 40 1 0.000000463 -0.000000316 0.000000270 41 1 0.000000263 -0.000000197 0.000000169 42 1 -0.000000332 0.000000288 -0.000000280 43 1 -0.000000123 0.000000318 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001049 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 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= -5.82D-11 DEPred=-3.53D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00071 0.00349 0.00459 0.00485 0.00912 Eigenvalues --- 0.01236 0.01502 0.01532 0.01708 0.01786 Eigenvalues --- 0.01818 0.01874 0.01963 0.02017 0.02060 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02240 Eigenvalues --- 0.02287 0.02294 0.02416 0.02481 0.02501 Eigenvalues --- 0.02561 0.03565 0.04644 0.04877 0.05352 Eigenvalues --- 0.05564 0.06178 0.06372 0.07283 0.07514 Eigenvalues --- 0.07949 0.08175 0.09471 0.12684 0.12969 Eigenvalues --- 0.15561 0.15666 0.15812 0.15977 0.15993 Eigenvalues --- 0.16001 0.16004 0.16010 0.16014 0.16125 Eigenvalues --- 0.16303 0.16762 0.19141 0.20714 0.22036 Eigenvalues --- 0.22629 0.22931 0.23242 0.23583 0.23782 Eigenvalues --- 0.23941 0.24437 0.24610 0.24841 0.24910 Eigenvalues --- 0.25054 0.25196 0.25282 0.25851 0.26204 Eigenvalues --- 0.27050 0.28332 0.32093 0.33429 0.34041 Eigenvalues --- 0.34363 0.34621 0.34951 0.35219 0.35316 Eigenvalues --- 0.35358 0.35377 0.35458 0.35538 0.35686 Eigenvalues --- 0.35851 0.35936 0.36350 0.36602 0.39389 Eigenvalues --- 0.39938 0.40475 0.40950 0.41744 0.42359 Eigenvalues --- 0.43372 0.43648 0.44547 0.45329 0.45510 Eigenvalues --- 0.46163 0.46544 0.46639 0.47061 0.48830 Eigenvalues --- 0.49198 0.51031 0.51531 0.52143 0.52234 Eigenvalues --- 0.53695 0.54134 0.54293 0.55736 0.56640 Eigenvalues --- 0.60010 0.65902 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.72391149D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14669553D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 -0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 -0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 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0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 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-3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05868 0.00000 0.00000 0.00006 0.00006 -3.05862 D80 0.08219 0.00000 0.00000 0.00006 0.00006 0.08225 D81 0.09579 0.00000 0.00000 0.00006 0.00006 0.09585 D82 -3.04652 0.00000 0.00000 0.00006 0.00006 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.058591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184420 5.341901 7.723885 2 9 0 -0.328875 7.423321 1.449465 3 9 0 2.957728 10.173408 4.813213 4 8 0 2.719046 5.928616 5.038502 5 1 0 1.768665 5.754298 5.013079 6 7 0 5.161023 6.085094 1.612896 7 7 0 4.922074 8.146518 2.519090 8 7 0 4.749609 7.189703 3.458750 9 7 0 1.884174 7.712825 8.753834 10 7 0 -0.102150 9.172079 15.948279 11 6 0 5.165709 7.432942 1.435020 12 6 0 4.891450 5.970672 2.898521 13 6 0 4.419328 7.539627 4.816295 14 6 0 2.920999 7.321132 5.138648 15 6 0 2.018444 8.108165 4.122803 16 6 0 1.206825 7.407830 3.224548 17 6 0 0.446496 8.112719 2.301810 18 6 0 0.412228 9.511267 2.296258 19 6 0 1.251857 10.166443 3.164304 20 6 0 2.058535 9.501082 4.040548 21 6 0 2.569985 7.837819 6.475866 22 6 0 2.206123 7.113952 7.600574 23 6 0 1.742501 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090093 6.428875 12.153212 27 6 0 0.738554 6.903640 13.406886 28 6 0 0.555680 8.279161 13.604819 29 6 0 0.730415 9.168728 12.535500 30 6 0 1.081545 8.683765 11.286003 31 6 0 0.192910 8.772491 14.897275 32 1 0 5.360175 7.903613 0.480968 33 1 0 4.789268 5.054054 3.461048 34 1 0 1.200425 6.325479 3.177415 35 1 0 -0.315429 10.020271 1.666419 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573549 4.608206 9.957099 38 1 0 1.235037 5.361455 12.023402 39 1 0 0.606602 6.217307 14.236270 40 1 0 0.589180 10.232902 12.691091 41 1 0 1.218944 9.363416 10.452468 42 1 0 4.679708 8.586961 4.956612 43 1 0 5.002330 6.920841 5.503856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072291 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459221 4.580649 0.966570 0.000000 6 N 6.837886 5.653012 5.640111 4.209812 4.814433 7 N 6.515406 5.407363 3.637298 4.014954 4.678320 8 N 5.309043 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637749 4.768174 4.205248 4.224029 10 N 9.356245 14.605655 11.591169 11.726143 11.608607 11 C 7.267073 5.494612 4.878271 4.608062 5.211550 12 C 5.568438 5.609077 5.006828 3.049693 3.777560 13 C 4.275382 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046562 2.347239 3.638398 2.786632 2.499735 17 C 6.332196 1.342744 4.106077 4.174239 3.829002 18 C 7.069894 2.371879 3.640475 5.067218 4.830719 19 C 6.703406 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660185 4.206490 2.869202 2.955530 23 C 1.695887 8.397487 6.635871 4.446765 4.349518 24 C 2.561639 8.535729 6.096085 4.904036 4.844941 25 C 3.995034 9.758855 7.092429 6.362737 6.280250 26 C 4.690203 10.843089 8.448974 7.315931 7.203958 27 C 6.068448 12.016213 9.458717 8.654644 8.534525 28 C 6.772421 12.217509 9.308617 9.142593 9.036829 29 C 6.317466 11.272476 8.099631 8.405829 8.326050 30 C 5.007301 10.016760 6.901891 7.021647 6.957261 31 C 8.197108 13.525388 10.549649 10.567138 10.454178 32 H 8.313100 5.790851 5.449043 5.625592 6.169159 33 H 5.003985 5.987928 5.602738 2.745731 3.467447 34 H 4.754583 2.555353 4.535472 2.434616 2.004696 35 H 8.051664 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161000 7.703700 5.219985 5.078872 38 H 4.403130 10.886012 8.837951 7.163294 7.041570 39 H 6.757736 12.877576 10.486778 9.441647 9.307632 40 H 7.151211 11.623714 8.226452 9.034673 8.966657 41 H 4.954785 9.338832 5.956564 6.584769 6.550945 42 H 4.941121 6.224150 2.345760 3.304194 4.062184 43 H 3.919464 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537362 12 C 1.318557 2.208894 1.349079 6.809075 14.334616 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317293 2.956992 4.649815 12.061124 16 C 4.470206 3.853104 3.557211 5.578963 12.911983 17 C 5.178092 4.480977 4.550522 6.622345 13.698516 18 C 5.895481 4.717086 5.055088 6.863039 13.665917 19 C 5.860534 4.238737 4.602385 6.137012 12.893878 20 C 5.214202 3.514190 3.594836 5.044139 12.106645 21 C 5.782215 4.613426 3.778069 2.382246 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483665 7.993099 6.833118 2.306966 7.774263 24 C 8.886523 8.038810 7.016726 1.344024 6.863079 25 C 10.307778 9.344273 8.378397 2.437870 5.391418 26 C 11.304376 10.509552 9.463856 3.719524 4.832095 27 C 12.622458 11.729905 10.730135 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183693 10.906117 10.122146 4.213289 3.512867 30 C 10.815000 9.586295 8.772274 2.828217 4.834915 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029078 34 H 4.265190 4.195264 3.663706 5.786941 13.148946 35 H 6.743888 5.627561 6.072824 7.771359 14.308614 36 H 6.293371 4.773212 4.194056 2.556602 9.721831 37 H 9.202005 8.891358 7.679846 3.344098 7.715642 38 H 11.149693 10.568006 9.436523 4.079264 5.631481 39 H 13.420499 12.634771 11.587277 5.824591 3.487690 40 H 12.681974 11.251514 10.573852 4.850751 3.494646 41 H 10.218876 8.839259 8.130358 2.460150 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573019 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165823 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534200 3.582134 2.571973 3.621957 23 C 8.843722 7.199052 5.653472 4.745035 5.856765 24 C 9.040724 7.621858 5.697484 4.798784 5.769160 25 C 10.401987 9.046219 7.014424 6.164965 7.040208 26 C 11.510796 10.015467 8.133138 7.304275 8.256471 27 C 12.775188 11.337668 9.367541 8.561607 9.448979 28 C 13.041184 11.779340 9.628751 8.842432 9.595705 29 C 12.079132 10.973292 8.709086 7.932571 8.576555 30 C 10.737170 9.603442 7.369326 6.559750 7.247105 31 C 14.413724 13.186985 11.000397 10.236196 10.948204 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470558 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193748 2.672817 37 H 9.669984 7.917595 6.566549 5.691490 6.818113 38 H 11.482816 9.849059 8.174750 7.354090 8.401048 39 H 13.643138 12.122925 10.247992 9.452067 10.385127 40 H 12.469303 11.513929 9.161669 8.423489 8.942755 41 H 10.030855 9.058705 6.733135 5.941767 6.502271 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257510 2.993126 22 C 4.498284 5.671924 6.091054 5.468895 4.288818 23 C 6.445254 7.635361 8.231597 7.773591 6.665361 24 C 6.550293 7.636259 8.001432 7.379634 6.304621 25 C 7.853039 8.849483 9.092340 8.412448 7.412324 26 C 8.982929 10.014972 10.349887 9.736326 8.728783 27 C 10.205561 11.174519 11.417191 10.761963 9.809044 28 C 10.437109 11.304762 11.376389 10.632538 9.758430 29 C 9.487969 10.291947 10.249910 9.438572 8.604567 30 C 8.162766 9.024694 9.052527 8.257683 7.356571 31 C 11.795884 12.615282 12.624560 11.862845 11.039925 32 H 5.002335 5.244371 5.510173 5.403607 5.111100 33 H 4.293029 5.436813 6.354680 6.223974 5.250599 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300659 8.494428 9.169360 8.782913 7.692921 38 H 9.033730 10.134130 10.607322 10.078284 9.029985 39 H 11.092142 12.085096 12.387567 11.772869 10.809442 40 H 9.898381 10.604371 10.421354 9.550038 8.804911 41 H 7.487810 8.282158 8.197342 7.332344 6.468121 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471050 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790544 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826902 9.881931 10.034136 11.375500 33 H 4.665158 5.296366 6.648705 7.244074 8.689837 34 H 3.878485 4.604069 6.256842 6.591454 7.960655 35 H 6.018264 7.072419 9.157799 8.893059 9.919558 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220098 4.855478 2.719778 2.747602 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912606 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933261 7.124242 43 H 2.775240 3.500328 5.244165 5.409434 6.721833 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515979 13.763672 13.980689 12.974857 11.647492 33 H 9.546085 10.897199 11.455160 10.758741 9.388926 34 H 8.977070 10.256201 10.628421 9.791768 8.445403 35 H 11.173471 12.192737 12.096103 10.952436 9.811941 36 H 6.257390 7.325872 7.312101 6.215279 4.918282 37 H 2.893350 4.226968 5.274261 5.306353 4.314885 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874256 3.398948 2.148391 1.084244 42 H 8.326688 9.474882 9.586128 8.565916 7.281301 43 H 7.730561 8.979865 9.340415 8.529143 7.205115 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874027 4.162547 0.000000 34 H 12.014910 5.202389 3.817953 0.000000 35 H 13.299283 6.172360 7.344518 4.269943 0.000000 36 H 8.627976 6.802859 5.447696 4.514532 5.834168 37 H 6.607024 10.723586 7.262115 7.003739 10.079389 38 H 4.580430 12.518271 9.275827 8.898428 11.461921 39 H 2.671523 14.650884 11.616938 11.075314 13.164871 40 H 2.675272 13.314469 11.386611 10.302990 11.063766 41 H 4.599810 10.895487 8.955321 7.883895 8.943178 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714264 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615623 2.225215 0.000000 39 H 8.328833 4.672846 2.454424 0.000000 40 H 6.535668 6.330948 4.959228 4.302660 0.000000 41 H 4.103701 4.794076 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497598 10.407570 8.903017 43 H 3.324282 6.077516 7.689517 9.801655 9.061015 41 42 43 41 H 0.000000 42 H 6.540964 0.000000 43 H 6.690960 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209942581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2816 1235. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000315 -0.000000015 -0.000000059 2 9 -0.000000680 -0.000000101 0.000000287 3 9 -0.000000516 0.000000128 -0.000000020 4 8 -0.000000088 0.000000118 -0.000000118 5 1 -0.000000055 0.000000010 0.000000001 6 7 -0.000000521 0.000000439 -0.000000426 7 7 -0.000000604 0.000000394 -0.000000316 8 7 -0.000000389 0.000000355 -0.000000357 9 7 0.000000210 -0.000000073 0.000000034 10 7 0.000000976 -0.000000467 0.000000334 11 6 -0.000000665 0.000000420 -0.000000369 12 6 -0.000000340 0.000000373 -0.000000383 13 6 -0.000000274 0.000000286 -0.000000283 14 6 -0.000000181 0.000000114 -0.000000111 15 6 -0.000000404 0.000000065 0.000000035 16 6 -0.000000413 0.000000007 0.000000145 17 6 -0.000000616 -0.000000034 0.000000231 18 6 -0.000000769 -0.000000013 0.000000271 19 6 -0.000000713 0.000000028 0.000000190 20 6 -0.000000518 0.000000055 0.000000064 21 6 -0.000000081 0.000000080 -0.000000068 22 6 0.000000118 -0.000000040 -0.000000003 23 6 0.000000506 -0.000000101 -0.000000009 24 6 0.000000442 -0.000000151 0.000000071 25 6 0.000000534 -0.000000205 0.000000103 26 6 0.000000764 -0.000000248 0.000000079 27 6 0.000000858 -0.000000344 0.000000147 28 6 0.000000768 -0.000000339 0.000000220 29 6 0.000000573 -0.000000280 0.000000219 30 6 0.000000453 -0.000000242 0.000000159 31 6 0.000000880 -0.000000412 0.000000285 32 1 -0.000000833 0.000000485 -0.000000385 33 1 -0.000000185 0.000000350 -0.000000401 34 1 -0.000000349 0.000000010 0.000000084 35 1 -0.000000888 -0.000000090 0.000000378 36 1 -0.000000164 0.000000046 -0.000000010 37 1 0.000000669 -0.000000129 -0.000000022 38 1 0.000000832 -0.000000226 0.000000054 39 1 0.000001035 -0.000000357 0.000000157 40 1 0.000000476 -0.000000307 0.000000275 41 1 0.000000283 -0.000000187 0.000000174 42 1 -0.000000340 0.000000287 -0.000000288 43 1 -0.000000108 0.000000309 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001035 RMS 0.000000380 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 0.000000017 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= 4.87D-11 DEPred=-6.06D-12 R=-8.03D+00 Trust test=-8.03D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00068 0.00351 0.00463 0.00484 0.00916 Eigenvalues --- 0.01239 0.01500 0.01532 0.01709 0.01786 Eigenvalues --- 0.01819 0.01863 0.01975 0.02017 0.02051 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02176 0.02200 0.02208 0.02225 Eigenvalues --- 0.02288 0.02295 0.02417 0.02481 0.02501 Eigenvalues --- 0.02564 0.03559 0.04648 0.04877 0.05349 Eigenvalues --- 0.05562 0.06176 0.06373 0.07283 0.07528 Eigenvalues --- 0.07951 0.08175 0.09476 0.12693 0.12966 Eigenvalues --- 0.15559 0.15666 0.15824 0.15978 0.15993 Eigenvalues --- 0.16001 0.16005 0.16010 0.16015 0.16127 Eigenvalues --- 0.16300 0.16718 0.19143 0.20720 0.22037 Eigenvalues --- 0.22624 0.22939 0.23261 0.23581 0.23780 Eigenvalues --- 0.23937 0.24438 0.24618 0.24851 0.24910 Eigenvalues --- 0.25055 0.25195 0.25283 0.25850 0.26175 Eigenvalues --- 0.27065 0.28337 0.32092 0.33427 0.34069 Eigenvalues --- 0.34371 0.34619 0.34951 0.35220 0.35317 Eigenvalues --- 0.35358 0.35376 0.35459 0.35538 0.35683 Eigenvalues --- 0.35855 0.35937 0.36391 0.36601 0.39402 Eigenvalues --- 0.39910 0.40509 0.40956 0.41740 0.42360 Eigenvalues --- 0.43371 0.43657 0.44571 0.45343 0.45508 Eigenvalues --- 0.46164 0.46547 0.46645 0.47053 0.48828 Eigenvalues --- 0.49251 0.51032 0.51531 0.52139 0.52204 Eigenvalues --- 0.53709 0.54080 0.54295 0.55730 0.56630 Eigenvalues --- 0.60029 0.65993 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-8.46168301D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39529 0.60471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 -0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 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0.00000 0.07856 D59 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 -0.00000 -0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 -0.00000 0.00000 0.00000 0.00000 0.07407 D62 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 -0.00000 -0.00000 0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 -0.00000 0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 -0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 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-0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.192298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184431 5.341901 7.723887 2 9 0 -0.328878 7.423302 1.449471 3 9 0 2.957717 10.173409 4.813211 4 8 0 2.719057 5.928616 5.038504 5 1 0 1.768677 5.754293 5.013082 6 7 0 5.161028 6.085104 1.612894 7 7 0 4.922069 8.146528 2.519087 8 7 0 4.749611 7.189712 3.458748 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102151 9.172083 15.948277 11 6 0 5.165706 7.432952 1.435017 12 6 0 4.891458 5.970681 2.898519 13 6 0 4.419330 7.539635 4.816293 14 6 0 2.921002 7.321133 5.138649 15 6 0 2.018442 8.108160 4.122804 16 6 0 1.206825 7.407820 3.224552 17 6 0 0.446491 8.112705 2.301815 18 6 0 0.412216 9.511253 2.296262 19 6 0 1.251843 10.166434 3.164305 20 6 0 2.058526 9.501078 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206128 7.113952 7.600575 23 6 0 1.742508 5.489932 9.354478 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090052 6.428872 12.153202 27 6 0 0.738512 6.903638 13.406876 28 6 0 0.555680 8.279163 13.604818 29 6 0 0.730455 9.168732 12.535508 30 6 0 1.081585 8.683768 11.286011 31 6 0 0.192909 8.772493 14.897274 32 1 0 5.360168 7.903623 0.480965 33 1 0 4.789281 5.054063 3.461047 34 1 0 1.200430 6.325470 3.177420 35 1 0 -0.315446 10.020253 1.666423 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573562 4.608205 9.957102 38 1 0 1.234961 5.361447 12.023385 39 1 0 0.606528 6.217302 14.236252 40 1 0 0.589252 10.232910 12.691106 41 1 0 1.219015 9.363423 10.452484 42 1 0 4.679705 8.586971 4.956609 43 1 0 5.002337 6.920853 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072287 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837888 5.653012 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205248 4.224028 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267075 5.494612 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347239 3.638398 2.786632 2.499734 17 C 6.332192 1.342744 4.106077 4.174239 3.829001 18 C 7.069891 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811660 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397481 6.635871 4.446765 4.349516 24 C 2.561639 8.535723 6.096085 4.904036 4.844940 25 C 3.995035 9.758848 7.092428 6.362737 6.280249 26 C 4.690203 10.843067 8.448976 7.315931 7.203951 27 C 6.068448 12.016193 9.458718 8.654645 8.534519 28 C 6.772421 12.217504 9.308615 9.142594 9.036829 29 C 6.317466 11.272485 8.099626 8.405829 8.326055 30 C 5.007302 10.016771 6.901887 7.021647 6.957267 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602738 2.745731 3.467447 34 H 4.754580 2.555353 4.535472 2.434616 2.004695 35 H 8.051660 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160995 7.703700 5.219985 5.078870 38 H 4.403131 10.885977 8.837957 7.163295 7.041558 39 H 6.757737 12.877546 10.486781 9.441647 9.307623 40 H 7.151212 11.623734 8.226445 9.034674 8.966666 41 H 4.954786 9.338858 5.956556 6.584770 6.550957 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919468 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911980 17 C 5.178092 4.480977 4.550522 6.622341 13.698512 18 C 5.895481 4.717086 5.055089 6.863036 13.665911 19 C 5.860533 4.238736 4.602385 6.137009 12.893873 20 C 5.214201 3.514189 3.594835 5.044137 12.106642 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483668 7.993101 6.833121 2.306966 7.774264 24 C 8.886525 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378399 2.437870 5.391419 26 C 11.304385 10.509561 9.463867 3.719525 4.832095 27 C 12.622466 11.729913 10.730144 4.859848 3.508743 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183687 10.906109 10.122139 4.213288 3.512867 30 C 10.814995 9.586287 8.772267 2.828216 4.834915 31 C 14.435339 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627562 6.072824 7.771355 14.308607 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149709 10.568024 9.436542 4.079266 5.631481 39 H 13.420511 12.634784 11.587291 5.824592 3.487690 40 H 12.681964 11.251500 10.573839 4.850749 3.494647 41 H 10.218864 8.839243 8.130342 2.460147 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001053 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582135 2.571974 3.621956 23 C 8.843724 7.199055 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697487 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510805 10.015477 8.133150 7.304277 8.256465 27 C 12.775195 11.337677 9.367552 8.561609 9.448973 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079126 10.973287 8.709078 7.932569 8.576556 30 C 10.737163 9.603437 7.369317 6.559748 7.247107 31 C 14.413724 13.186987 11.000398 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669985 7.917598 6.566551 5.691490 6.818111 38 H 11.482832 9.849077 8.174772 7.354094 8.401039 39 H 13.643150 12.122938 10.248007 9.452070 10.385118 40 H 12.469292 11.513919 9.161654 8.423486 8.942759 41 H 10.030842 9.058693 6.733117 5.941763 6.502278 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445250 7.635356 8.231592 7.773587 6.665359 24 C 6.550289 7.636254 8.001427 7.379631 6.304619 25 C 7.853035 8.849478 9.092334 8.412443 7.412321 26 C 8.982916 10.014954 10.349870 9.736314 8.728777 27 C 10.205549 11.174502 11.417174 10.761951 9.809038 28 C 10.437105 11.304757 11.376383 10.632533 9.758427 29 C 9.487974 10.291954 10.249915 9.438575 8.604567 30 C 8.162773 9.024702 9.052535 8.257687 7.356572 31 C 11.795881 12.615277 12.624554 11.862840 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300655 8.494423 9.169355 8.782909 7.692919 38 H 9.033709 10.134103 10.607296 10.078268 9.029977 39 H 11.092125 12.085072 12.387544 11.772854 10.809434 40 H 9.898392 10.604387 10.421368 9.550046 8.804913 41 H 7.487825 8.282179 8.197362 7.332356 6.468126 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471048 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748912 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375501 33 H 4.665158 5.296368 6.648709 7.244077 8.689840 34 H 3.878484 4.604067 6.256837 6.591451 7.960652 35 H 6.018263 7.072416 9.157792 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220102 4.855481 2.719776 2.747602 2.166067 39 H 8.167303 6.884397 5.064706 4.657061 3.406995 40 H 6.949027 6.185119 5.912608 4.627199 3.407022 41 H 4.468342 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128623 5.933264 7.124245 43 H 2.775241 3.500330 5.244170 5.409438 6.721837 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515986 13.763679 13.980689 12.974851 11.647486 33 H 9.546097 10.897209 11.455163 10.758737 9.388921 34 H 8.977057 10.256189 10.628418 9.791774 8.445410 35 H 11.173450 12.192717 12.096096 10.952443 9.811950 36 H 6.257393 7.325874 7.312100 6.215275 4.918278 37 H 2.893349 4.226969 5.274264 5.306357 4.314888 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326702 9.474894 9.586128 8.565905 7.281289 43 H 7.730580 8.979881 9.340418 8.529133 7.205104 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014908 5.202389 3.817953 0.000000 35 H 13.299276 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262118 7.003736 10.079383 38 H 4.580430 12.518285 9.275846 8.898407 11.461889 39 H 2.671523 14.650894 11.616953 11.075297 13.164842 40 H 2.675272 13.314457 11.386601 10.303002 11.063785 41 H 4.599810 10.895474 8.955309 7.883911 8.943202 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615629 2.225209 0.000000 39 H 8.328836 4.672845 2.454423 0.000000 40 H 6.535661 6.330952 4.959227 4.302660 0.000000 41 H 4.103693 4.794080 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497623 10.407588 8.902998 43 H 3.324282 6.077520 7.689549 9.801679 9.060996 41 42 43 41 H 0.000000 42 H 6.540940 0.000000 43 H 6.690935 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210737020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2560 1340. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1958 1839. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000313 -0.000000019 -0.000000054 2 9 -0.000000667 -0.000000087 0.000000302 3 9 -0.000000501 0.000000141 -0.000000018 4 8 -0.000000075 0.000000107 -0.000000116 5 1 -0.000000061 0.000000015 -0.000000002 6 7 -0.000000516 0.000000437 -0.000000415 7 7 -0.000000600 0.000000389 -0.000000327 8 7 -0.000000392 0.000000344 -0.000000334 9 7 0.000000215 -0.000000073 0.000000050 10 7 0.000000974 -0.000000469 0.000000333 11 6 -0.000000667 0.000000437 -0.000000378 12 6 -0.000000346 0.000000372 -0.000000387 13 6 -0.000000258 0.000000272 -0.000000281 14 6 -0.000000197 0.000000124 -0.000000107 15 6 -0.000000395 0.000000059 0.000000033 16 6 -0.000000437 0.000000014 0.000000118 17 6 -0.000000624 -0.000000036 0.000000232 18 6 -0.000000763 -0.000000039 0.000000267 19 6 -0.000000710 0.000000031 0.000000190 20 6 -0.000000544 0.000000059 0.000000061 21 6 -0.000000075 0.000000050 -0.000000049 22 6 0.000000132 -0.000000026 -0.000000024 23 6 0.000000505 -0.000000106 -0.000000010 24 6 0.000000427 -0.000000144 0.000000045 25 6 0.000000545 -0.000000206 0.000000109 26 6 0.000000764 -0.000000247 0.000000108 27 6 0.000000873 -0.000000292 0.000000161 28 6 0.000000765 -0.000000339 0.000000235 29 6 0.000000544 -0.000000311 0.000000248 30 6 0.000000436 -0.000000224 0.000000173 31 6 0.000000898 -0.000000433 0.000000224 32 1 -0.000000831 0.000000486 -0.000000389 33 1 -0.000000188 0.000000348 -0.000000399 34 1 -0.000000345 0.000000014 0.000000084 35 1 -0.000000886 -0.000000087 0.000000376 36 1 -0.000000164 0.000000053 -0.000000013 37 1 0.000000666 -0.000000133 -0.000000017 38 1 0.000000851 -0.000000229 0.000000053 39 1 0.000001047 -0.000000352 0.000000147 40 1 0.000000469 -0.000000319 0.000000266 41 1 0.000000272 -0.000000189 0.000000166 42 1 -0.000000338 0.000000297 -0.000000285 43 1 -0.000000111 0.000000311 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000380 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 0.000000006 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= -2.36D-11 DEPred=-9.19D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00359 0.00459 0.00485 0.00906 Eigenvalues --- 0.01234 0.01501 0.01533 0.01707 0.01786 Eigenvalues --- 0.01818 0.01875 0.01956 0.02017 0.02058 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02178 0.02200 0.02207 0.02239 Eigenvalues --- 0.02288 0.02295 0.02418 0.02481 0.02501 Eigenvalues --- 0.02561 0.03565 0.04646 0.04879 0.05350 Eigenvalues --- 0.05558 0.06180 0.06373 0.07290 0.07523 Eigenvalues --- 0.07954 0.08174 0.09468 0.12679 0.12979 Eigenvalues --- 0.15561 0.15665 0.15803 0.15976 0.15994 Eigenvalues --- 0.16001 0.16004 0.16010 0.16015 0.16125 Eigenvalues --- 0.16296 0.16772 0.19149 0.20714 0.22035 Eigenvalues --- 0.22636 0.22927 0.23236 0.23580 0.23777 Eigenvalues --- 0.23934 0.24443 0.24618 0.24831 0.24909 Eigenvalues --- 0.25054 0.25202 0.25288 0.25850 0.26173 Eigenvalues --- 0.27030 0.28343 0.32092 0.33421 0.34013 Eigenvalues --- 0.34361 0.34622 0.34951 0.35219 0.35317 Eigenvalues --- 0.35358 0.35379 0.35459 0.35539 0.35683 Eigenvalues --- 0.35856 0.35938 0.36340 0.36605 0.39356 Eigenvalues --- 0.39977 0.40468 0.40963 0.41748 0.42360 Eigenvalues --- 0.43380 0.43658 0.44542 0.45318 0.45490 Eigenvalues --- 0.46158 0.46544 0.46640 0.47061 0.48831 Eigenvalues --- 0.49219 0.51042 0.51523 0.52144 0.52198 Eigenvalues --- 0.53702 0.54043 0.54301 0.55732 0.56627 Eigenvalues --- 0.60008 0.65866 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.60081432D-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= 6.86349879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 -0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 -0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12940 D5 -2.89982 0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 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0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 -0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 -0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 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D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D78 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05866 0.00000 0.00000 0.00001 0.00001 -3.05865 D80 0.08221 0.00000 0.00000 0.00001 0.00001 0.08222 D81 0.09581 0.00000 0.00000 0.00001 0.00001 0.09582 D82 -3.04650 0.00000 0.00000 0.00001 0.00001 -3.04649 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13264 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.132870D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184427 5.341901 7.723886 2 9 0 -0.328877 7.423308 1.449470 3 9 0 2.957720 10.173408 4.813211 4 8 0 2.719054 5.928616 5.038503 5 1 0 1.768673 5.754295 5.013081 6 7 0 5.161026 6.085101 1.612894 7 7 0 4.922071 8.146525 2.519088 8 7 0 4.749610 7.189709 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172081 15.948277 11 6 0 5.165707 7.432949 1.435018 12 6 0 4.891455 5.970678 2.898520 13 6 0 4.419329 7.539633 4.816294 14 6 0 2.921001 7.321132 5.138649 15 6 0 2.018443 8.108162 4.122804 16 6 0 1.206824 7.407823 3.224551 17 6 0 0.446492 8.112709 2.301813 18 6 0 0.412220 9.511257 2.296261 19 6 0 1.251848 10.166437 3.164305 20 6 0 2.058529 9.501079 4.040548 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206127 7.113952 7.600574 23 6 0 1.742506 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090064 6.428873 12.153205 27 6 0 0.738525 6.903639 13.406879 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730443 9.168731 12.535506 30 6 0 1.081573 8.683767 11.286009 31 6 0 0.192910 8.772492 14.897274 32 1 0 5.360170 7.903620 0.480966 33 1 0 4.789277 5.054060 3.461047 34 1 0 1.200429 6.325473 3.177418 35 1 0 -0.315441 10.020259 1.666422 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573558 4.608205 9.957101 38 1 0 1.234985 5.361450 12.023391 39 1 0 0.606551 6.217303 14.236258 40 1 0 0.589229 10.232907 12.691101 41 1 0 1.218993 9.363421 10.452479 42 1 0 4.679706 8.586968 4.956610 43 1 0 5.002335 6.920849 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837888 5.653012 5.640110 4.209812 4.814433 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224028 10 N 9.356245 14.605651 11.591167 11.726143 11.608607 11 C 7.267075 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609078 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660183 4.206490 2.869203 2.955530 23 C 1.695887 8.397483 6.635871 4.446765 4.349516 24 C 2.561639 8.535724 6.096085 4.904036 4.844940 25 C 3.995035 9.758850 7.092428 6.362737 6.280249 26 C 4.690203 10.843074 8.448976 7.315931 7.203953 27 C 6.068448 12.016199 9.458718 8.654644 8.534520 28 C 6.772421 12.217505 9.308616 9.142593 9.036828 29 C 6.317466 11.272482 8.099628 8.405829 8.326054 30 C 5.007302 10.016767 6.901889 7.021647 6.957265 31 C 8.197109 13.525384 10.549648 10.567138 10.454177 32 H 8.313101 5.790852 5.449042 5.625592 6.169159 33 H 5.003988 5.987928 5.602738 2.745731 3.467447 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109061 5.808796 36 H 3.763944 6.108020 2.224146 3.376028 3.632150 37 H 2.428728 9.160996 7.703700 5.219985 5.078870 38 H 4.403131 10.885988 8.837955 7.163294 7.041562 39 H 6.757736 12.877555 10.486780 9.441647 9.307625 40 H 7.151211 11.623728 8.226447 9.034674 8.966664 41 H 4.954786 9.338850 5.956559 6.584770 6.550953 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579913 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649814 12.061122 16 C 4.470206 3.853104 3.557212 5.578961 12.911980 17 C 5.178092 4.480977 4.550522 6.622342 13.698513 18 C 5.895481 4.717086 5.055089 6.863037 13.665913 19 C 5.860533 4.238736 4.602385 6.137010 12.893875 20 C 5.214202 3.514190 3.594835 5.044138 12.106643 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993101 6.833120 2.306966 7.774264 24 C 8.886525 8.038811 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378399 2.437870 5.391418 26 C 11.304382 10.509558 9.463864 3.719525 4.832095 27 C 12.622464 11.729911 10.730141 4.859847 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183689 10.906112 10.122142 4.213288 3.512867 30 C 10.814996 9.586290 8.772269 2.828216 4.834915 31 C 14.435339 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265190 4.195265 3.663706 5.786939 13.148944 35 H 6.743888 5.627561 6.072824 7.771356 14.308609 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202007 8.891359 7.679847 3.344098 7.715644 38 H 11.149704 10.568018 9.436536 4.079266 5.631481 39 H 13.420507 12.634780 11.587287 5.824592 3.487690 40 H 12.681967 11.251505 10.573843 4.850750 3.494646 41 H 10.218868 8.839248 8.130347 2.460148 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001053 43 H 3.982866 3.227623 2.078127 4.573021 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843724 7.199054 5.653474 4.745035 5.856763 24 C 9.040725 7.621860 5.697486 4.798784 5.769159 25 C 10.401988 9.046221 7.014426 6.164965 7.040206 26 C 11.510802 10.015474 8.133146 7.304277 8.256467 27 C 12.775193 11.337674 9.367548 8.561608 9.448974 28 C 13.041184 11.779342 9.628752 8.842432 9.595704 29 C 12.079128 10.973289 8.709080 7.932570 8.576556 30 C 10.737165 9.603438 7.369320 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268658 2.911254 2.193748 2.672817 37 H 9.669985 7.917597 6.566550 5.691490 6.818111 38 H 11.482827 9.849071 8.174765 7.354093 8.401042 39 H 13.643146 12.122934 10.248003 9.452069 10.385121 40 H 12.469295 11.513922 9.161659 8.423487 8.942758 41 H 10.030846 9.058697 6.733123 5.941765 6.502275 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445251 7.635357 8.231594 7.773588 6.665359 24 C 6.550290 7.636256 8.001428 7.379632 6.304620 25 C 7.853036 8.849479 9.092336 8.412445 7.412322 26 C 8.982920 10.014959 10.349875 9.736318 8.728779 27 C 10.205553 11.174507 11.417179 10.761955 9.809040 28 C 10.437106 11.304758 11.376384 10.632534 9.758428 29 C 9.487972 10.291952 10.249914 9.438574 8.604567 30 C 8.162771 9.024699 9.052532 8.257686 7.356572 31 C 11.795882 12.615279 12.624556 11.862841 11.039922 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300657 8.494425 9.169356 8.782910 7.692920 38 H 9.033716 10.134111 10.607304 10.078273 9.029980 39 H 11.092130 12.085079 12.387551 11.772859 10.809437 40 H 9.898389 10.604382 10.421364 9.550044 8.804913 41 H 7.487820 8.282173 8.197355 7.332353 6.468124 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800240 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648708 7.244076 8.689839 34 H 3.878484 4.604067 6.256839 6.591452 7.960653 35 H 6.018263 7.072417 9.157794 8.893055 9.919553 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719777 2.747602 2.166067 39 H 8.167302 6.884396 5.064706 4.657061 3.406995 40 H 6.949028 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933263 7.124244 43 H 2.775241 3.500329 5.244169 5.409437 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515984 13.763677 13.980689 12.974853 11.647488 33 H 9.546093 10.897206 11.455162 10.758738 9.388922 34 H 8.977061 10.256193 10.628419 9.791772 8.445408 35 H 11.173456 12.192723 12.096098 10.952441 9.811947 36 H 6.257392 7.325873 7.312100 6.215277 4.918279 37 H 2.893349 4.226968 5.274263 5.306355 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326697 9.474891 9.586128 8.565909 7.281293 43 H 7.730574 8.979876 9.340417 8.529136 7.205107 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817953 0.000000 35 H 13.299278 6.172360 7.344519 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003737 10.079385 38 H 4.580430 12.518281 9.275840 8.898413 11.461899 39 H 2.671523 14.650891 11.616948 11.075302 13.164851 40 H 2.675272 13.314461 11.386604 10.302998 11.063779 41 H 4.599810 10.895478 8.955313 7.883906 8.943194 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615627 2.225211 0.000000 39 H 8.328835 4.672845 2.454424 0.000000 40 H 6.535663 6.330950 4.959227 4.302660 0.000000 41 H 4.103696 4.794078 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497615 10.407582 8.903004 43 H 3.324282 6.077519 7.689539 9.801672 9.061002 41 42 43 41 H 0.000000 42 H 6.540947 0.000000 43 H 6.690943 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210572246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000010 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2855 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2535 1385. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000311 -0.000000011 -0.000000051 2 9 -0.000000673 -0.000000092 0.000000296 3 9 -0.000000543 0.000000106 -0.000000054 4 8 -0.000000070 0.000000104 -0.000000117 5 1 -0.000000063 0.000000021 -0.000000002 6 7 -0.000000519 0.000000435 -0.000000411 7 7 -0.000000596 0.000000401 -0.000000329 8 7 -0.000000393 0.000000331 -0.000000338 9 7 0.000000213 -0.000000088 0.000000053 10 7 0.000000975 -0.000000469 0.000000330 11 6 -0.000000669 0.000000435 -0.000000382 12 6 -0.000000343 0.000000371 -0.000000385 13 6 -0.000000256 0.000000279 -0.000000279 14 6 -0.000000200 0.000000092 -0.000000095 15 6 -0.000000381 0.000000097 0.000000048 16 6 -0.000000446 -0.000000007 0.000000109 17 6 -0.000000636 -0.000000055 0.000000216 18 6 -0.000000762 -0.000000028 0.000000265 19 6 -0.000000688 0.000000030 0.000000220 20 6 -0.000000501 0.000000109 0.000000088 21 6 -0.000000082 0.000000062 -0.000000035 22 6 0.000000134 -0.000000033 -0.000000023 23 6 0.000000508 -0.000000086 -0.000000017 24 6 0.000000422 -0.000000143 0.000000058 25 6 0.000000548 -0.000000199 0.000000087 26 6 0.000000770 -0.000000247 0.000000069 27 6 0.000000876 -0.000000367 0.000000150 28 6 0.000000774 -0.000000344 0.000000200 29 6 0.000000563 -0.000000268 0.000000184 30 6 0.000000449 -0.000000250 0.000000156 31 6 0.000000863 -0.000000389 0.000000346 32 1 -0.000000831 0.000000487 -0.000000391 33 1 -0.000000187 0.000000352 -0.000000400 34 1 -0.000000346 0.000000004 0.000000084 35 1 -0.000000897 -0.000000082 0.000000368 36 1 -0.000000165 0.000000051 -0.000000016 37 1 0.000000667 -0.000000134 -0.000000018 38 1 0.000000842 -0.000000229 0.000000056 39 1 0.000001037 -0.000000359 0.000000167 40 1 0.000000470 -0.000000305 0.000000279 41 1 0.000000276 -0.000000190 0.000000175 42 1 -0.000000340 0.000000299 -0.000000287 43 1 -0.000000111 0.000000311 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000380 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 0.000000012 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 Trust test= 0.00D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00068 0.00351 0.00460 0.00484 0.00911 Eigenvalues --- 0.01237 0.01502 0.01532 0.01708 0.01786 Eigenvalues --- 0.01819 0.01870 0.01971 0.02017 0.02057 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02177 0.02200 0.02207 0.02232 Eigenvalues --- 0.02288 0.02295 0.02418 0.02481 0.02502 Eigenvalues --- 0.02564 0.03562 0.04648 0.04880 0.05348 Eigenvalues --- 0.05556 0.06169 0.06372 0.07280 0.07526 Eigenvalues --- 0.07954 0.08176 0.09475 0.12685 0.12971 Eigenvalues --- 0.15560 0.15670 0.15819 0.15977 0.15993 Eigenvalues --- 0.16000 0.16004 0.16010 0.16016 0.16126 Eigenvalues --- 0.16294 0.16747 0.19148 0.20712 0.22037 Eigenvalues --- 0.22637 0.22936 0.23250 0.23580 0.23776 Eigenvalues --- 0.23934 0.24442 0.24622 0.24843 0.24908 Eigenvalues --- 0.25055 0.25202 0.25292 0.25850 0.26156 Eigenvalues --- 0.27052 0.28342 0.32089 0.33419 0.34057 Eigenvalues --- 0.34369 0.34617 0.34949 0.35220 0.35318 Eigenvalues --- 0.35358 0.35377 0.35460 0.35539 0.35681 Eigenvalues --- 0.35858 0.35939 0.36373 0.36603 0.39364 Eigenvalues --- 0.39921 0.40514 0.40947 0.41745 0.42360 Eigenvalues --- 0.43347 0.43679 0.44564 0.45339 0.45507 Eigenvalues --- 0.46160 0.46549 0.46647 0.47060 0.48822 Eigenvalues --- 0.49252 0.51040 0.51517 0.52141 0.52166 Eigenvalues --- 0.53716 0.54026 0.54303 0.55740 0.56623 Eigenvalues --- 0.60028 0.65955 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.63650826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.82834294D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 -0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 -0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 -0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 -0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 0.00000 0.00000 0.00000 0.00000 1.98104 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 -0.00000 0.00000 -0.00000 -0.00000 0.10893 D46 -3.01886 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D47 -1.94750 -0.00000 0.00000 -0.00000 -0.00000 -1.94750 D48 1.20789 -0.00000 0.00000 -0.00000 -0.00000 1.20789 D49 2.23457 -0.00000 0.00000 -0.00000 -0.00000 2.23457 D50 -0.89322 -0.00000 0.00000 -0.00000 -0.00000 -0.89322 D51 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10489 D52 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D53 -0.02426 -0.00000 0.00000 -0.00000 -0.00000 -0.02426 D54 3.04301 0.00000 0.00000 -0.00000 -0.00000 3.04301 D55 0.06305 -0.00000 0.00000 0.00000 0.00000 0.06305 D56 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D57 -3.01657 -0.00000 0.00000 -0.00000 -0.00000 -3.01657 D58 0.07856 0.00000 0.00000 0.00000 0.00000 0.07856 D59 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 -0.00000 0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 -0.00000 0.00000 -0.00000 -0.00000 0.07407 D62 -3.13456 -0.00000 0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 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-0.00004 -0.00004 0.09579 D82 -3.04649 -0.00000 0.00000 -0.00004 -0.00004 -3.04653 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.181789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184437 5.341901 7.723888 2 9 0 -0.328879 7.423288 1.449473 3 9 0 2.957707 10.173409 4.813209 4 8 0 2.719063 5.928616 5.038505 5 1 0 1.768684 5.754290 5.013083 6 7 0 5.161031 6.085112 1.612893 7 7 0 4.922067 8.146535 2.519086 8 7 0 4.749612 7.189719 3.458747 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102149 9.172085 15.948277 11 6 0 5.165706 7.432959 1.435016 12 6 0 4.891461 5.970688 2.898519 13 6 0 4.419330 7.539642 4.816292 14 6 0 2.921004 7.321133 5.138649 15 6 0 2.018440 8.108157 4.122804 16 6 0 1.206825 7.407813 3.224553 17 6 0 0.446488 8.112694 2.301815 18 6 0 0.412208 9.511242 2.296261 19 6 0 1.251833 10.166427 3.164304 20 6 0 2.058519 9.501075 4.040547 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206130 7.113952 7.600575 23 6 0 1.742513 5.489932 9.354478 24 6 0 1.633564 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090023 6.428869 12.153196 27 6 0 0.738484 6.903636 13.406869 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730484 9.168736 12.535515 30 6 0 1.081614 8.683771 11.286018 31 6 0 0.192911 8.772495 14.897274 32 1 0 5.360165 7.903631 0.480964 33 1 0 4.789288 5.054070 3.461047 34 1 0 1.200435 6.325463 3.177421 35 1 0 -0.315456 10.020239 1.666423 36 1 0 2.582194 8.914536 6.607938 37 1 0 1.573571 4.608204 9.957103 38 1 0 1.234907 5.361442 12.023373 39 1 0 0.606476 6.217298 14.236240 40 1 0 0.589303 10.232915 12.691117 41 1 0 1.219065 9.363427 10.452495 42 1 0 4.679701 8.586978 4.956607 43 1 0 5.002340 6.920862 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459219 4.580649 0.966570 0.000000 6 N 6.837889 5.653010 5.640109 4.209812 4.814431 7 N 6.515409 5.407364 3.637297 4.014955 4.678320 8 N 5.309047 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205248 4.224029 10 N 9.356246 14.605650 11.591165 11.726143 11.608609 11 C 7.267076 5.494612 4.878269 4.608063 5.211550 12 C 5.568442 5.609076 5.006826 3.049693 3.777559 13 C 4.275386 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347240 3.638398 2.786631 2.499733 17 C 6.332190 1.342744 4.106077 4.174239 3.829001 18 C 7.069889 2.371879 3.640475 5.067218 4.830718 19 C 6.703402 3.600570 2.372539 4.860497 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397478 6.635871 4.446765 4.349516 24 C 2.561639 8.535721 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843054 8.448978 7.315931 7.203947 27 C 6.068448 12.016182 9.458719 8.654644 8.534515 28 C 6.772422 12.217503 9.308614 9.142594 9.036829 29 C 6.317467 11.272496 8.099623 8.405829 8.326060 30 C 5.007303 10.016782 6.901884 7.021647 6.957272 31 C 8.197110 13.525383 10.549646 10.567138 10.454179 32 H 8.313102 5.790852 5.449041 5.625593 6.169158 33 H 5.003990 5.987926 5.602737 2.745730 3.467445 34 H 4.754578 2.555353 4.535472 2.434616 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108022 2.224146 3.376029 3.632150 37 H 2.428727 9.160992 7.703699 5.219985 5.078870 38 H 4.403131 10.885955 8.837960 7.163294 7.041550 39 H 6.757737 12.877528 10.486783 9.441646 9.307617 40 H 7.151212 11.623753 8.226440 9.034674 8.966674 41 H 4.954786 9.338880 5.956551 6.584771 6.550966 42 H 4.941125 6.224150 2.345760 3.304194 4.062184 43 H 3.919471 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398184 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649813 12.061121 16 C 4.470204 3.853105 3.557211 5.578960 12.911980 17 C 5.178090 4.480978 4.550522 6.622341 13.698511 18 C 5.895480 4.717087 5.055088 6.863035 13.665910 19 C 5.860532 4.238737 4.602384 6.137009 12.893872 20 C 5.214200 3.514190 3.594835 5.044137 12.106641 21 C 5.782214 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038813 7.016730 1.344024 6.863080 25 C 10.307781 9.344275 8.378400 2.437870 5.391419 26 C 11.304391 10.509567 9.463874 3.719526 4.832095 27 C 12.622471 11.729918 10.730150 4.859848 3.508743 28 C 13.031860 11.915384 11.032620 5.061391 2.592652 29 C 12.183683 10.906104 10.122134 4.213287 3.512867 30 C 10.814990 9.586282 8.772261 2.828214 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029081 34 H 4.265189 4.195266 3.663706 5.786939 13.148944 35 H 6.743886 5.627562 6.072824 7.771355 14.308606 36 H 6.293370 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891361 7.679849 3.344098 7.715647 38 H 11.149719 10.568035 9.436555 4.079268 5.631481 39 H 13.420519 12.634792 11.587300 5.824593 3.487690 40 H 12.681956 11.251491 10.573829 4.850747 3.494647 41 H 10.218856 8.839233 8.130331 2.460145 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982867 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784428 2.562891 1.570340 0.000000 16 C 4.344630 3.968397 3.587646 2.570931 1.398591 17 C 4.846070 4.970114 4.736503 3.846742 2.405630 18 C 5.258968 5.741250 5.127845 4.378333 2.808005 19 C 5.077468 5.560734 4.434197 3.844459 2.396431 20 C 4.551977 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621956 23 C 8.843726 7.199057 5.653476 4.745035 5.856761 24 C 9.040727 7.621862 5.697488 4.798784 5.769158 25 C 10.401989 9.046223 7.014428 6.164965 7.040205 26 C 11.510810 10.015483 8.133158 7.304279 8.256461 27 C 12.775200 11.337682 9.367558 8.561609 9.448969 28 C 13.041184 11.779342 9.628752 8.842432 9.595702 29 C 12.079121 10.973282 8.709071 7.932568 8.576559 30 C 10.737158 9.603432 7.369310 6.559747 7.247110 31 C 14.413723 13.186987 11.000397 10.236195 10.948201 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176477 34 H 4.470559 3.718511 3.810698 2.792514 2.177356 35 H 6.065534 6.710359 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193749 2.672818 37 H 9.669986 7.917599 6.566552 5.691490 6.818110 38 H 11.482842 9.849089 8.174786 7.354097 8.401034 39 H 13.643157 12.122947 10.248018 9.452071 10.385113 40 H 12.469283 11.513910 9.161643 8.423484 8.942764 41 H 10.030833 9.058683 6.733103 5.941761 6.502284 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445248 7.635353 8.231590 7.773585 6.665358 24 C 6.550288 7.636253 8.001425 7.379629 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982908 10.014944 10.349860 9.736308 8.728774 27 C 10.205543 11.174493 11.417165 10.761945 9.809035 28 C 10.437105 11.304756 11.376382 10.632531 9.758426 29 C 9.487980 10.291962 10.249923 9.438579 8.604569 30 C 8.162779 9.024711 9.052543 8.257692 7.356574 31 C 11.795881 12.615277 12.624554 11.862839 11.039920 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293027 5.436811 6.354678 6.223972 5.250597 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950842 4.873077 4.863687 3.898167 2.685100 37 H 7.300654 8.494421 9.169353 8.782908 7.692918 38 H 9.033696 10.134085 10.607280 10.078257 9.029973 39 H 11.092115 12.085058 12.387530 11.772845 10.809430 40 H 9.898403 10.604402 10.421382 9.550054 8.804917 41 H 7.487839 8.282197 8.197379 7.332368 6.468131 42 H 4.056022 5.019259 5.113042 4.178192 2.923240 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023270 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471046 5.545565 4.967574 3.758866 2.422688 30 C 5.105726 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665157 5.296368 6.648710 7.244078 8.689841 34 H 3.878484 4.604067 6.256836 6.591450 7.960651 35 H 6.018263 7.072416 9.157790 8.893052 9.919549 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497445 1.081268 2.233102 2.940481 38 H 6.220106 4.855482 2.719775 2.747603 2.166067 39 H 8.167304 6.884398 5.064705 4.657061 3.406995 40 H 6.949024 6.185118 5.912609 4.627199 3.407022 41 H 4.468338 3.764025 4.060000 2.665937 2.147173 42 H 2.705602 3.908827 6.128625 5.933265 7.124246 43 H 2.775241 3.500331 5.244173 5.409441 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515991 13.763683 13.980689 12.974846 11.647481 33 H 9.546103 10.897214 11.455163 10.758732 9.388916 34 H 8.977049 10.256183 10.628418 9.791781 8.445417 35 H 11.173438 12.192706 12.096095 10.952452 9.811960 36 H 6.257395 7.325875 7.312099 6.215272 4.918275 37 H 2.893348 4.226968 5.274265 5.306359 4.314890 38 H 1.085010 2.130459 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326711 9.474902 9.586128 8.565897 7.281280 43 H 7.730591 8.979891 9.340418 8.529124 7.205094 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014908 5.202389 3.817951 0.000000 35 H 13.299275 6.172360 7.344516 4.269943 0.000000 36 H 8.627974 6.802857 5.447695 4.514532 5.834169 37 H 6.607028 10.723588 7.262119 7.003734 10.079381 38 H 4.580430 12.518295 9.275858 8.898393 11.461869 39 H 2.671523 14.650901 11.616962 11.075286 13.164826 40 H 2.675272 13.314449 11.386593 10.303013 11.063802 41 H 4.599810 10.895465 8.955300 7.883925 8.943223 42 H 10.907913 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615633 2.225204 0.000000 39 H 8.328838 4.672844 2.454423 0.000000 40 H 6.535657 6.330955 4.959227 4.302660 0.000000 41 H 4.103687 4.794083 4.299278 4.958843 2.482748 42 H 2.689558 7.105184 8.497640 10.407600 8.902983 43 H 3.324281 6.077522 7.689570 9.801694 9.060980 41 42 43 41 H 0.000000 42 H 6.540922 0.000000 43 H 6.690916 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211148468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3208 998. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000323 -0.000000049 -0.000000074 2 9 -0.000000644 -0.000000062 0.000000327 3 9 -0.000000474 0.000000157 -0.000000009 4 8 -0.000000120 0.000000070 -0.000000111 5 1 -0.000000016 0.000000021 0.000000001 6 7 -0.000000515 0.000000425 -0.000000390 7 7 -0.000000626 0.000000374 -0.000000355 8 7 -0.000000390 0.000000335 -0.000000283 9 7 0.000000224 -0.000000086 0.000000027 10 7 0.000000972 -0.000000472 0.000000331 11 6 -0.000000648 0.000000470 -0.000000390 12 6 -0.000000354 0.000000366 -0.000000421 13 6 -0.000000244 0.000000261 -0.000000282 14 6 -0.000000162 0.000000176 -0.000000115 15 6 -0.000000413 0.000000060 0.000000033 16 6 -0.000000454 0.000000039 0.000000103 17 6 -0.000000632 -0.000000072 0.000000221 18 6 -0.000000756 -0.000000053 0.000000269 19 6 -0.000000696 0.000000052 0.000000182 20 6 -0.000000602 0.000000026 0.000000052 21 6 -0.000000085 0.000000028 -0.000000051 22 6 0.000000125 0.000000030 -0.000000020 23 6 0.000000501 -0.000000112 0.000000007 24 6 0.000000415 -0.000000128 0.000000027 25 6 0.000000550 -0.000000216 0.000000119 26 6 0.000000759 -0.000000251 0.000000126 27 6 0.000000882 -0.000000278 0.000000174 28 6 0.000000764 -0.000000344 0.000000238 29 6 0.000000531 -0.000000318 0.000000247 30 6 0.000000433 -0.000000203 0.000000186 31 6 0.000000904 -0.000000437 0.000000205 32 1 -0.000000831 0.000000486 -0.000000386 33 1 -0.000000191 0.000000354 -0.000000396 34 1 -0.000000341 0.000000029 0.000000087 35 1 -0.000000885 -0.000000089 0.000000381 36 1 -0.000000156 0.000000047 -0.000000023 37 1 0.000000662 -0.000000144 -0.000000009 38 1 0.000000860 -0.000000227 0.000000056 39 1 0.000001053 -0.000000346 0.000000141 40 1 0.000000465 -0.000000327 0.000000263 41 1 0.000000263 -0.000000192 0.000000164 42 1 -0.000000333 0.000000288 -0.000000280 43 1 -0.000000120 0.000000315 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001053 RMS 0.000000381 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 0.000000016 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -5.37D-11 DEPred=-2.18D-12 R= 2.46D+01 Trust test= 2.46D+01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00071 0.00349 0.00457 0.00485 0.00906 Eigenvalues --- 0.01237 0.01503 0.01532 0.01707 0.01786 Eigenvalues --- 0.01818 0.01878 0.01963 0.02017 0.02060 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02244 Eigenvalues --- 0.02288 0.02295 0.02418 0.02481 0.02502 Eigenvalues --- 0.02563 0.03566 0.04645 0.04881 0.05346 Eigenvalues --- 0.05551 0.06175 0.06371 0.07282 0.07515 Eigenvalues --- 0.07956 0.08175 0.09471 0.12680 0.12977 Eigenvalues --- 0.15561 0.15668 0.15810 0.15977 0.15994 Eigenvalues --- 0.16000 0.16003 0.16010 0.16016 0.16126 Eigenvalues --- 0.16291 0.16757 0.19143 0.20709 0.22036 Eigenvalues --- 0.22640 0.22932 0.23244 0.23578 0.23771 Eigenvalues --- 0.23930 0.24444 0.24625 0.24833 0.24908 Eigenvalues --- 0.25055 0.25205 0.25296 0.25850 0.26150 Eigenvalues --- 0.27045 0.28348 0.32086 0.33420 0.34041 Eigenvalues --- 0.34364 0.34618 0.34948 0.35220 0.35318 Eigenvalues --- 0.35358 0.35378 0.35459 0.35540 0.35685 Eigenvalues --- 0.35857 0.35938 0.36355 0.36605 0.39362 Eigenvalues --- 0.39969 0.40501 0.40961 0.41752 0.42361 Eigenvalues --- 0.43350 0.43671 0.44549 0.45321 0.45490 Eigenvalues --- 0.46155 0.46546 0.46645 0.47057 0.48824 Eigenvalues --- 0.49236 0.51041 0.51528 0.52146 0.52186 Eigenvalues --- 0.53709 0.53962 0.54309 0.55749 0.56623 Eigenvalues --- 0.60021 0.65904 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.25097652D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14291311D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 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2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 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-3.13456 D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00001 0.00001 0.00755 D79 -3.05869 0.00000 0.00000 0.00007 0.00007 -3.05862 D80 0.08219 0.00000 0.00000 0.00006 0.00006 0.08225 D81 0.09579 0.00000 0.00000 0.00007 0.00007 0.09585 D82 -3.04653 0.00000 0.00000 0.00007 0.00007 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.220224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184419 5.341901 7.723885 2 9 0 -0.328874 7.423323 1.449464 3 9 0 2.957728 10.173408 4.813213 4 8 0 2.719045 5.928616 5.038502 5 1 0 1.768664 5.754299 5.013079 6 7 0 5.161023 6.085093 1.612897 7 7 0 4.922075 8.146517 2.519091 8 7 0 4.749609 7.189702 3.458751 9 7 0 1.884174 7.712825 8.753835 10 7 0 -0.102149 9.172079 15.948279 11 6 0 5.165710 7.432941 1.435021 12 6 0 4.891450 5.970671 2.898521 13 6 0 4.419328 7.539627 4.816295 14 6 0 2.920998 7.321132 5.138648 15 6 0 2.018444 8.108165 4.122802 16 6 0 1.206825 7.407831 3.224548 17 6 0 0.446497 8.112720 2.301809 18 6 0 0.412230 9.511268 2.296257 19 6 0 1.251859 10.166444 3.164304 20 6 0 2.058536 9.501083 4.040548 21 6 0 2.569984 7.837819 6.475866 22 6 0 2.206123 7.113952 7.600574 23 6 0 1.742500 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090097 6.428876 12.153213 27 6 0 0.738558 6.903641 13.406887 28 6 0 0.555681 8.279161 13.604820 29 6 0 0.730412 9.168727 12.535499 30 6 0 1.081542 8.683764 11.286002 31 6 0 0.192911 8.772490 14.897276 32 1 0 5.360176 7.903611 0.480969 33 1 0 4.789267 5.054053 3.461049 34 1 0 1.200425 6.325480 3.177415 35 1 0 -0.315427 10.020273 1.666417 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573548 4.608206 9.957099 38 1 0 1.235045 5.361455 12.023404 39 1 0 0.606610 6.217307 14.236272 40 1 0 0.589174 10.232901 12.691090 41 1 0 1.218937 9.363416 10.452467 42 1 0 4.679708 8.586961 4.956612 43 1 0 5.002329 6.920840 5.503856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072292 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459222 4.580649 0.966570 0.000000 6 N 6.837886 5.653012 5.640111 4.209812 4.814433 7 N 6.515405 5.407363 3.637299 4.014954 4.678321 8 N 5.309043 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637750 4.768174 4.205248 4.224029 10 N 9.356245 14.605656 11.591169 11.726143 11.608607 11 C 7.267073 5.494612 4.878271 4.608062 5.211551 12 C 5.568438 5.609077 5.006828 3.049693 3.777560 13 C 4.275382 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046562 2.347239 3.638398 2.786632 2.499735 17 C 6.332196 1.342744 4.106077 4.174239 3.829002 18 C 7.069895 2.371879 3.640475 5.067218 4.830720 19 C 6.703407 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660185 4.206490 2.869202 2.955530 23 C 1.695887 8.397488 6.635871 4.446765 4.349518 24 C 2.561639 8.535730 6.096085 4.904036 4.844941 25 C 3.995034 9.758856 7.092429 6.362737 6.280250 26 C 4.690203 10.843092 8.448974 7.315931 7.203959 27 C 6.068448 12.016216 9.458717 8.654644 8.534525 28 C 6.772421 12.217511 9.308617 9.142593 9.036829 29 C 6.317465 11.272476 8.099631 8.405829 8.326050 30 C 5.007301 10.016759 6.901892 7.021646 6.957261 31 C 8.197108 13.525389 10.549649 10.567138 10.454178 32 H 8.313099 5.790851 5.449043 5.625592 6.169159 33 H 5.003985 5.987928 5.602738 2.745731 3.467446 34 H 4.754583 2.555353 4.535471 2.434616 2.004696 35 H 8.051665 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161001 7.703700 5.219985 5.078872 38 H 4.403130 10.886016 8.837951 7.163294 7.041572 39 H 6.757736 12.877579 10.486778 9.441647 9.307633 40 H 7.151211 11.623713 8.226453 9.034673 8.966657 41 H 4.954785 9.338830 5.956565 6.584769 6.550944 42 H 4.941121 6.224149 2.345760 3.304194 4.062184 43 H 3.919464 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949026 6.043367 0.000000 10 N 15.579912 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809075 14.334616 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317293 2.956992 4.649815 12.061125 16 C 4.470206 3.853104 3.557211 5.578964 12.911984 17 C 5.178092 4.480977 4.550522 6.622345 13.698518 18 C 5.895481 4.717086 5.055088 6.863040 13.665918 19 C 5.860534 4.238737 4.602385 6.137013 12.893879 20 C 5.214202 3.514190 3.594836 5.044139 12.106646 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483665 7.993099 6.833118 2.306966 7.774263 24 C 8.886523 8.038810 7.016726 1.344024 6.863079 25 C 10.307778 9.344273 8.378397 2.437870 5.391418 26 C 11.304375 10.509550 9.463855 3.719524 4.832095 27 C 12.622457 11.729904 10.730134 4.859847 3.508742 28 C 13.031858 11.915384 11.032619 5.061392 2.592652 29 C 12.183693 10.906117 10.122147 4.213289 3.512867 30 C 10.815000 9.586296 8.772275 2.828218 4.834915 31 C 14.435338 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597137 14.029077 34 H 4.265190 4.195265 3.663706 5.786942 13.148946 35 H 6.743888 5.627561 6.072823 7.771361 14.308616 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202005 8.891358 7.679845 3.344098 7.715642 38 H 11.149691 10.568005 9.436521 4.079263 5.631481 39 H 13.420497 12.634770 11.587275 5.824591 3.487690 40 H 12.681975 11.251515 10.573853 4.850751 3.494646 41 H 10.218877 8.839261 8.130359 2.460151 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573018 11.841019 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165823 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534200 3.582134 2.571973 3.621958 23 C 8.843722 7.199052 5.653471 4.745035 5.856765 24 C 9.040724 7.621857 5.697484 4.798784 5.769161 25 C 10.401986 9.046219 7.014424 6.164965 7.040208 26 C 11.510795 10.015465 8.133136 7.304275 8.256472 27 C 12.775187 11.337667 9.367540 8.561607 9.448980 28 C 13.041183 11.779340 9.628751 8.842432 9.595706 29 C 12.079133 10.973293 8.709086 7.932571 8.576555 30 C 10.737170 9.603443 7.369327 6.559751 7.247105 31 C 14.413724 13.186985 11.000396 10.236196 10.948204 32 H 1.081463 3.130579 4.451150 5.289882 4.946915 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470558 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669983 7.917595 6.566548 5.691490 6.818113 38 H 11.482815 9.849057 8.174747 7.354089 8.401049 39 H 13.643137 12.122923 10.247990 9.452067 10.385128 40 H 12.469304 11.513930 9.161670 8.423490 8.942755 41 H 10.030857 9.058706 6.733137 5.941768 6.502270 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257511 2.993126 22 C 4.498285 5.671924 6.091055 5.468895 4.288818 23 C 6.445254 7.635362 8.231598 7.773591 6.665361 24 C 6.550293 7.636260 8.001433 7.379635 6.304622 25 C 7.853039 8.849484 9.092341 8.412449 7.412325 26 C 8.982930 10.014974 10.349890 9.736327 8.728784 27 C 10.205563 11.174521 11.417193 10.761964 9.809045 28 C 10.437109 11.304763 11.376390 10.632539 9.758431 29 C 9.487969 10.291947 10.249910 9.438573 8.604567 30 C 8.162766 9.024694 9.052527 8.257684 7.356571 31 C 11.795885 12.615283 12.624562 11.862846 11.039925 32 H 5.002335 5.244372 5.510173 5.403607 5.111100 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300660 8.494429 9.169361 8.782913 7.692921 38 H 9.033732 10.134134 10.607325 10.078286 9.029986 39 H 11.092144 12.085099 12.387570 11.772871 10.809443 40 H 9.898380 10.604370 10.421353 9.550038 8.804911 41 H 7.487809 8.282157 8.197340 7.332344 6.468121 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826902 9.881931 10.034136 11.375500 33 H 4.665157 5.296365 6.648704 7.244073 8.689836 34 H 3.878485 4.604069 6.256842 6.591455 7.960656 35 H 6.018264 7.072420 9.157800 8.893061 9.919560 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220097 4.855478 2.719778 2.747601 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933260 7.124242 43 H 2.775240 3.500327 5.244164 5.409433 6.721832 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515978 13.763671 13.980689 12.974858 11.647493 33 H 9.546084 10.897198 11.455159 10.758741 9.388926 34 H 8.977071 10.256203 10.628421 9.791768 8.445403 35 H 11.173474 12.192740 12.096105 10.952436 9.811941 36 H 6.257390 7.325872 7.312101 6.215280 4.918283 37 H 2.893350 4.226968 5.274261 5.306353 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874256 3.398948 2.148391 1.084244 42 H 8.326686 9.474881 9.586127 8.565917 7.281302 43 H 7.730558 8.979863 9.340414 8.529143 7.205116 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874026 4.162547 0.000000 34 H 12.014911 5.202389 3.817953 0.000000 35 H 13.299285 6.172360 7.344518 4.269943 0.000000 36 H 8.627977 6.802859 5.447696 4.514532 5.834169 37 H 6.607024 10.723586 7.262114 7.003740 10.079390 38 H 4.580430 12.518269 9.275824 8.898430 11.461925 39 H 2.671523 14.650883 11.616936 11.075316 13.164875 40 H 2.675272 13.314470 11.386611 10.302989 11.063766 41 H 4.599810 10.895488 8.955322 7.883894 8.943176 42 H 10.907913 4.578360 3.837988 4.515003 6.150703 43 H 10.714264 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615622 2.225215 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535669 6.330947 4.959228 4.302660 0.000000 41 H 4.103702 4.794075 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497596 10.407568 8.903018 43 H 3.324282 6.077516 7.689513 9.801652 9.061016 41 42 43 41 H 0.000000 42 H 6.540966 0.000000 43 H 6.690962 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209876162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3369 2675. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 945 573. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000306 -0.000000010 -0.000000022 2 9 -0.000000684 -0.000000104 0.000000283 3 9 -0.000000538 0.000000114 -0.000000039 4 8 -0.000000089 0.000000109 -0.000000116 5 1 -0.000000049 0.000000015 0.000000001 6 7 -0.000000527 0.000000445 -0.000000410 7 7 -0.000000604 0.000000414 -0.000000325 8 7 -0.000000391 0.000000339 -0.000000340 9 7 0.000000202 -0.000000068 0.000000058 10 7 0.000000976 -0.000000467 0.000000336 11 6 -0.000000660 0.000000407 -0.000000377 12 6 -0.000000336 0.000000366 -0.000000402 13 6 -0.000000274 0.000000285 -0.000000283 14 6 -0.000000177 0.000000097 -0.000000121 15 6 -0.000000393 0.000000081 0.000000051 16 6 -0.000000417 -0.000000003 0.000000144 17 6 -0.000000631 -0.000000067 0.000000215 18 6 -0.000000778 -0.000000025 0.000000256 19 6 -0.000000696 0.000000088 0.000000211 20 6 -0.000000484 0.000000058 0.000000092 21 6 -0.000000083 0.000000090 -0.000000064 22 6 0.000000120 -0.000000066 -0.000000010 23 6 0.000000509 -0.000000073 -0.000000026 24 6 0.000000440 -0.000000196 0.000000071 25 6 0.000000540 -0.000000212 0.000000087 26 6 0.000000768 -0.000000252 0.000000070 27 6 0.000000862 -0.000000358 0.000000144 28 6 0.000000766 -0.000000338 0.000000227 29 6 0.000000572 -0.000000272 0.000000211 30 6 0.000000452 -0.000000243 0.000000159 31 6 0.000000877 -0.000000408 0.000000295 32 1 -0.000000834 0.000000488 -0.000000384 33 1 -0.000000185 0.000000354 -0.000000400 34 1 -0.000000350 0.000000006 0.000000082 35 1 -0.000000898 -0.000000082 0.000000370 36 1 -0.000000164 0.000000054 -0.000000009 37 1 0.000000675 -0.000000105 -0.000000037 38 1 0.000000831 -0.000000217 0.000000056 39 1 0.000001037 -0.000000356 0.000000156 40 1 0.000000475 -0.000000307 0.000000273 41 1 0.000000282 -0.000000186 0.000000175 42 1 -0.000000338 0.000000293 -0.000000287 43 1 -0.000000110 0.000000309 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000380 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 0.000000018 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= 5.23D-11 DEPred=-7.22D-12 R=-7.24D+00 Trust test=-7.24D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00348 0.00460 0.00484 0.00911 Eigenvalues --- 0.01240 0.01502 0.01532 0.01708 0.01786 Eigenvalues --- 0.01820 0.01866 0.01977 0.02017 0.02053 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02176 0.02200 0.02208 0.02228 Eigenvalues --- 0.02288 0.02296 0.02419 0.02481 0.02502 Eigenvalues --- 0.02566 0.03560 0.04648 0.04881 0.05342 Eigenvalues --- 0.05548 0.06175 0.06373 0.07282 0.07525 Eigenvalues --- 0.07958 0.08175 0.09478 0.12694 0.12980 Eigenvalues --- 0.15558 0.15666 0.15823 0.15977 0.15993 Eigenvalues --- 0.16000 0.16004 0.16010 0.16017 0.16127 Eigenvalues --- 0.16288 0.16722 0.19141 0.20713 0.22038 Eigenvalues --- 0.22635 0.22941 0.23262 0.23577 0.23775 Eigenvalues --- 0.23927 0.24444 0.24632 0.24841 0.24908 Eigenvalues --- 0.25055 0.25203 0.25300 0.25850 0.26126 Eigenvalues --- 0.27065 0.28354 0.32082 0.33416 0.34067 Eigenvalues --- 0.34372 0.34606 0.34947 0.35220 0.35320 Eigenvalues --- 0.35358 0.35378 0.35459 0.35540 0.35679 Eigenvalues --- 0.35863 0.35941 0.36396 0.36591 0.39398 Eigenvalues --- 0.39955 0.40537 0.40955 0.41753 0.42362 Eigenvalues --- 0.43349 0.43693 0.44576 0.45347 0.45498 Eigenvalues --- 0.46156 0.46551 0.46652 0.47054 0.48811 Eigenvalues --- 0.49302 0.51037 0.51532 0.52138 0.52154 Eigenvalues --- 0.53722 0.53918 0.54312 0.55754 0.56615 Eigenvalues --- 0.60038 0.65993 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.15898194D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44011 0.55989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 0.00000 -0.00000 0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 -0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 -0.00000 0.00000 -0.00000 1.78678 A4 1.78407 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3.13808 D77 -3.12176 -0.00000 -0.00000 -0.00000 -0.00000 -3.12176 D78 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D79 -3.05862 -0.00000 -0.00004 -0.00000 -0.00004 -3.05866 D80 0.08225 -0.00000 -0.00004 -0.00000 -0.00004 0.08222 D81 0.09585 -0.00000 -0.00004 -0.00000 -0.00004 0.09582 D82 -3.04646 -0.00000 -0.00004 -0.00000 -0.00004 -3.04650 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 -0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 -0.00000 -0.00000 -0.00000 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 -0.00000 0.00000 3.13755 D98 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.110289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184430 5.341901 7.723887 2 9 0 -0.328878 7.423304 1.449470 3 9 0 2.957718 10.173409 4.813211 4 8 0 2.719056 5.928616 5.038504 5 1 0 1.768675 5.754294 5.013081 6 7 0 5.161028 6.085103 1.612894 7 7 0 4.922070 8.146527 2.519088 8 7 0 4.749611 7.189711 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172082 15.948277 11 6 0 5.165707 7.432951 1.435018 12 6 0 4.891457 5.970680 2.898520 13 6 0 4.419330 7.539635 4.816293 14 6 0 2.921002 7.321133 5.138649 15 6 0 2.018442 8.108161 4.122804 16 6 0 1.206824 7.407821 3.224551 17 6 0 0.446491 8.112706 2.301814 18 6 0 0.412217 9.511254 2.296261 19 6 0 1.251845 10.166435 3.164305 20 6 0 2.058527 9.501078 4.040548 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206127 7.113952 7.600574 23 6 0 1.742508 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090055 6.428872 12.153203 27 6 0 0.738516 6.903638 13.406877 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730452 9.168732 12.535508 30 6 0 1.081581 8.683768 11.286011 31 6 0 0.192910 8.772493 14.897274 32 1 0 5.360169 7.903622 0.480965 33 1 0 4.789280 5.054062 3.461048 34 1 0 1.200430 6.325471 3.177419 35 1 0 -0.315444 10.020255 1.666422 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573562 4.608205 9.957101 38 1 0 1.234968 5.361448 12.023387 39 1 0 0.606535 6.217302 14.236254 40 1 0 0.589245 10.232909 12.691105 41 1 0 1.219008 9.363422 10.452483 42 1 0 4.679705 8.586970 4.956609 43 1 0 5.002336 6.920852 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837888 5.653013 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224028 10 N 9.356245 14.605650 11.591167 11.726143 11.608608 11 C 7.267075 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609078 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829001 18 C 7.069891 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397482 6.635871 4.446765 4.349516 24 C 2.561639 8.535724 6.096085 4.904036 4.844940 25 C 3.995035 9.758849 7.092428 6.362737 6.280249 26 C 4.690203 10.843069 8.448976 7.315931 7.203951 27 C 6.068448 12.016195 9.458718 8.654644 8.534519 28 C 6.772421 12.217505 9.308615 9.142593 9.036829 29 C 6.317466 11.272485 8.099627 8.405829 8.326055 30 C 5.007302 10.016770 6.901888 7.021647 6.957267 31 C 8.197109 13.525384 10.549648 10.567138 10.454178 32 H 8.313101 5.790852 5.449042 5.625592 6.169158 33 H 5.003988 5.987929 5.602738 2.745731 3.467446 34 H 4.754580 2.555353 4.535471 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109061 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160996 7.703700 5.219985 5.078870 38 H 4.403131 10.885980 8.837956 7.163294 7.041559 39 H 6.757736 12.877549 10.486781 9.441646 9.307623 40 H 7.151211 11.623733 8.226446 9.034674 8.966666 41 H 4.954786 9.338856 5.956557 6.584770 6.550956 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919468 6.716571 3.903405 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579913 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649813 12.061122 16 C 4.470206 3.853104 3.557212 5.578961 12.911980 17 C 5.178092 4.480977 4.550522 6.622342 13.698513 18 C 5.895481 4.717086 5.055089 6.863036 13.665912 19 C 5.860534 4.238736 4.602385 6.137010 12.893874 20 C 5.214202 3.514190 3.594835 5.044138 12.106642 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993101 6.833120 2.306966 7.774264 24 C 8.886525 8.038812 7.016728 1.344024 6.863079 25 C 10.307780 9.344275 8.378399 2.437870 5.391418 26 C 11.304384 10.509560 9.463866 3.719525 4.832095 27 C 12.622465 11.729912 10.730143 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183688 10.906110 10.122140 4.213288 3.512867 30 C 10.814995 9.586288 8.772267 2.828216 4.834915 31 C 14.435339 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265190 4.195265 3.663706 5.786939 13.148944 35 H 6.743888 5.627561 6.072824 7.771356 14.308609 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202007 8.891359 7.679847 3.344098 7.715644 38 H 11.149707 10.568022 9.436540 4.079266 5.631481 39 H 13.420510 12.634783 11.587289 5.824592 3.487690 40 H 12.681965 11.251502 10.573840 4.850749 3.494646 41 H 10.218865 8.839245 8.130344 2.460147 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573021 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843724 7.199055 5.653474 4.745035 5.856763 24 C 9.040726 7.621860 5.697487 4.798784 5.769159 25 C 10.401988 9.046221 7.014426 6.164965 7.040206 26 C 11.510804 10.015476 8.133148 7.304277 8.256466 27 C 12.775194 11.337676 9.367550 8.561608 9.448973 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079127 10.973287 8.709078 7.932569 8.576556 30 C 10.737164 9.603437 7.369318 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669985 7.917597 6.566550 5.691490 6.818111 38 H 11.482830 9.849075 8.174769 7.354094 8.401040 39 H 13.643148 12.122937 10.248006 9.452069 10.385119 40 H 12.469293 11.513919 9.161655 8.423486 8.942759 41 H 10.030843 9.058694 6.733118 5.941764 6.502277 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091052 5.468893 4.288817 23 C 6.445250 7.635356 8.231593 7.773588 6.665359 24 C 6.550289 7.636255 8.001428 7.379631 6.304620 25 C 7.853035 8.849479 9.092335 8.412444 7.412322 26 C 8.982917 10.014956 10.349872 9.736316 8.728778 27 C 10.205551 11.174504 11.417176 10.761953 9.809039 28 C 10.437106 11.304758 11.376384 10.632534 9.758427 29 C 9.487974 10.291954 10.249916 9.438575 8.604568 30 C 8.162773 9.024702 9.052535 8.257687 7.356572 31 C 11.795881 12.615278 12.624556 11.862841 11.039922 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300656 8.494424 9.169356 8.782910 7.692919 38 H 9.033711 10.134106 10.607299 10.078270 9.029978 39 H 11.092127 12.085075 12.387547 11.772856 10.809435 40 H 9.898392 10.604386 10.421368 9.550046 8.804914 41 H 7.487824 8.282178 8.197361 7.332356 6.468126 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471048 5.545566 4.967573 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648708 7.244076 8.689839 34 H 3.878484 4.604067 6.256838 6.591451 7.960652 35 H 6.018263 7.072417 9.157794 8.893054 9.919553 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220102 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884397 5.064705 4.657061 3.406995 40 H 6.949027 6.185119 5.912607 4.627199 3.407022 41 H 4.468342 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128623 5.933263 7.124244 43 H 2.775241 3.500330 5.244169 5.409438 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515985 13.763678 13.980689 12.974852 11.647487 33 H 9.546095 10.897207 11.455162 10.758737 9.388921 34 H 8.977058 10.256190 10.628418 9.791774 8.445410 35 H 11.173452 12.192719 12.096097 10.952443 9.811950 36 H 6.257393 7.325874 7.312100 6.215276 4.918278 37 H 2.893349 4.226968 5.274263 5.306356 4.314888 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326700 9.474893 9.586128 8.565906 7.281290 43 H 7.730577 8.979879 9.340417 8.529133 7.205104 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817954 0.000000 35 H 13.299278 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003736 10.079384 38 H 4.580430 12.518284 9.275843 8.898408 11.461892 39 H 2.671523 14.650893 11.616951 11.075298 13.164846 40 H 2.675272 13.314458 11.386602 10.303001 11.063784 41 H 4.599810 10.895475 8.955310 7.883910 8.943200 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615628 2.225209 0.000000 39 H 8.328836 4.672845 2.454423 0.000000 40 H 6.535662 6.330951 4.959227 4.302660 0.000000 41 H 4.103694 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497620 10.407586 8.902999 43 H 3.324282 6.077519 7.689546 9.801676 9.060997 41 42 43 41 H 0.000000 42 H 6.540942 0.000000 43 H 6.690937 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210676233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2021 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2619 2514. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000320 -0.000000025 -0.000000083 2 9 -0.000000646 -0.000000068 0.000000328 3 9 -0.000000492 0.000000149 -0.000000012 4 8 -0.000000072 0.000000107 -0.000000118 5 1 -0.000000063 0.000000017 -0.000000003 6 7 -0.000000514 0.000000423 -0.000000430 7 7 -0.000000597 0.000000378 -0.000000327 8 7 -0.000000391 0.000000352 -0.000000345 9 7 0.000000223 -0.000000088 0.000000018 10 7 0.000000975 -0.000000472 0.000000326 11 6 -0.000000670 0.000000461 -0.000000369 12 6 -0.000000351 0.000000375 -0.000000367 13 6 -0.000000252 0.000000265 -0.000000292 14 6 -0.000000193 0.000000113 -0.000000086 15 6 -0.000000388 0.000000035 0.000000040 16 6 -0.000000469 0.000000016 0.000000080 17 6 -0.000000625 -0.000000009 0.000000226 18 6 -0.000000755 -0.000000064 0.000000282 19 6 -0.000000746 0.000000009 0.000000152 20 6 -0.000000543 0.000000087 0.000000063 21 6 -0.000000082 0.000000045 -0.000000031 22 6 0.000000130 0.000000001 -0.000000005 23 6 0.000000503 -0.000000116 -0.000000007 24 6 0.000000429 -0.000000104 0.000000037 25 6 0.000000545 -0.000000199 0.000000107 26 6 0.000000767 -0.000000250 0.000000111 27 6 0.000000880 -0.000000316 0.000000162 28 6 0.000000769 -0.000000342 0.000000220 29 6 0.000000545 -0.000000298 0.000000220 30 6 0.000000434 -0.000000220 0.000000164 31 6 0.000000883 -0.000000412 0.000000280 32 1 -0.000000830 0.000000485 -0.000000393 33 1 -0.000000189 0.000000343 -0.000000398 34 1 -0.000000342 0.000000012 0.000000088 35 1 -0.000000872 -0.000000093 0.000000387 36 1 -0.000000165 0.000000050 -0.000000016 37 1 0.000000661 -0.000000157 -0.000000001 38 1 0.000000855 -0.000000239 0.000000052 39 1 0.000001049 -0.000000356 0.000000156 40 1 0.000000465 -0.000000315 0.000000269 41 1 0.000000268 -0.000000193 0.000000168 42 1 -0.000000338 0.000000300 -0.000000285 43 1 -0.000000114 0.000000312 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001049 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000009 Search for a local minimum. Step number 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= 2.36D-11 DEPred=-8.11D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00072 0.00353 0.00455 0.00486 0.00902 Eigenvalues --- 0.01236 0.01503 0.01532 0.01706 0.01786 Eigenvalues --- 0.01818 0.01878 0.01959 0.02017 0.02059 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02247 Eigenvalues --- 0.02288 0.02295 0.02420 0.02481 0.02502 Eigenvalues --- 0.02564 0.03566 0.04645 0.04882 0.05342 Eigenvalues --- 0.05545 0.06177 0.06373 0.07288 0.07517 Eigenvalues --- 0.07957 0.08174 0.09470 0.12677 0.12988 Eigenvalues --- 0.15562 0.15667 0.15806 0.15976 0.15994 Eigenvalues --- 0.16000 0.16003 0.16010 0.16016 0.16126 Eigenvalues --- 0.16285 0.16774 0.19145 0.20711 0.22036 Eigenvalues --- 0.22644 0.22930 0.23238 0.23574 0.23769 Eigenvalues --- 0.23924 0.24448 0.24631 0.24832 0.24907 Eigenvalues --- 0.25055 0.25208 0.25303 0.25849 0.26128 Eigenvalues --- 0.27039 0.28361 0.32078 0.33425 0.34031 Eigenvalues --- 0.34361 0.34609 0.34949 0.35219 0.35318 Eigenvalues --- 0.35358 0.35378 0.35459 0.35540 0.35687 Eigenvalues --- 0.35857 0.35938 0.36334 0.36599 0.39375 Eigenvalues --- 0.39993 0.40505 0.40956 0.41755 0.42362 Eigenvalues --- 0.43347 0.43663 0.44536 0.45322 0.45496 Eigenvalues --- 0.46155 0.46543 0.46643 0.47056 0.48820 Eigenvalues --- 0.49218 0.51037 0.51539 0.52143 0.52231 Eigenvalues --- 0.53707 0.53891 0.54314 0.55768 0.56619 Eigenvalues --- 0.60016 0.65870 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.49701913D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.17196911D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 -0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 -0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12940 D5 -2.89982 0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 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0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 -0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 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-3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D78 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05866 0.00000 0.00000 0.00004 0.00004 -3.05862 D80 0.08222 0.00000 0.00000 0.00004 0.00004 0.08225 D81 0.09582 0.00000 0.00000 0.00004 0.00004 0.09585 D82 -3.04650 0.00000 0.00000 0.00004 0.00004 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01074 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.247378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184419 5.341902 7.723885 2 9 0 -0.328874 7.423323 1.449464 3 9 0 2.957728 10.173408 4.813213 4 8 0 2.719045 5.928616 5.038502 5 1 0 1.768664 5.754299 5.013079 6 7 0 5.161023 6.085093 1.612897 7 7 0 4.922075 8.146517 2.519091 8 7 0 4.749609 7.189702 3.458751 9 7 0 1.884173 7.712825 8.753834 10 7 0 -0.102149 9.172078 15.948279 11 6 0 5.165710 7.432941 1.435021 12 6 0 4.891449 5.970671 2.898521 13 6 0 4.419328 7.539627 4.816295 14 6 0 2.920998 7.321132 5.138648 15 6 0 2.018444 8.108165 4.122802 16 6 0 1.206825 7.407831 3.224548 17 6 0 0.446497 8.112720 2.301809 18 6 0 0.412230 9.511268 2.296257 19 6 0 1.251859 10.166444 3.164303 20 6 0 2.058536 9.501083 4.040548 21 6 0 2.569984 7.837819 6.475866 22 6 0 2.206122 7.113952 7.600574 23 6 0 1.742500 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090097 6.428876 12.153213 27 6 0 0.738558 6.903641 13.406887 28 6 0 0.555681 8.279161 13.604820 29 6 0 0.730412 9.168727 12.535500 30 6 0 1.081541 8.683764 11.286002 31 6 0 0.192911 8.772490 14.897276 32 1 0 5.360176 7.903611 0.480969 33 1 0 4.789266 5.054053 3.461049 34 1 0 1.200425 6.325480 3.177415 35 1 0 -0.315427 10.020273 1.666417 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573548 4.608206 9.957099 38 1 0 1.235045 5.361455 12.023404 39 1 0 0.606610 6.217307 14.236271 40 1 0 0.589174 10.232901 12.691090 41 1 0 1.218937 9.363416 10.452467 42 1 0 4.679708 8.586961 4.956612 43 1 0 5.002329 6.920840 5.503856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072292 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459222 4.580649 0.966570 0.000000 6 N 6.837885 5.653011 5.640111 4.209811 4.814433 7 N 6.515405 5.407363 3.637299 4.014954 4.678321 8 N 5.309043 5.466516 3.734690 2.865160 3.655455 9 N 2.602349 7.637750 4.768174 4.205247 4.224029 10 N 9.356245 14.605656 11.591169 11.726143 11.608607 11 C 7.267073 5.494611 4.878271 4.608062 5.211551 12 C 5.568437 5.609077 5.006828 3.049693 3.777560 13 C 4.275382 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046562 2.347239 3.638398 2.786632 2.499735 17 C 6.332197 1.342744 4.106077 4.174239 3.829002 18 C 7.069895 2.371879 3.640475 5.067218 4.830719 19 C 6.703407 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660185 4.206490 2.869202 2.955530 23 C 1.695887 8.397488 6.635871 4.446765 4.349518 24 C 2.561639 8.535730 6.096085 4.904036 4.844941 25 C 3.995034 9.758856 7.092429 6.362737 6.280250 26 C 4.690203 10.843092 8.448974 7.315931 7.203959 27 C 6.068448 12.016216 9.458717 8.654644 8.534525 28 C 6.772421 12.217511 9.308617 9.142593 9.036829 29 C 6.317465 11.272476 8.099631 8.405829 8.326050 30 C 5.007301 10.016760 6.901892 7.021646 6.957261 31 C 8.197108 13.525390 10.549649 10.567137 10.454178 32 H 8.313099 5.790851 5.449043 5.625592 6.169159 33 H 5.003984 5.987927 5.602738 2.745731 3.467446 34 H 4.754583 2.555353 4.535472 2.434616 2.004696 35 H 8.051665 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161002 7.703700 5.219985 5.078872 38 H 4.403130 10.886016 8.837951 7.163294 7.041572 39 H 6.757736 12.877580 10.486778 9.441646 9.307633 40 H 7.151211 11.623713 8.226453 9.034673 8.966657 41 H 4.954785 9.338830 5.956565 6.584769 6.550944 42 H 4.941121 6.224149 2.345760 3.304194 4.062184 43 H 3.919463 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949026 6.043367 0.000000 10 N 15.579912 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809075 14.334616 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317293 2.956991 4.649815 12.061125 16 C 4.470205 3.853104 3.557211 5.578964 12.911984 17 C 5.178091 4.480977 4.550522 6.622345 13.698518 18 C 5.895481 4.717086 5.055088 6.863040 13.665919 19 C 5.860534 4.238737 4.602385 6.137013 12.893880 20 C 5.214202 3.514190 3.594835 5.044139 12.106646 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483665 7.993099 6.833118 2.306966 7.774263 24 C 8.886523 8.038810 7.016726 1.344024 6.863079 25 C 10.307777 9.344273 8.378397 2.437870 5.391418 26 C 11.304375 10.509550 9.463855 3.719524 4.832095 27 C 12.622457 11.729904 10.730134 4.859847 3.508742 28 C 13.031858 11.915384 11.032618 5.061392 2.592652 29 C 12.183693 10.906117 10.122147 4.213289 3.512867 30 C 10.815000 9.586296 8.772275 2.828218 4.834915 31 C 14.435338 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452468 33 H 2.148700 3.235468 2.136018 6.597137 14.029077 34 H 4.265189 4.195264 3.663705 5.786942 13.148947 35 H 6.743887 5.627561 6.072823 7.771361 14.308616 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202004 8.891358 7.679845 3.344098 7.715642 38 H 11.149691 10.568004 9.436521 4.079263 5.631481 39 H 13.420497 12.634770 11.587275 5.824591 3.487690 40 H 12.681975 11.251515 10.573853 4.850751 3.494646 41 H 10.218877 8.839261 8.130359 2.460151 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573018 11.841019 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970115 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165823 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534200 3.582134 2.571973 3.621958 23 C 8.843722 7.199051 5.653471 4.745035 5.856765 24 C 9.040724 7.621857 5.697484 4.798784 5.769161 25 C 10.401986 9.046219 7.014424 6.164965 7.040208 26 C 11.510795 10.015465 8.133136 7.304275 8.256472 27 C 12.775187 11.337667 9.367540 8.561607 9.448980 28 C 13.041183 11.779340 9.628751 8.842432 9.595706 29 C 12.079133 10.973292 8.709086 7.932571 8.576555 30 C 10.737170 9.603443 7.369327 6.559751 7.247105 31 C 14.413724 13.186985 11.000396 10.236196 10.948205 32 H 1.081463 3.130579 4.451150 5.289882 4.946915 33 H 3.147317 1.080308 2.855105 3.382959 4.176479 34 H 4.470558 3.718512 3.810698 2.792514 2.177356 35 H 6.065534 6.710359 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669983 7.917594 6.566548 5.691490 6.818113 38 H 11.482814 9.849056 8.174747 7.354089 8.401049 39 H 13.643137 12.122923 10.247990 9.452067 10.385128 40 H 12.469304 11.513930 9.161670 8.423490 8.942755 41 H 10.030857 9.058706 6.733137 5.941768 6.502270 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257511 2.993126 22 C 4.498285 5.671924 6.091055 5.468896 4.288818 23 C 6.445255 7.635362 8.231598 7.773591 6.665361 24 C 6.550293 7.636260 8.001433 7.379635 6.304622 25 C 7.853039 8.849484 9.092341 8.412449 7.412325 26 C 8.982931 10.014974 10.349890 9.736328 8.728784 27 C 10.205563 11.174521 11.417193 10.761965 9.809045 28 C 10.437110 11.304763 11.376390 10.632539 9.758431 29 C 9.487969 10.291947 10.249910 9.438573 8.604568 30 C 8.162766 9.024694 9.052528 8.257684 7.356571 31 C 11.795885 12.615284 12.624562 11.862846 11.039925 32 H 5.002334 5.244371 5.510173 5.403607 5.111100 33 H 4.293028 5.436812 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863687 3.898166 2.685099 37 H 7.300660 8.494429 9.169361 8.782913 7.692921 38 H 9.033732 10.134134 10.607325 10.078286 9.029986 39 H 11.092144 12.085099 12.387571 11.772872 10.809443 40 H 9.898381 10.604371 10.421353 9.550038 8.804911 41 H 7.487809 8.282157 8.197341 7.332344 6.468121 42 H 4.056022 5.019258 5.113042 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033858 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826901 9.881931 10.034135 11.375500 33 H 4.665157 5.296365 6.648704 7.244073 8.689836 34 H 3.878485 4.604069 6.256842 6.591455 7.960656 35 H 6.018264 7.072420 9.157800 8.893061 9.919560 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220097 4.855477 2.719778 2.747601 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933260 7.124242 43 H 2.775240 3.500327 5.244164 5.409433 6.721832 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515978 13.763671 13.980689 12.974858 11.647493 33 H 9.546083 10.897197 11.455159 10.758741 9.388926 34 H 8.977072 10.256203 10.628421 9.791768 8.445403 35 H 11.173474 12.192740 12.096105 10.952436 9.811942 36 H 6.257390 7.325872 7.312101 6.215280 4.918283 37 H 2.893350 4.226968 5.274261 5.306353 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874256 3.398948 2.148391 1.084244 42 H 8.326686 9.474881 9.586127 8.565917 7.281302 43 H 7.730558 8.979863 9.340414 8.529143 7.205116 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874026 4.162547 0.000000 34 H 12.014911 5.202389 3.817952 0.000000 35 H 13.299286 6.172359 7.344518 4.269943 0.000000 36 H 8.627977 6.802859 5.447696 4.514532 5.834169 37 H 6.607024 10.723586 7.262114 7.003740 10.079390 38 H 4.580430 12.518269 9.275824 8.898430 11.461925 39 H 2.671523 14.650883 11.616936 11.075316 13.164875 40 H 2.675272 13.314470 11.386611 10.302989 11.063766 41 H 4.599810 10.895488 8.955322 7.883894 8.943177 42 H 10.907913 4.578360 3.837988 4.515002 6.150702 43 H 10.714264 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615622 2.225215 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535669 6.330947 4.959228 4.302660 0.000000 41 H 4.103702 4.794075 4.299278 4.958843 2.482748 42 H 2.689560 7.105180 8.497595 10.407568 8.903019 43 H 3.324282 6.077515 7.689513 9.801652 9.061016 41 42 43 41 H 0.000000 42 H 6.540966 0.000000 43 H 6.690963 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209959030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2538 829. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000312 -0.000000022 -0.000000048 2 9 -0.000000677 -0.000000099 0.000000290 3 9 -0.000000503 0.000000136 -0.000000018 4 8 -0.000000084 0.000000115 -0.000000116 5 1 -0.000000059 0.000000009 0.000000000 6 7 -0.000000521 0.000000446 -0.000000424 7 7 -0.000000603 0.000000389 -0.000000323 8 7 -0.000000392 0.000000351 -0.000000332 9 7 0.000000218 -0.000000081 0.000000025 10 7 0.000000978 -0.000000471 0.000000325 11 6 -0.000000663 0.000000419 -0.000000381 12 6 -0.000000339 0.000000375 -0.000000393 13 6 -0.000000276 0.000000278 -0.000000281 14 6 -0.000000174 0.000000131 -0.000000115 15 6 -0.000000395 0.000000048 0.000000048 16 6 -0.000000419 0.000000009 0.000000139 17 6 -0.000000624 -0.000000036 0.000000223 18 6 -0.000000764 -0.000000025 0.000000269 19 6 -0.000000719 0.000000055 0.000000183 20 6 -0.000000535 0.000000045 0.000000066 21 6 -0.000000083 0.000000069 -0.000000070 22 6 0.000000116 -0.000000024 0.000000015 23 6 0.000000508 -0.000000105 -0.000000013 24 6 0.000000433 -0.000000148 0.000000049 25 6 0.000000540 -0.000000207 0.000000104 26 6 0.000000764 -0.000000256 0.000000084 27 6 0.000000863 -0.000000339 0.000000153 28 6 0.000000767 -0.000000339 0.000000225 29 6 0.000000566 -0.000000281 0.000000221 30 6 0.000000453 -0.000000235 0.000000156 31 6 0.000000878 -0.000000408 0.000000294 32 1 -0.000000833 0.000000486 -0.000000385 33 1 -0.000000185 0.000000350 -0.000000398 34 1 -0.000000348 0.000000013 0.000000085 35 1 -0.000000889 -0.000000089 0.000000380 36 1 -0.000000164 0.000000046 -0.000000013 37 1 0.000000670 -0.000000127 -0.000000022 38 1 0.000000836 -0.000000226 0.000000054 39 1 0.000001037 -0.000000356 0.000000155 40 1 0.000000474 -0.000000308 0.000000273 41 1 0.000000280 -0.000000188 0.000000173 42 1 -0.000000338 0.000000290 -0.000000287 43 1 -0.000000107 0.000000311 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000380 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 0.000000013 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= 1.86D-11 DEPred=-2.25D-12 R=-8.30D+00 Trust test=-8.30D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 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 -1 0 0 Eigenvalues --- 0.00070 0.00348 0.00457 0.00485 0.00909 Eigenvalues --- 0.01239 0.01502 0.01532 0.01708 0.01786 Eigenvalues --- 0.01820 0.01867 0.01977 0.02018 0.02054 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02176 0.02201 0.02208 0.02231 Eigenvalues --- 0.02288 0.02296 0.02420 0.02481 0.02502 Eigenvalues --- 0.02567 0.03561 0.04648 0.04882 0.05336 Eigenvalues --- 0.05543 0.06170 0.06373 0.07282 0.07530 Eigenvalues --- 0.07956 0.08176 0.09477 0.12693 0.12984 Eigenvalues --- 0.15560 0.15671 0.15823 0.15978 0.15993 Eigenvalues --- 0.15999 0.16003 0.16010 0.16018 0.16127 Eigenvalues --- 0.16282 0.16730 0.19144 0.20717 0.22038 Eigenvalues --- 0.22638 0.22941 0.23258 0.23572 0.23765 Eigenvalues --- 0.23924 0.24445 0.24642 0.24843 0.24908 Eigenvalues --- 0.25056 0.25205 0.25308 0.25849 0.26108 Eigenvalues --- 0.27068 0.28364 0.32072 0.33427 0.34070 Eigenvalues --- 0.34370 0.34607 0.34950 0.35220 0.35318 Eigenvalues --- 0.35358 0.35377 0.35459 0.35540 0.35685 Eigenvalues --- 0.35861 0.35939 0.36388 0.36597 0.39397 Eigenvalues --- 0.39940 0.40536 0.40956 0.41757 0.42362 Eigenvalues --- 0.43326 0.43667 0.44569 0.45344 0.45505 Eigenvalues --- 0.46153 0.46546 0.46653 0.47043 0.48812 Eigenvalues --- 0.49272 0.51024 0.51539 0.52141 0.52200 Eigenvalues --- 0.53725 0.53852 0.54312 0.55760 0.56612 Eigenvalues --- 0.60041 0.65989 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.34088217D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00675469D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 -0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 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2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00001 0.00001 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78020 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 0.00000 0.00000 0.00000 0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10894 -0.00000 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0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00001 -0.00001 -3.12177 D78 0.00755 -0.00000 0.00000 -0.00001 -0.00001 0.00754 D79 -3.05862 -0.00000 0.00000 -0.00008 -0.00008 -3.05870 D80 0.08225 -0.00000 0.00000 -0.00008 -0.00008 0.08218 D81 0.09585 -0.00000 0.00000 -0.00008 -0.00008 0.09577 D82 -3.04646 -0.00000 0.00000 -0.00008 -0.00008 -3.04654 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00001 0.00001 3.13264 D94 -0.00623 0.00000 0.00000 0.00001 0.00001 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.495728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184439 5.341902 7.723889 2 9 0 -0.328877 7.423281 1.449471 3 9 0 2.957701 10.173410 4.813209 4 8 0 2.719065 5.928616 5.038506 5 1 0 1.768686 5.754289 5.013083 6 7 0 5.161032 6.085115 1.612894 7 7 0 4.922067 8.146538 2.519087 8 7 0 4.749612 7.189722 3.458748 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102147 9.172085 15.948277 11 6 0 5.165706 7.432962 1.435017 12 6 0 4.891462 5.970691 2.898519 13 6 0 4.419330 7.539645 4.816293 14 6 0 2.921003 7.321134 5.138649 15 6 0 2.018439 8.108156 4.122804 16 6 0 1.206826 7.407810 3.224552 17 6 0 0.446488 8.112689 2.301814 18 6 0 0.412205 9.511237 2.296260 19 6 0 1.251828 10.166424 3.164303 20 6 0 2.058515 9.501073 4.040546 21 6 0 2.569986 7.837820 6.475867 22 6 0 2.206131 7.113952 7.600576 23 6 0 1.742515 5.489932 9.354479 24 6 0 1.633564 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090011 6.428868 12.153193 27 6 0 0.738472 6.903635 13.406866 28 6 0 0.555681 8.279164 13.604819 29 6 0 0.730498 9.168737 12.535518 30 6 0 1.081626 8.683772 11.286021 31 6 0 0.192912 8.772495 14.897274 32 1 0 5.360166 7.903634 0.480964 33 1 0 4.789289 5.054073 3.461048 34 1 0 1.200438 6.325459 3.177421 35 1 0 -0.315460 10.020232 1.666420 36 1 0 2.582192 8.914536 6.607938 37 1 0 1.573574 4.608204 9.957103 38 1 0 1.234884 5.361440 12.023368 39 1 0 0.606455 6.217296 14.236235 40 1 0 0.589326 10.232918 12.691123 41 1 0 1.219087 9.363429 10.452501 42 1 0 4.679699 8.586982 4.956607 43 1 0 5.002340 6.920866 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459219 4.580649 0.966570 0.000000 6 N 6.837889 5.653007 5.640110 4.209811 4.814431 7 N 6.515409 5.407365 3.637299 4.014956 4.678321 8 N 5.309047 5.466516 3.734689 2.865160 3.655454 9 N 2.602349 7.637746 4.768173 4.205247 4.224030 10 N 9.356246 14.605653 11.591163 11.726143 11.608610 11 C 7.267077 5.494611 4.878270 4.608063 5.211550 12 C 5.568442 5.609073 5.006827 3.049692 3.777558 13 C 4.275386 5.821898 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347240 3.638398 2.786631 2.499732 17 C 6.332190 1.342744 4.106077 4.174239 3.829000 18 C 7.069889 2.371879 3.640475 5.067217 4.830717 19 C 6.703402 3.600570 2.372539 4.860497 4.811659 20 C 5.557120 4.090297 1.362931 3.767585 3.881781 21 C 2.817058 5.817208 2.893050 2.394429 2.668881 22 C 1.776468 6.660183 4.206490 2.869202 2.955531 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844941 25 C 3.995035 9.758848 7.092427 6.362737 6.280250 26 C 4.690203 10.843051 8.448978 7.315930 7.203946 27 C 6.068448 12.016179 9.458719 8.654644 8.534515 28 C 6.772422 12.217506 9.308613 9.142594 9.036830 29 C 6.317467 11.272503 8.099621 8.405830 8.326063 30 C 5.007303 10.016789 6.901882 7.021648 6.957275 31 C 8.197110 13.525385 10.549645 10.567138 10.454180 32 H 8.313103 5.790851 5.449043 5.625593 6.169158 33 H 5.003989 5.987922 5.602737 2.745729 3.467443 34 H 4.754578 2.555352 4.535472 2.434615 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808794 36 H 3.763944 6.108023 2.224146 3.376029 3.632151 37 H 2.428727 9.160993 7.703699 5.219984 5.078870 38 H 4.403131 10.885947 8.837961 7.163294 7.041547 39 H 6.757737 12.877522 10.486784 9.441646 9.307615 40 H 7.151212 11.623764 8.226437 9.034674 8.966678 41 H 4.954787 9.338892 5.956548 6.584771 6.550971 42 H 4.941125 6.224149 2.345760 3.304194 4.062184 43 H 3.919472 6.716570 3.903406 2.532677 3.472504 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579912 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686282 12.125580 14 C 4.356194 3.398184 2.486594 3.781270 11.376006 15 C 4.502025 3.317294 2.956991 4.649814 12.061122 16 C 4.470202 3.853105 3.557210 5.578961 12.911981 17 C 5.178088 4.480978 4.550521 6.622342 13.698514 18 C 5.895478 4.717088 5.055088 6.863036 13.665913 19 C 5.860531 4.238738 4.602384 6.137009 12.893873 20 C 5.214200 3.514191 3.594835 5.044137 12.106641 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483669 7.993103 6.833123 2.306965 7.774266 24 C 8.886526 8.038813 7.016730 1.344024 6.863080 25 C 10.307780 9.344276 8.378400 2.437870 5.391419 26 C 11.304392 10.509569 9.463876 3.719526 4.832095 27 C 12.622472 11.729920 10.730152 4.859848 3.508743 28 C 13.031860 11.915384 11.032620 5.061391 2.592652 29 C 12.183681 10.906101 10.122131 4.213286 3.512867 30 C 10.814988 9.586279 8.772258 2.828214 4.834915 31 C 14.435338 13.265604 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265186 4.195266 3.663704 5.786940 13.148946 35 H 6.743884 5.627562 6.072823 7.771356 14.308609 36 H 6.293370 4.773211 4.194055 2.556602 9.721828 37 H 9.202008 8.891361 7.679849 3.344098 7.715647 38 H 11.149723 10.568040 9.436560 4.079269 5.631481 39 H 13.420521 12.634795 11.587303 5.824593 3.487690 40 H 12.681953 11.251487 10.573825 4.850747 3.494646 41 H 10.218852 8.839228 8.130326 2.460144 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001050 43 H 3.982867 3.227622 2.078127 4.573022 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274841 1.548109 0.000000 15 C 4.193492 3.784427 2.562890 1.570340 0.000000 16 C 4.344629 3.968394 3.587646 2.570931 1.398591 17 C 4.846069 4.970112 4.736503 3.846742 2.405630 18 C 5.258967 5.741248 5.127845 4.378333 2.808005 19 C 5.077468 5.560733 4.434197 3.844459 2.396431 20 C 4.551978 4.668341 3.165822 2.588794 1.395920 21 C 5.684351 4.655409 2.502632 1.475916 2.431912 22 C 6.846530 5.534201 3.582136 2.571974 3.621956 23 C 8.843726 7.199056 5.653476 4.745035 5.856762 24 C 9.040727 7.621861 5.697488 4.798784 5.769158 25 C 10.401989 9.046222 7.014428 6.164965 7.040205 26 C 11.510812 10.015485 8.133160 7.304279 8.256461 27 C 12.775201 11.337684 9.367560 8.561610 9.448969 28 C 13.041183 11.779342 9.628752 8.842431 9.595703 29 C 12.079119 10.973280 8.709068 7.932567 8.576561 30 C 10.737156 9.603429 7.369307 6.559746 7.247113 31 C 14.413723 13.186986 11.000396 10.236195 10.948202 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382958 4.176475 34 H 4.470558 3.718509 3.810697 2.792514 2.177356 35 H 6.065533 6.710357 6.204292 5.460421 3.890622 36 H 5.968980 5.268656 2.911253 2.193749 2.672819 37 H 9.669986 7.917598 6.566552 5.691490 6.818110 38 H 11.482846 9.849093 8.174791 7.354098 8.401032 39 H 13.643160 12.122949 10.248021 9.452072 10.385112 40 H 12.469279 11.513906 9.161637 8.423483 8.942767 41 H 10.030829 9.058678 6.733096 5.941760 6.502288 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150710 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257510 2.993126 22 C 4.498283 5.671921 6.091052 5.468893 4.288817 23 C 6.445248 7.635354 8.231590 7.773585 6.665358 24 C 6.550289 7.636254 8.001426 7.379630 6.304619 25 C 7.853035 8.849478 9.092334 8.412442 7.412321 26 C 8.982906 10.014941 10.349858 9.736306 8.728773 27 C 10.205542 11.174491 11.417164 10.761944 9.809034 28 C 10.437106 11.304758 11.376383 10.632532 9.758426 29 C 9.487984 10.291968 10.249928 9.438582 8.604570 30 C 8.162784 9.024717 9.052549 8.257695 7.356575 31 C 11.795882 12.615279 12.624556 11.862840 11.039921 32 H 5.002334 5.244371 5.510173 5.403607 5.111099 33 H 4.293023 5.436808 6.354676 6.223971 5.250596 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950843 4.873078 4.863688 3.898168 2.685100 37 H 7.300654 8.494422 9.169353 8.782908 7.692918 38 H 9.033692 10.134079 10.607274 10.078254 9.029972 39 H 11.092112 12.085054 12.387526 11.772842 10.809429 40 H 9.898409 10.604410 10.421391 9.550059 8.804919 41 H 7.487846 8.282207 8.197388 7.332374 6.468133 42 H 4.056021 5.019258 5.113042 4.178192 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033863 4.737234 3.023270 2.510415 1.401608 27 C 7.229516 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471045 5.545565 4.967574 3.758866 2.422688 30 C 5.105726 4.160692 3.790547 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826903 9.881934 10.034138 11.375502 33 H 4.665157 5.296367 6.648710 7.244077 8.689840 34 H 3.878485 4.604068 6.256836 6.591451 7.960652 35 H 6.018264 7.072417 9.157790 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940481 38 H 6.220107 4.855483 2.719774 2.747603 2.166068 39 H 8.167305 6.884398 5.064705 4.657061 3.406995 40 H 6.949023 6.185117 5.912609 4.627199 3.407022 41 H 4.468336 3.764024 4.060001 2.665937 2.147173 42 H 2.705602 3.908827 6.128625 5.933265 7.124245 43 H 2.775241 3.500331 5.244174 5.409441 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515993 13.763684 13.980689 12.974844 11.647480 33 H 9.546105 10.897216 11.455162 10.758729 9.388913 34 H 8.977047 10.256182 10.628420 9.791785 8.445422 35 H 11.173435 12.192704 12.096097 10.952459 9.811967 36 H 6.257396 7.325876 7.312098 6.215271 4.918273 37 H 2.893348 4.226968 5.274266 5.306360 4.314891 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326714 9.474904 9.586127 8.565893 7.281276 43 H 7.730595 8.979894 9.340417 8.529119 7.205089 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014910 5.202389 3.817947 0.000000 35 H 13.299278 6.172359 7.344514 4.269943 0.000000 36 H 8.627974 6.802858 5.447694 4.514533 5.834170 37 H 6.607029 10.723589 7.262118 7.003734 10.079381 38 H 4.580430 12.518299 9.275862 8.898388 11.461862 39 H 2.671523 14.650904 11.616964 11.075283 13.164821 40 H 2.675272 13.314445 11.386589 10.303020 11.063812 41 H 4.599810 10.895462 8.955295 7.883933 8.943234 42 H 10.907912 4.578360 3.837988 4.515002 6.150702 43 H 10.714266 5.130622 2.775493 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615634 2.225202 0.000000 39 H 8.328839 4.672843 2.454423 0.000000 40 H 6.535655 6.330956 4.959227 4.302660 0.000000 41 H 4.103684 4.794084 4.299278 4.958842 2.482748 42 H 2.689558 7.105185 8.497646 10.407605 8.902976 43 H 3.324281 6.077523 7.689579 9.801700 9.060973 41 42 43 41 H 0.000000 42 H 6.540914 0.000000 43 H 6.690907 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211253376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1787 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1958 1839. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000334 -0.000000081 -0.000000087 2 9 -0.000000626 -0.000000049 0.000000345 3 9 -0.000000467 0.000000154 -0.000000015 4 8 -0.000000189 -0.000000011 -0.000000111 5 1 0.000000063 0.000000044 0.000000008 6 7 -0.000000516 0.000000407 -0.000000347 7 7 -0.000000666 0.000000376 -0.000000399 8 7 -0.000000382 0.000000314 -0.000000232 9 7 0.000000226 -0.000000127 0.000000023 10 7 0.000000965 -0.000000466 0.000000355 11 6 -0.000000618 0.000000518 -0.000000407 12 6 -0.000000371 0.000000336 -0.000000459 13 6 -0.000000224 0.000000240 -0.000000280 14 6 -0.000000117 0.000000215 -0.000000120 15 6 -0.000000387 0.000000096 0.000000079 16 6 -0.000000498 0.000000023 0.000000059 17 6 -0.000000675 -0.000000136 0.000000176 18 6 -0.000000748 -0.000000030 0.000000264 19 6 -0.000000637 0.000000053 0.000000232 20 6 -0.000000655 0.000000067 0.000000025 21 6 -0.000000101 0.000000002 -0.000000042 22 6 0.000000118 0.000000089 -0.000000006 23 6 0.000000496 -0.000000075 0.000000033 24 6 0.000000396 -0.000000133 0.000000021 25 6 0.000000561 -0.000000226 0.000000118 26 6 0.000000770 -0.000000253 0.000000084 27 6 0.000000906 -0.000000357 0.000000176 28 6 0.000000765 -0.000000342 0.000000230 29 6 0.000000532 -0.000000270 0.000000164 30 6 0.000000435 -0.000000216 0.000000182 31 6 0.000000887 -0.000000412 0.000000263 32 1 -0.000000832 0.000000488 -0.000000383 33 1 -0.000000193 0.000000369 -0.000000394 34 1 -0.000000338 0.000000031 0.000000092 35 1 -0.000000896 -0.000000090 0.000000379 36 1 -0.000000149 0.000000056 -0.000000034 37 1 0.000000665 -0.000000133 -0.000000018 38 1 0.000000863 -0.000000211 0.000000067 39 1 0.000001054 -0.000000346 0.000000153 40 1 0.000000459 -0.000000325 0.000000271 41 1 0.000000253 -0.000000199 0.000000177 42 1 -0.000000327 0.000000290 -0.000000273 43 1 -0.000000136 0.000000325 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001054 RMS 0.000000382 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 0.000000029 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -7.55D-11 DEPred=-9.50D-12 R= 7.95D+00 Trust test= 7.95D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -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 -1 0 0 Eigenvalues --- 0.00075 0.00346 0.00452 0.00486 0.00900 Eigenvalues --- 0.01237 0.01504 0.01532 0.01706 0.01786 Eigenvalues --- 0.01819 0.01881 0.01962 0.02017 0.02060 Eigenvalues --- 0.02063 0.02067 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02180 0.02200 0.02207 0.02256 Eigenvalues --- 0.02287 0.02296 0.02420 0.02481 0.02502 Eigenvalues --- 0.02565 0.03566 0.04643 0.04884 0.05335 Eigenvalues --- 0.05539 0.06176 0.06372 0.07279 0.07507 Eigenvalues --- 0.07957 0.08174 0.09471 0.12676 0.12983 Eigenvalues --- 0.15561 0.15667 0.15806 0.15976 0.15994 Eigenvalues --- 0.15998 0.16003 0.16010 0.16017 0.16125 Eigenvalues --- 0.16280 0.16761 0.19141 0.20708 0.22036 Eigenvalues --- 0.22650 0.22931 0.23240 0.23571 0.23760 Eigenvalues --- 0.23921 0.24449 0.24636 0.24833 0.24907 Eigenvalues --- 0.25057 0.25211 0.25313 0.25849 0.26114 Eigenvalues --- 0.27046 0.28367 0.32069 0.33423 0.34029 Eigenvalues --- 0.34364 0.34613 0.34949 0.35220 0.35319 Eigenvalues --- 0.35358 0.35376 0.35460 0.35541 0.35683 Eigenvalues --- 0.35860 0.35939 0.36342 0.36609 0.39376 Eigenvalues --- 0.39990 0.40504 0.40942 0.41753 0.42362 Eigenvalues --- 0.43331 0.43672 0.44544 0.45330 0.45502 Eigenvalues --- 0.46150 0.46546 0.46648 0.47051 0.48817 Eigenvalues --- 0.49236 0.51021 0.51521 0.52147 0.52198 Eigenvalues --- 0.53689 0.53802 0.54320 0.55754 0.56611 Eigenvalues --- 0.60022 0.65888 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.61805504D-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: 0.40569 0.59431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 -0.00000 0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 -0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 0.00000 -0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 -0.00000 0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 0.00000 2.05037 R40 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 -0.00000 0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 -0.00000 0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 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D95 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 -0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.340563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184428 5.341901 7.723886 2 9 0 -0.328878 7.423307 1.449470 3 9 0 2.957720 10.173409 4.813211 4 8 0 2.719054 5.928616 5.038504 5 1 0 1.768674 5.754294 5.013081 6 7 0 5.161027 6.085101 1.612895 7 7 0 4.922071 8.146525 2.519088 8 7 0 4.749610 7.189710 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172081 15.948277 11 6 0 5.165707 7.432949 1.435018 12 6 0 4.891456 5.970679 2.898520 13 6 0 4.419330 7.539634 4.816294 14 6 0 2.921001 7.321133 5.138649 15 6 0 2.018443 8.108161 4.122804 16 6 0 1.206824 7.407823 3.224551 17 6 0 0.446492 8.112708 2.301813 18 6 0 0.412219 9.511256 2.296261 19 6 0 1.251847 10.166436 3.164305 20 6 0 2.058528 9.501079 4.040548 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206127 7.113952 7.600574 23 6 0 1.742507 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090062 6.428873 12.153204 27 6 0 0.738523 6.903638 13.406878 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730445 9.168731 12.535506 30 6 0 1.081575 8.683767 11.286009 31 6 0 0.192910 8.772492 14.897274 32 1 0 5.360170 7.903620 0.480966 33 1 0 4.789278 5.054061 3.461048 34 1 0 1.200429 6.325472 3.177419 35 1 0 -0.315442 10.020258 1.666422 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573559 4.608206 9.957101 38 1 0 1.234980 5.361449 12.023389 39 1 0 0.606546 6.217303 14.236256 40 1 0 0.589234 10.232908 12.691102 41 1 0 1.218997 9.363421 10.452480 42 1 0 4.679705 8.586969 4.956609 43 1 0 5.002335 6.920850 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653013 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637298 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224028 10 N 9.356245 14.605651 11.591167 11.726143 11.608608 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609078 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660183 4.206490 2.869203 2.955530 23 C 1.695887 8.397482 6.635871 4.446765 4.349516 24 C 2.561639 8.535724 6.096085 4.904036 4.844940 25 C 3.995035 9.758850 7.092428 6.362737 6.280249 26 C 4.690203 10.843072 8.448976 7.315931 7.203952 27 C 6.068448 12.016198 9.458718 8.654644 8.534520 28 C 6.772421 12.217505 9.308616 9.142593 9.036829 29 C 6.317466 11.272483 8.099628 8.405829 8.326054 30 C 5.007302 10.016768 6.901888 7.021647 6.957266 31 C 8.197109 13.525384 10.549648 10.567138 10.454178 32 H 8.313100 5.790852 5.449042 5.625592 6.169158 33 H 5.003987 5.987929 5.602738 2.745731 3.467446 34 H 4.754580 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108020 2.224146 3.376028 3.632150 37 H 2.428728 9.160996 7.703699 5.219985 5.078870 38 H 4.403131 10.885985 8.837955 7.163294 7.041561 39 H 6.757736 12.877553 10.486781 9.441646 9.307625 40 H 7.151211 11.623730 8.226447 9.034674 8.966664 41 H 4.954786 9.338852 5.956558 6.584770 6.550954 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716571 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579913 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649814 12.061122 16 C 4.470206 3.853104 3.557212 5.578961 12.911980 17 C 5.178092 4.480977 4.550522 6.622342 13.698513 18 C 5.895482 4.717086 5.055089 6.863036 13.665913 19 C 5.860534 4.238737 4.602385 6.137010 12.893875 20 C 5.214202 3.514190 3.594835 5.044138 12.106643 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993100 6.833120 2.306966 7.774264 24 C 8.886525 8.038811 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378399 2.437870 5.391418 26 C 11.304382 10.509558 9.463864 3.719525 4.832095 27 C 12.622464 11.729911 10.730142 4.859847 3.508743 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183689 10.906111 10.122141 4.213288 3.512867 30 C 10.814996 9.586289 8.772269 2.828216 4.834915 31 C 14.435339 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265190 4.195265 3.663706 5.786939 13.148944 35 H 6.743888 5.627562 6.072824 7.771356 14.308609 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202006 8.891359 7.679847 3.344098 7.715644 38 H 11.149705 10.568019 9.436537 4.079266 5.631481 39 H 13.420508 12.634781 11.587287 5.824592 3.487690 40 H 12.681966 11.251504 10.573842 4.850749 3.494647 41 H 10.218867 8.839248 8.130346 2.460148 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001053 43 H 3.982866 3.227623 2.078127 4.573021 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668344 3.165822 2.588794 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843724 7.199054 5.653474 4.745035 5.856763 24 C 9.040725 7.621860 5.697486 4.798784 5.769159 25 C 10.401988 9.046221 7.014426 6.164965 7.040206 26 C 11.510802 10.015474 8.133147 7.304277 8.256466 27 C 12.775193 11.337674 9.367549 8.561608 9.448974 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079128 10.973288 8.709080 7.932570 8.576556 30 C 10.737165 9.603438 7.369319 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065535 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268658 2.911254 2.193749 2.672817 37 H 9.669984 7.917597 6.566550 5.691490 6.818111 38 H 11.482828 9.849072 8.174766 7.354093 8.401041 39 H 13.643146 12.122934 10.248003 9.452069 10.385120 40 H 12.469295 11.513921 9.161658 8.423487 8.942758 41 H 10.030846 9.058696 6.733122 5.941765 6.502276 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445251 7.635357 8.231593 7.773588 6.665359 24 C 6.550290 7.636256 8.001428 7.379632 6.304620 25 C 7.853035 8.849479 9.092336 8.412444 7.412322 26 C 8.982919 10.014958 10.349874 9.736317 8.728779 27 C 10.205552 11.174506 11.417179 10.761954 9.809040 28 C 10.437106 11.304758 11.376384 10.632534 9.758428 29 C 9.487973 10.291952 10.249914 9.438575 8.604567 30 C 8.162771 9.024700 9.052533 8.257686 7.356572 31 C 11.795882 12.615279 12.624556 11.862841 11.039922 32 H 5.002335 5.244372 5.510173 5.403607 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300656 8.494425 9.169356 8.782910 7.692919 38 H 9.033714 10.134110 10.607302 10.078272 9.029979 39 H 11.092129 12.085078 12.387550 11.772858 10.809436 40 H 9.898390 10.604383 10.421365 9.550044 8.804913 41 H 7.487822 8.282174 8.197357 7.332354 6.468125 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800240 7.748912 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648707 7.244076 8.689838 34 H 3.878484 4.604067 6.256838 6.591451 7.960652 35 H 6.018263 7.072417 9.157794 8.893055 9.919553 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884396 5.064705 4.657061 3.406995 40 H 6.949028 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933263 7.124244 43 H 2.775241 3.500329 5.244169 5.409437 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515984 13.763677 13.980689 12.974853 11.647488 33 H 9.546093 10.897206 11.455161 10.758737 9.388922 34 H 8.977060 10.256192 10.628418 9.791773 8.445409 35 H 11.173455 12.192722 12.096098 10.952441 9.811948 36 H 6.257393 7.325874 7.312100 6.215276 4.918279 37 H 2.893349 4.226968 5.274263 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326698 9.474891 9.586128 8.565908 7.281292 43 H 7.730575 8.979877 9.340417 8.529135 7.205106 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817953 0.000000 35 H 13.299278 6.172360 7.344519 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003736 10.079385 38 H 4.580430 12.518281 9.275840 8.898412 11.461897 39 H 2.671523 14.650892 11.616949 11.075301 13.164850 40 H 2.675272 13.314460 11.386603 10.302999 11.063780 41 H 4.599810 10.895478 8.955312 7.883908 8.943196 42 H 10.907914 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615627 2.225210 0.000000 39 H 8.328835 4.672845 2.454423 0.000000 40 H 6.535663 6.330951 4.959227 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497617 10.407583 8.903003 43 H 3.324282 6.077519 7.689541 9.801673 9.061000 41 42 43 41 H 0.000000 42 H 6.540946 0.000000 43 H 6.690941 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210569344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3274 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3423. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3212 1145. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000000011 -0.000000080 2 9 -0.000000671 -0.000000089 0.000000298 3 9 -0.000000540 0.000000108 -0.000000051 4 8 -0.000000083 0.000000102 -0.000000117 5 1 -0.000000054 0.000000017 -0.000000002 6 7 -0.000000516 0.000000431 -0.000000412 7 7 -0.000000602 0.000000386 -0.000000323 8 7 -0.000000388 0.000000337 -0.000000341 9 7 0.000000224 -0.000000072 0.000000013 10 7 0.000000975 -0.000000468 0.000000332 11 6 -0.000000667 0.000000445 -0.000000381 12 6 -0.000000349 0.000000377 -0.000000380 13 6 -0.000000251 0.000000284 -0.000000279 14 6 -0.000000204 0.000000124 -0.000000083 15 6 -0.000000405 0.000000105 0.000000018 16 6 -0.000000430 0.000000012 0.000000128 17 6 -0.000000627 -0.000000050 0.000000227 18 6 -0.000000758 -0.000000022 0.000000272 19 6 -0.000000686 0.000000000 0.000000216 20 6 -0.000000520 0.000000081 0.000000078 21 6 -0.000000081 0.000000055 -0.000000034 22 6 0.000000139 -0.000000006 -0.000000043 23 6 0.000000508 -0.000000123 -0.000000010 24 6 0.000000423 -0.000000123 0.000000064 25 6 0.000000543 -0.000000192 0.000000103 26 6 0.000000757 -0.000000253 0.000000121 27 6 0.000000863 -0.000000279 0.000000172 28 6 0.000000765 -0.000000333 0.000000230 29 6 0.000000550 -0.000000319 0.000000255 30 6 0.000000438 -0.000000212 0.000000182 31 6 0.000000899 -0.000000438 0.000000217 32 1 -0.000000831 0.000000486 -0.000000391 33 1 -0.000000187 0.000000352 -0.000000402 34 1 -0.000000346 0.000000013 0.000000082 35 1 -0.000000892 -0.000000086 0.000000371 36 1 -0.000000163 0.000000033 -0.000000016 37 1 0.000000661 -0.000000157 0.000000001 38 1 0.000000849 -0.000000243 0.000000049 39 1 0.000001044 -0.000000354 0.000000145 40 1 0.000000473 -0.000000324 0.000000266 41 1 0.000000276 -0.000000190 0.000000165 42 1 -0.000000341 0.000000285 -0.000000288 43 1 -0.000000113 0.000000312 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000010 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 3.55D-11 DEPred=-1.34D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -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 -1 0 0 Eigenvalues --- 0.00071 0.00339 0.00458 0.00485 0.00909 Eigenvalues --- 0.01241 0.01503 0.01532 0.01708 0.01786 Eigenvalues --- 0.01821 0.01869 0.01982 0.02019 0.02055 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02177 0.02201 0.02208 0.02236 Eigenvalues --- 0.02288 0.02296 0.02421 0.02481 0.02502 Eigenvalues --- 0.02569 0.03561 0.04646 0.04883 0.05338 Eigenvalues --- 0.05540 0.06171 0.06374 0.07281 0.07524 Eigenvalues --- 0.07956 0.08176 0.09480 0.12689 0.12981 Eigenvalues --- 0.15559 0.15672 0.15828 0.15979 0.15993 Eigenvalues --- 0.16000 0.16003 0.16010 0.16018 0.16127 Eigenvalues --- 0.16278 0.16735 0.19143 0.20710 0.22038 Eigenvalues --- 0.22642 0.22945 0.23268 0.23571 0.23759 Eigenvalues --- 0.23919 0.24449 0.24649 0.24847 0.24908 Eigenvalues --- 0.25057 0.25208 0.25318 0.25849 0.26102 Eigenvalues --- 0.27079 0.28369 0.32061 0.33435 0.34079 Eigenvalues --- 0.34372 0.34610 0.34948 0.35220 0.35317 Eigenvalues --- 0.35359 0.35379 0.35459 0.35541 0.35690 Eigenvalues --- 0.35859 0.35940 0.36403 0.36593 0.39419 Eigenvalues --- 0.39981 0.40566 0.40976 0.41765 0.42362 Eigenvalues --- 0.43333 0.43681 0.44568 0.45346 0.45500 Eigenvalues --- 0.46149 0.46546 0.46652 0.47044 0.48822 Eigenvalues --- 0.49268 0.51011 0.51528 0.52142 0.52191 Eigenvalues --- 0.53740 0.53809 0.54324 0.55760 0.56609 Eigenvalues --- 0.60048 0.66009 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.99735467D-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= 7.08772245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31118 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 -0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98104 0.00000 0.00000 0.00000 0.00000 1.98104 D42 -1.09780 0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 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0.00000 -0.00002 -0.00002 0.09580 D82 -3.04649 -0.00000 0.00000 -0.00002 -0.00002 -3.04651 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 0.00000 -0.00000 -0.00000 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.336776D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184434 5.341901 7.723888 2 9 0 -0.328878 7.423295 1.449472 3 9 0 2.957712 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038505 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161029 6.085108 1.612894 7 7 0 4.922068 8.146531 2.519087 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884175 7.712824 8.753835 10 7 0 -0.102150 9.172083 15.948277 11 6 0 5.165706 7.432955 1.435017 12 6 0 4.891459 5.970684 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018441 8.108159 4.122804 16 6 0 1.206825 7.407817 3.224552 17 6 0 0.446490 8.112700 2.301815 18 6 0 0.412212 9.511248 2.296261 19 6 0 1.251839 10.166430 3.164304 20 6 0 2.058523 9.501076 4.040547 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742511 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090038 6.428871 12.153199 27 6 0 0.738499 6.903637 13.406873 28 6 0 0.555680 8.279163 13.604818 29 6 0 0.730469 9.168734 12.535511 30 6 0 1.081598 8.683770 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903627 0.480964 33 1 0 4.789284 5.054067 3.461047 34 1 0 1.200432 6.325466 3.177420 35 1 0 -0.315450 10.020246 1.666422 36 1 0 2.582195 8.914535 6.607938 37 1 0 1.573567 4.608205 9.957102 38 1 0 1.234936 5.361445 12.023380 39 1 0 0.606504 6.217300 14.236247 40 1 0 0.589276 10.232912 12.691111 41 1 0 1.219038 9.363425 10.452489 42 1 0 4.679703 8.586974 4.956608 43 1 0 5.002338 6.920857 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653011 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205248 4.224028 10 N 9.356246 14.605650 11.591166 11.726143 11.608608 11 C 7.267075 5.494612 4.878269 4.608062 5.211550 12 C 5.568441 5.609077 5.006826 3.049693 3.777559 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347240 3.638398 2.786631 2.499734 17 C 6.332192 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397480 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758848 7.092428 6.362737 6.280249 26 C 4.690203 10.843062 8.448977 7.315931 7.203949 27 C 6.068448 12.016188 9.458719 8.654644 8.534517 28 C 6.772422 12.217504 9.308615 9.142593 9.036829 29 C 6.317467 11.272491 8.099625 8.405829 8.326058 30 C 5.007302 10.016777 6.901886 7.021647 6.957270 31 C 8.197109 13.525383 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987927 5.602737 2.745731 3.467445 34 H 4.754579 2.555353 4.535472 2.434616 2.004695 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160994 7.703699 5.219985 5.078870 38 H 4.403131 10.885967 8.837958 7.163294 7.041554 39 H 6.757737 12.877538 10.486782 9.441646 9.307620 40 H 7.151212 11.623744 8.226443 9.034674 8.966670 41 H 4.954786 9.338869 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334617 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649813 12.061121 16 C 4.470205 3.853105 3.557211 5.578960 12.911980 17 C 5.178091 4.480977 4.550522 6.622341 13.698512 18 C 5.895480 4.717086 5.055088 6.863036 13.665911 19 C 5.860532 4.238736 4.602385 6.137009 12.893873 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782214 4.613426 3.778069 2.382246 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483668 7.993102 6.833121 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378399 2.437870 5.391419 26 C 11.304387 10.509564 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730147 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183685 10.906107 10.122137 4.213287 3.512867 30 C 10.814993 9.586285 8.772264 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265189 4.195266 3.663706 5.786939 13.148944 35 H 6.743887 5.627562 6.072824 7.771355 14.308608 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149714 10.568029 9.436548 4.079267 5.631481 39 H 13.420514 12.634788 11.587295 5.824593 3.487690 40 H 12.681960 11.251496 10.573834 4.850748 3.494646 41 H 10.218860 8.839238 8.130337 2.460146 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968397 3.587646 2.570931 1.398591 17 C 4.846070 4.970115 4.736503 3.846742 2.405630 18 C 5.258968 5.741250 5.127845 4.378333 2.808004 19 C 5.077468 5.560734 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582135 2.571973 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697487 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079124 10.973285 8.709075 7.932568 8.576558 30 C 10.737161 9.603434 7.369314 6.559748 7.247109 31 C 14.413723 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176478 34 H 4.470559 3.718512 3.810698 2.792514 2.177356 35 H 6.065534 6.710359 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672818 37 H 9.669985 7.917598 6.566551 5.691490 6.818110 38 H 11.482837 9.849082 8.174778 7.354095 8.401037 39 H 13.643153 12.122942 10.248012 9.452070 10.385116 40 H 12.469288 11.513915 9.161649 8.423485 8.942762 41 H 10.030838 9.058688 6.733110 5.941762 6.502281 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091052 5.468893 4.288817 23 C 6.445249 7.635355 8.231592 7.773587 6.665358 24 C 6.550288 7.636254 8.001427 7.379630 6.304619 25 C 7.853034 8.849478 9.092334 8.412443 7.412321 26 C 8.982912 10.014950 10.349866 9.736312 8.728776 27 C 10.205547 11.174499 11.417171 10.761949 9.809037 28 C 10.437105 11.304757 11.376383 10.632533 9.758427 29 C 9.487977 10.291958 10.249920 9.438578 8.604568 30 C 8.162776 9.024707 9.052539 8.257690 7.356573 31 C 11.795881 12.615278 12.624555 11.862840 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293027 5.436812 6.354679 6.223973 5.250597 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300655 8.494423 9.169355 8.782909 7.692919 38 H 9.033704 10.134095 10.607289 10.078263 9.029976 39 H 11.092120 12.085066 12.387538 11.772850 10.809433 40 H 9.898398 10.604394 10.421375 9.550051 8.804915 41 H 7.487832 8.282188 8.197370 7.332362 6.468128 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296367 6.648709 7.244077 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960651 35 H 6.018263 7.072417 9.157792 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855481 2.719775 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908826 6.128624 5.933264 7.124245 43 H 2.775241 3.500330 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974849 11.647484 33 H 9.546099 10.897211 11.455162 10.758734 9.388919 34 H 8.977053 10.256186 10.628418 9.791777 8.445414 35 H 11.173445 12.192713 12.096096 10.952448 9.811956 36 H 6.257394 7.325875 7.312099 6.215274 4.918276 37 H 2.893348 4.226968 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586128 8.565901 7.281285 43 H 7.730585 8.979885 9.340418 8.529128 7.205099 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202390 3.817952 0.000000 35 H 13.299277 6.172360 7.344517 4.269943 0.000000 36 H 8.627975 6.802858 5.447695 4.514532 5.834169 37 H 6.607027 10.723588 7.262118 7.003735 10.079383 38 H 4.580430 12.518290 9.275851 8.898400 11.461880 39 H 2.671523 14.650897 11.616957 11.075292 13.164835 40 H 2.675272 13.314453 11.386597 10.303007 11.063794 41 H 4.599810 10.895470 8.955305 7.883918 8.943212 42 H 10.907913 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615631 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535659 6.330953 4.959227 4.302660 0.000000 41 H 4.103690 4.794081 4.299278 4.958842 2.482748 42 H 2.689559 7.105183 8.497630 10.407593 8.902991 43 H 3.324282 6.077521 7.689559 9.801686 9.060988 41 42 43 41 H 0.000000 42 H 6.540932 0.000000 43 H 6.690926 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211048448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1377. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000000037 -0.000000032 2 9 -0.000000643 -0.000000064 0.000000328 3 9 -0.000000444 0.000000185 0.000000019 4 8 -0.000000089 0.000000094 -0.000000107 5 1 -0.000000045 0.000000017 -0.000000002 6 7 -0.000000516 0.000000427 -0.000000419 7 7 -0.000000609 0.000000368 -0.000000344 8 7 -0.000000393 0.000000352 -0.000000315 9 7 0.000000206 -0.000000062 0.000000088 10 7 0.000000974 -0.000000472 0.000000330 11 6 -0.000000659 0.000000467 -0.000000376 12 6 -0.000000347 0.000000372 -0.000000393 13 6 -0.000000262 0.000000253 -0.000000286 14 6 -0.000000176 0.000000159 -0.000000147 15 6 -0.000000406 -0.000000011 0.000000037 16 6 -0.000000459 0.000000046 0.000000090 17 6 -0.000000611 -0.000000019 0.000000242 18 6 -0.000000761 -0.000000080 0.000000269 19 6 -0.000000754 0.000000058 0.000000130 20 6 -0.000000592 0.000000021 0.000000057 21 6 -0.000000066 0.000000029 -0.000000082 22 6 0.000000124 -0.000000037 -0.000000010 23 6 0.000000504 -0.000000090 -0.000000011 24 6 0.000000414 -0.000000174 0.000000044 25 6 0.000000552 -0.000000229 0.000000113 26 6 0.000000774 -0.000000248 0.000000071 27 6 0.000000899 -0.000000382 0.000000138 28 6 0.000000772 -0.000000363 0.000000215 29 6 0.000000546 -0.000000251 0.000000176 30 6 0.000000447 -0.000000248 0.000000141 31 6 0.000000860 -0.000000379 0.000000356 32 1 -0.000000831 0.000000485 -0.000000390 33 1 -0.000000191 0.000000345 -0.000000392 34 1 -0.000000344 0.000000028 0.000000090 35 1 -0.000000872 -0.000000094 0.000000392 36 1 -0.000000163 0.000000079 -0.000000012 37 1 0.000000670 -0.000000114 -0.000000031 38 1 0.000000854 -0.000000209 0.000000061 39 1 0.000001047 -0.000000353 0.000000167 40 1 0.000000459 -0.000000296 0.000000277 41 1 0.000000264 -0.000000184 0.000000165 42 1 -0.000000331 0.000000304 -0.000000281 43 1 -0.000000112 0.000000309 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000381 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 0.000000018 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 Trust test= 0.00D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00072 0.00346 0.00455 0.00486 0.00900 Eigenvalues --- 0.01238 0.01504 0.01532 0.01707 0.01786 Eigenvalues --- 0.01819 0.01877 0.01968 0.02017 0.02060 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02200 0.02207 0.02247 Eigenvalues --- 0.02288 0.02296 0.02422 0.02481 0.02502 Eigenvalues --- 0.02566 0.03566 0.04644 0.04885 0.05333 Eigenvalues --- 0.05537 0.06187 0.06371 0.07289 0.07520 Eigenvalues --- 0.07960 0.08173 0.09474 0.12680 0.12995 Eigenvalues --- 0.15562 0.15672 0.15810 0.15977 0.15994 Eigenvalues --- 0.15998 0.16003 0.16010 0.16018 0.16126 Eigenvalues --- 0.16275 0.16760 0.19146 0.20734 0.22037 Eigenvalues --- 0.22647 0.22936 0.23251 0.23566 0.23752 Eigenvalues --- 0.23916 0.24451 0.24646 0.24829 0.24907 Eigenvalues --- 0.25056 0.25211 0.25321 0.25848 0.26101 Eigenvalues --- 0.27057 0.28382 0.32058 0.33427 0.34038 Eigenvalues --- 0.34366 0.34614 0.34950 0.35221 0.35320 Eigenvalues --- 0.35358 0.35377 0.35458 0.35542 0.35685 Eigenvalues --- 0.35865 0.35941 0.36357 0.36611 0.39406 Eigenvalues --- 0.40019 0.40528 0.40944 0.41764 0.42365 Eigenvalues --- 0.43337 0.43657 0.44565 0.45338 0.45508 Eigenvalues --- 0.46148 0.46542 0.46652 0.47037 0.48826 Eigenvalues --- 0.49275 0.51009 0.51546 0.52145 0.52236 Eigenvalues --- 0.53704 0.53782 0.54315 0.55778 0.56616 Eigenvalues --- 0.60033 0.65928 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.10058172D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20930114D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 -0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 -0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 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2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 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0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 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D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05867 0.00000 0.00000 0.00005 0.00005 -3.05862 D80 0.08220 0.00000 0.00000 0.00005 0.00005 0.08225 D81 0.09580 0.00000 0.00000 0.00006 0.00006 0.09586 D82 -3.04651 0.00000 0.00000 0.00005 0.00005 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.722035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184418 5.341902 7.723885 2 9 0 -0.328874 7.423323 1.449463 3 9 0 2.957728 10.173408 4.813214 4 8 0 2.719045 5.928616 5.038502 5 1 0 1.768663 5.754299 5.013078 6 7 0 5.161023 6.085092 1.612897 7 7 0 4.922075 8.146517 2.519091 8 7 0 4.749609 7.189702 3.458751 9 7 0 1.884173 7.712825 8.753835 10 7 0 -0.102148 9.172078 15.948279 11 6 0 5.165711 7.432940 1.435021 12 6 0 4.891450 5.970670 2.898522 13 6 0 4.419327 7.539627 4.816295 14 6 0 2.920998 7.321132 5.138648 15 6 0 2.018444 8.108165 4.122802 16 6 0 1.206825 7.407831 3.224547 17 6 0 0.446497 8.112721 2.301809 18 6 0 0.412230 9.511269 2.296257 19 6 0 1.251859 10.166444 3.164304 20 6 0 2.058536 9.501083 4.040548 21 6 0 2.569984 7.837819 6.475866 22 6 0 2.206122 7.113952 7.600574 23 6 0 1.742500 5.489933 9.354476 24 6 0 1.633559 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090098 6.428876 12.153213 27 6 0 0.738559 6.903640 13.406887 28 6 0 0.555681 8.279161 13.604820 29 6 0 0.730411 9.168727 12.535499 30 6 0 1.081541 8.683764 11.286002 31 6 0 0.192911 8.772490 14.897276 32 1 0 5.360177 7.903610 0.480969 33 1 0 4.789266 5.054053 3.461049 34 1 0 1.200425 6.325480 3.177414 35 1 0 -0.315427 10.020273 1.666417 36 1 0 2.582197 8.914535 6.607939 37 1 0 1.573547 4.608206 9.957099 38 1 0 1.235047 5.361456 12.023404 39 1 0 0.606612 6.217307 14.236272 40 1 0 0.589172 10.232901 12.691090 41 1 0 1.218936 9.363416 10.452467 42 1 0 4.679708 8.586961 4.956612 43 1 0 5.002329 6.920841 5.503857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072292 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459221 4.580649 0.966570 0.000000 6 N 6.837885 5.653012 5.640112 4.209811 4.814433 7 N 6.515405 5.407363 3.637299 4.014954 4.678321 8 N 5.309043 5.466517 3.734690 2.865160 3.655455 9 N 2.602349 7.637750 4.768174 4.205248 4.224029 10 N 9.356245 14.605657 11.591169 11.726143 11.608608 11 C 7.267073 5.494612 4.878272 4.608062 5.211550 12 C 5.568437 5.609077 5.006828 3.049693 3.777560 13 C 4.275382 5.821898 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046562 2.347239 3.638398 2.786632 2.499735 17 C 6.332196 1.342744 4.106077 4.174239 3.829002 18 C 7.069895 2.371879 3.640475 5.067218 4.830719 19 C 6.703407 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660186 4.206490 2.869202 2.955530 23 C 1.695887 8.397488 6.635871 4.446765 4.349518 24 C 2.561639 8.535730 6.096085 4.904036 4.844942 25 C 3.995034 9.758856 7.092429 6.362737 6.280250 26 C 4.690202 10.843093 8.448974 7.315931 7.203959 27 C 6.068448 12.016217 9.458716 8.654644 8.534526 28 C 6.772420 12.217511 9.308617 9.142593 9.036829 29 C 6.317465 11.272476 8.099631 8.405829 8.326050 30 C 5.007301 10.016760 6.901892 7.021646 6.957261 31 C 8.197108 13.525390 10.549649 10.567138 10.454178 32 H 8.313099 5.790851 5.449044 5.625592 6.169159 33 H 5.003984 5.987928 5.602739 2.745731 3.467446 34 H 4.754583 2.555353 4.535472 2.434616 2.004696 35 H 8.051665 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161002 7.703699 5.219985 5.078872 38 H 4.403130 10.886017 8.837950 7.163294 7.041572 39 H 6.757736 12.877580 10.486778 9.441647 9.307633 40 H 7.151211 11.623713 8.226453 9.034673 8.966657 41 H 4.954785 9.338830 5.956565 6.584769 6.550944 42 H 4.941121 6.224149 2.345760 3.304194 4.062184 43 H 3.919463 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949026 6.043367 0.000000 10 N 15.579912 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537362 12 C 1.318557 2.208894 1.349079 6.809075 14.334616 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502028 3.317293 2.956992 4.649815 12.061125 16 C 4.470206 3.853104 3.557211 5.578964 12.911984 17 C 5.178092 4.480977 4.550522 6.622346 13.698518 18 C 5.895482 4.717087 5.055089 6.863040 13.665919 19 C 5.860535 4.238738 4.602386 6.137013 12.893880 20 C 5.214203 3.514191 3.594836 5.044139 12.106646 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483664 7.993099 6.833117 2.306966 7.774263 24 C 8.886522 8.038810 7.016726 1.344024 6.863079 25 C 10.307777 9.344273 8.378396 2.437870 5.391418 26 C 11.304374 10.509550 9.463855 3.719523 4.832095 27 C 12.622456 11.729904 10.730133 4.859847 3.508743 28 C 13.031858 11.915384 11.032618 5.061392 2.592652 29 C 12.183693 10.906118 10.122147 4.213289 3.512867 30 C 10.815000 9.586296 8.772275 2.828218 4.834915 31 C 14.435337 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452468 33 H 2.148700 3.235468 2.136018 6.597137 14.029077 34 H 4.265189 4.195264 3.663705 5.786942 13.148947 35 H 6.743888 5.627562 6.072824 7.771361 14.308617 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202004 8.891358 7.679845 3.344098 7.715642 38 H 11.149690 10.568004 9.436520 4.079263 5.631482 39 H 13.420497 12.634770 11.587275 5.824591 3.487690 40 H 12.681975 11.251516 10.573853 4.850751 3.494646 41 H 10.218877 8.839261 8.130359 2.460151 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573018 11.841019 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193493 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741251 5.127845 4.378333 2.808005 19 C 5.077470 5.560736 4.434197 3.844459 2.396432 20 C 4.551980 4.668344 3.165823 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534200 3.582134 2.571974 3.621958 23 C 8.843722 7.199051 5.653471 4.745035 5.856765 24 C 9.040724 7.621857 5.697484 4.798784 5.769161 25 C 10.401986 9.046218 7.014424 6.164965 7.040208 26 C 11.510795 10.015465 8.133136 7.304275 8.256472 27 C 12.775187 11.337666 9.367540 8.561607 9.448980 28 C 13.041183 11.779339 9.628751 8.842432 9.595706 29 C 12.079133 10.973292 8.709086 7.932571 8.576555 30 C 10.737170 9.603443 7.369327 6.559751 7.247105 31 C 14.413724 13.186984 11.000396 10.236196 10.948205 32 H 1.081463 3.130579 4.451150 5.289882 4.946915 33 H 3.147317 1.080308 2.855105 3.382959 4.176479 34 H 4.470558 3.718512 3.810698 2.792514 2.177356 35 H 6.065535 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669983 7.917594 6.566548 5.691490 6.818113 38 H 11.482814 9.849056 8.174747 7.354089 8.401050 39 H 13.643136 12.122922 10.247989 9.452067 10.385128 40 H 12.469305 11.513930 9.161670 8.423490 8.942755 41 H 10.030857 9.058706 6.733137 5.941768 6.502270 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257511 2.993126 22 C 4.498285 5.671924 6.091055 5.468895 4.288818 23 C 6.445255 7.635362 8.231598 7.773591 6.665361 24 C 6.550294 7.636261 8.001433 7.379635 6.304622 25 C 7.853040 8.849485 9.092341 8.412449 7.412325 26 C 8.982931 10.014974 10.349890 9.736328 8.728784 27 C 10.205563 11.174522 11.417194 10.761965 9.809045 28 C 10.437110 11.304763 11.376390 10.632539 9.758431 29 C 9.487969 10.291947 10.249910 9.438573 8.604567 30 C 8.162766 9.024694 9.052527 8.257683 7.356571 31 C 11.795885 12.615284 12.624562 11.862846 11.039926 32 H 5.002335 5.244372 5.510174 5.403608 5.111101 33 H 4.293028 5.436813 6.354680 6.223974 5.250599 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300660 8.494429 9.169361 8.782913 7.692921 38 H 9.033733 10.134134 10.607326 10.078286 9.029986 39 H 11.092145 12.085100 12.387571 11.772872 10.809443 40 H 9.898381 10.604370 10.421353 9.550038 8.804911 41 H 7.487809 8.282157 8.197340 7.332343 6.468121 42 H 4.056021 5.019258 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033858 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992599 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612738 7.826902 9.881931 10.034136 11.375500 33 H 4.665157 5.296365 6.648704 7.244073 8.689835 34 H 3.878485 4.604069 6.256842 6.591455 7.960656 35 H 6.018264 7.072420 9.157800 8.893061 9.919560 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220097 4.855477 2.719778 2.747601 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933260 7.124242 43 H 2.775240 3.500327 5.244164 5.409432 6.721831 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515977 13.763671 13.980689 12.974858 11.647493 33 H 9.546083 10.897197 11.455158 10.758741 9.388925 34 H 8.977072 10.256203 10.628422 9.791768 8.445403 35 H 11.173474 12.192741 12.096105 10.952436 9.811941 36 H 6.257390 7.325872 7.312101 6.215280 4.918283 37 H 2.893350 4.226968 5.274261 5.306353 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874256 3.398948 2.148391 1.084244 42 H 8.326686 9.474881 9.586127 8.565917 7.281302 43 H 7.730558 8.979862 9.340413 8.529143 7.205115 31 32 33 34 35 31 C 0.000000 32 H 15.339019 0.000000 33 H 12.874026 4.162547 0.000000 34 H 12.014912 5.202389 3.817952 0.000000 35 H 13.299286 6.172361 7.344518 4.269943 0.000000 36 H 8.627977 6.802859 5.447696 4.514532 5.834169 37 H 6.607024 10.723586 7.262114 7.003740 10.079390 38 H 4.580430 12.518269 9.275823 8.898431 11.461925 39 H 2.671523 14.650882 11.616935 11.075317 13.164876 40 H 2.675272 13.314470 11.386611 10.302989 11.063766 41 H 4.599810 10.895489 8.955322 7.883894 8.943176 42 H 10.907913 4.578360 3.837988 4.515002 6.150702 43 H 10.714263 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615622 2.225215 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535669 6.330947 4.959228 4.302660 0.000000 41 H 4.103702 4.794075 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497595 10.407567 8.903019 43 H 3.324282 6.077515 7.689512 9.801651 9.061016 41 42 43 41 H 0.000000 42 H 6.540967 0.000000 43 H 6.690963 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209706218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2512 1716. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000000005 -0.000000099 2 9 -0.000000677 -0.000000093 0.000000293 3 9 -0.000000551 0.000000101 -0.000000052 4 8 -0.000000101 0.000000112 -0.000000122 5 1 -0.000000038 0.000000016 0.000000003 6 7 -0.000000519 0.000000428 -0.000000413 7 7 -0.000000608 0.000000393 -0.000000318 8 7 -0.000000384 0.000000348 -0.000000361 9 7 0.000000221 -0.000000054 -0.000000011 10 7 0.000000973 -0.000000467 0.000000337 11 6 -0.000000665 0.000000440 -0.000000370 12 6 -0.000000349 0.000000369 -0.000000374 13 6 -0.000000258 0.000000284 -0.000000281 14 6 -0.000000181 0.000000090 -0.000000079 15 6 -0.000000422 0.000000136 0.000000014 16 6 -0.000000425 0.000000008 0.000000139 17 6 -0.000000619 -0.000000070 0.000000230 18 6 -0.000000760 -0.000000001 0.000000272 19 6 -0.000000672 -0.000000016 0.000000234 20 6 -0.000000510 0.000000082 0.000000067 21 6 -0.000000088 0.000000092 -0.000000045 22 6 0.000000128 -0.000000028 -0.000000034 23 6 0.000000505 -0.000000109 -0.000000004 24 6 0.000000436 -0.000000143 0.000000082 25 6 0.000000536 -0.000000187 0.000000101 26 6 0.000000758 -0.000000247 0.000000130 27 6 0.000000857 -0.000000274 0.000000171 28 6 0.000000763 -0.000000329 0.000000235 29 6 0.000000554 -0.000000326 0.000000263 30 6 0.000000434 -0.000000205 0.000000191 31 6 0.000000910 -0.000000448 0.000000189 32 1 -0.000000833 0.000000486 -0.000000387 33 1 -0.000000184 0.000000356 -0.000000407 34 1 -0.000000346 0.000000011 0.000000083 35 1 -0.000000896 -0.000000084 0.000000371 36 1 -0.000000162 0.000000026 -0.000000010 37 1 0.000000662 -0.000000165 0.000000005 38 1 0.000000842 -0.000000248 0.000000047 39 1 0.000001043 -0.000000353 0.000000142 40 1 0.000000476 -0.000000330 0.000000264 41 1 0.000000279 -0.000000192 0.000000170 42 1 -0.000000341 0.000000282 -0.000000287 43 1 -0.000000114 0.000000315 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000015 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= -1.18D-11 DEPred=-4.72D-12 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00072 0.00341 0.00456 0.00485 0.00905 Eigenvalues --- 0.01240 0.01504 0.01532 0.01707 0.01786 Eigenvalues --- 0.01821 0.01871 0.01978 0.02018 0.02057 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02177 0.02201 0.02208 0.02236 Eigenvalues --- 0.02288 0.02296 0.02422 0.02481 0.02502 Eigenvalues --- 0.02568 0.03561 0.04646 0.04884 0.05333 Eigenvalues --- 0.05536 0.06174 0.06373 0.07283 0.07522 Eigenvalues --- 0.07955 0.08175 0.09479 0.12682 0.12978 Eigenvalues --- 0.15558 0.15670 0.15822 0.15979 0.15993 Eigenvalues --- 0.15999 0.16003 0.16009 0.16020 0.16127 Eigenvalues --- 0.16273 0.16732 0.19149 0.20715 0.22039 Eigenvalues --- 0.22648 0.22942 0.23263 0.23563 0.23751 Eigenvalues --- 0.23909 0.24451 0.24649 0.24842 0.24907 Eigenvalues --- 0.25056 0.25207 0.25328 0.25848 0.26086 Eigenvalues --- 0.27071 0.28389 0.32051 0.33433 0.34076 Eigenvalues --- 0.34375 0.34609 0.34950 0.35221 0.35318 Eigenvalues --- 0.35358 0.35379 0.35459 0.35542 0.35691 Eigenvalues --- 0.35861 0.35940 0.36407 0.36601 0.39419 Eigenvalues --- 0.39999 0.40547 0.40980 0.41770 0.42364 Eigenvalues --- 0.43341 0.43673 0.44558 0.45339 0.45497 Eigenvalues --- 0.46148 0.46541 0.46652 0.47032 0.48837 Eigenvalues --- 0.49289 0.50993 0.51527 0.52144 0.52226 Eigenvalues --- 0.53716 0.53755 0.54315 0.55788 0.56606 Eigenvalues --- 0.60045 0.65985 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.78951199D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18788970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 -0.00000 0.00000 -0.00000 -0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15436 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40323 -0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 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-3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 0.00000 0.00000 -0.00001 -0.00001 -3.12176 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05862 -0.00000 0.00000 -0.00005 -0.00005 -3.05867 D80 0.08225 -0.00000 0.00000 -0.00005 -0.00005 0.08221 D81 0.09586 -0.00000 0.00000 -0.00005 -0.00005 0.09581 D82 -3.04646 -0.00000 0.00000 -0.00005 -0.00005 -3.04651 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.691891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184432 5.341902 7.723887 2 9 0 -0.328877 7.423298 1.449470 3 9 0 2.957714 10.173409 4.813210 4 8 0 2.719058 5.928616 5.038504 5 1 0 1.768678 5.754293 5.013082 6 7 0 5.161028 6.085106 1.612894 7 7 0 4.922069 8.146529 2.519088 8 7 0 4.749611 7.189714 3.458748 9 7 0 1.884175 7.712824 8.753835 10 7 0 -0.102149 9.172082 15.948277 11 6 0 5.165707 7.432954 1.435018 12 6 0 4.891458 5.970683 2.898520 13 6 0 4.419329 7.539637 4.816293 14 6 0 2.921002 7.321133 5.138649 15 6 0 2.018442 8.108160 4.122803 16 6 0 1.206825 7.407819 3.224551 17 6 0 0.446491 8.112702 2.301813 18 6 0 0.412215 9.511250 2.296260 19 6 0 1.251841 10.166432 3.164304 20 6 0 2.058524 9.501077 4.040547 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206128 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090045 6.428871 12.153201 27 6 0 0.738506 6.903637 13.406874 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730463 9.168733 12.535510 30 6 0 1.081592 8.683769 11.286013 31 6 0 0.192910 8.772493 14.897274 32 1 0 5.360169 7.903625 0.480965 33 1 0 4.789281 5.054065 3.461048 34 1 0 1.200432 6.325468 3.177420 35 1 0 -0.315447 10.020249 1.666421 36 1 0 2.582195 8.914536 6.607938 37 1 0 1.573565 4.608205 9.957102 38 1 0 1.234948 5.361446 12.023382 39 1 0 0.606516 6.217300 14.236249 40 1 0 0.589264 10.232911 12.691109 41 1 0 1.219027 9.363424 10.452487 42 1 0 4.679703 8.586973 4.956608 43 1 0 5.002337 6.920856 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072287 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837888 5.653011 5.640110 4.209811 4.814432 7 N 6.515407 5.407364 3.637298 4.014955 4.678321 8 N 5.309045 5.466516 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205247 4.224028 10 N 9.356246 14.605651 11.591166 11.726143 11.608608 11 C 7.267075 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609076 5.006827 3.049693 3.777559 13 C 4.275384 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347239 3.638398 2.786631 2.499734 17 C 6.332192 1.342744 4.106077 4.174239 3.829001 18 C 7.069891 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860497 4.811660 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660183 4.206490 2.869202 2.955530 23 C 1.695887 8.397481 6.635871 4.446765 4.349516 24 C 2.561639 8.535724 6.096085 4.904036 4.844940 25 C 3.995035 9.758850 7.092428 6.362737 6.280249 26 C 4.690203 10.843066 8.448977 7.315931 7.203950 27 C 6.068448 12.016192 9.458718 8.654644 8.534518 28 C 6.772421 12.217506 9.308615 9.142593 9.036829 29 C 6.317466 11.272490 8.099626 8.405829 8.326057 30 C 5.007302 10.016775 6.901887 7.021647 6.957268 31 C 8.197109 13.525384 10.549647 10.567138 10.454178 32 H 8.313101 5.790851 5.449042 5.625592 6.169159 33 H 5.003987 5.987926 5.602737 2.745730 3.467445 34 H 4.754580 2.555353 4.535471 2.434615 2.004695 35 H 8.051660 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160995 7.703699 5.219985 5.078870 38 H 4.403131 10.885973 8.837957 7.163294 7.041556 39 H 6.757737 12.877543 10.486782 9.441646 9.307621 40 H 7.151212 11.623741 8.226444 9.034674 8.966668 41 H 4.954786 9.338865 5.956555 6.584771 6.550959 42 H 4.941123 6.224149 2.345760 3.304194 4.062184 43 H 3.919468 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579912 14.374897 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080333 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649814 12.061122 16 C 4.470205 3.853104 3.557211 5.578961 12.911981 17 C 5.178090 4.480977 4.550522 6.622342 13.698513 18 C 5.895480 4.717086 5.055088 6.863037 13.665913 19 C 5.860532 4.238737 4.602384 6.137010 12.893875 20 C 5.214201 3.514190 3.594835 5.044138 12.106642 21 C 5.782214 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993101 6.833121 2.306966 7.774264 24 C 8.886525 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378399 2.437870 5.391418 26 C 11.304386 10.509562 9.463868 3.719525 4.832095 27 C 12.622466 11.729914 10.730145 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906108 10.122138 4.213288 3.512867 30 C 10.814993 9.586286 8.772265 2.828215 4.834915 31 C 14.435338 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265189 4.195265 3.663706 5.786939 13.148944 35 H 6.743886 5.627561 6.072823 7.771357 14.308610 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202007 8.891360 7.679847 3.344098 7.715645 38 H 11.149711 10.568026 9.436545 4.079267 5.631481 39 H 13.420512 12.634786 11.587293 5.824592 3.487690 40 H 12.681962 11.251498 10.573836 4.850749 3.494646 41 H 10.218862 8.839241 8.130339 2.460146 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573021 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784428 2.562891 1.570340 0.000000 16 C 4.344630 3.968397 3.587646 2.570931 1.398591 17 C 4.846070 4.970114 4.736503 3.846742 2.405630 18 C 5.258968 5.741250 5.127845 4.378333 2.808004 19 C 5.077468 5.560734 4.434197 3.844459 2.396431 20 C 4.551978 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571973 3.621956 23 C 8.843724 7.199055 5.653474 4.745035 5.856763 24 C 9.040726 7.621860 5.697487 4.798784 5.769159 25 C 10.401988 9.046221 7.014427 6.164965 7.040206 26 C 11.510806 10.015478 8.133151 7.304278 8.256465 27 C 12.775196 11.337677 9.367553 8.561609 9.448972 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079125 10.973285 8.709076 7.932569 8.576558 30 C 10.737162 9.603435 7.369315 6.559748 7.247109 31 C 14.413723 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176478 34 H 4.470559 3.718512 3.810698 2.792513 2.177356 35 H 6.065533 6.710359 6.204292 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193749 2.672818 37 H 9.669985 7.917597 6.566550 5.691490 6.818111 38 H 11.482834 9.849079 8.174774 7.354095 8.401038 39 H 13.643151 12.122939 10.248009 9.452070 10.385118 40 H 12.469290 11.513916 9.161651 8.423485 8.942761 41 H 10.030840 9.058690 6.733113 5.941763 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445250 7.635356 8.231593 7.773587 6.665359 24 C 6.550289 7.636255 8.001428 7.379631 6.304620 25 C 7.853035 8.849479 9.092336 8.412444 7.412322 26 C 8.982915 10.014953 10.349869 9.736314 8.728777 27 C 10.205549 11.174502 11.417174 10.761951 9.809038 28 C 10.437106 11.304758 11.376384 10.632534 9.758428 29 C 9.487977 10.291958 10.249919 9.438578 8.604569 30 C 8.162776 9.024706 9.052539 8.257690 7.356573 31 C 11.795882 12.615279 12.624556 11.862841 11.039922 32 H 5.002335 5.244371 5.510173 5.403606 5.111099 33 H 4.293027 5.436811 6.354679 6.223973 5.250597 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685100 37 H 7.300656 8.494424 9.169356 8.782910 7.692919 38 H 9.033707 10.134100 10.607293 10.078266 9.029977 39 H 11.092123 12.085070 12.387542 11.772853 10.809434 40 H 9.898396 10.604392 10.421374 9.550050 8.804915 41 H 7.487830 8.282185 8.197368 7.332361 6.468128 42 H 4.056022 5.019259 5.113042 4.178192 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471048 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375501 33 H 4.665157 5.296367 6.648708 7.244076 8.689839 34 H 3.878484 4.604067 6.256838 6.591451 7.960652 35 H 6.018264 7.072417 9.157793 8.893055 9.919553 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220103 4.855481 2.719776 2.747602 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185119 5.912608 4.627199 3.407022 41 H 4.468341 3.764026 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128623 5.933263 7.124245 43 H 2.775241 3.500330 5.244170 5.409438 6.721837 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515987 13.763679 13.980689 12.974850 11.647485 33 H 9.546097 10.897209 11.455162 10.758735 9.388919 34 H 8.977055 10.256188 10.628419 9.791777 8.445413 35 H 11.173449 12.192717 12.096098 10.952448 9.811955 36 H 6.257394 7.325874 7.312099 6.215275 4.918277 37 H 2.893349 4.226968 5.274264 5.306357 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326703 9.474896 9.586128 8.565903 7.281287 43 H 7.730582 8.979882 9.340417 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014909 5.202389 3.817951 0.000000 35 H 13.299279 6.172359 7.344517 4.269943 0.000000 36 H 8.627975 6.802858 5.447695 4.514532 5.834169 37 H 6.607027 10.723587 7.262117 7.003736 10.079384 38 H 4.580430 12.518287 9.275847 8.898404 11.461886 39 H 2.671523 14.650896 11.616954 11.075295 13.164841 40 H 2.675272 13.314455 11.386598 10.303006 11.063792 41 H 4.599810 10.895472 8.955306 7.883916 8.943209 42 H 10.907913 4.578360 3.837988 4.515002 6.150703 43 H 10.714266 5.130622 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225208 0.000000 39 H 8.328836 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497626 10.407590 8.902994 43 H 3.324282 6.077520 7.689553 9.801682 9.060991 41 42 43 41 H 0.000000 42 H 6.540935 0.000000 43 H 6.690930 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211050498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2512 1716. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000318 -0.000000030 -0.000000063 2 9 -0.000000656 -0.000000076 0.000000315 3 9 -0.000000483 0.000000146 -0.000000020 4 8 -0.000000118 0.000000064 -0.000000105 5 1 -0.000000016 0.000000021 -0.000000001 6 7 -0.000000515 0.000000420 -0.000000417 7 7 -0.000000622 0.000000346 -0.000000342 8 7 -0.000000393 0.000000341 -0.000000294 9 7 0.000000233 -0.000000061 0.000000001 10 7 0.000000976 -0.000000474 0.000000325 11 6 -0.000000647 0.000000487 -0.000000400 12 6 -0.000000353 0.000000385 -0.000000389 13 6 -0.000000245 0.000000256 -0.000000280 14 6 -0.000000168 0.000000194 -0.000000110 15 6 -0.000000393 0.000000053 0.000000051 16 6 -0.000000446 0.000000015 0.000000107 17 6 -0.000000643 -0.000000042 0.000000206 18 6 -0.000000748 -0.000000015 0.000000279 19 6 -0.000000706 0.000000007 0.000000176 20 6 -0.000000598 0.000000069 0.000000056 21 6 -0.000000085 0.000000019 -0.000000042 22 6 0.000000133 0.000000012 -0.000000020 23 6 0.000000507 -0.000000128 -0.000000009 24 6 0.000000400 -0.000000148 0.000000047 25 6 0.000000555 -0.000000201 0.000000110 26 6 0.000000762 -0.000000278 0.000000117 27 6 0.000000881 -0.000000290 0.000000184 28 6 0.000000763 -0.000000335 0.000000244 29 6 0.000000532 -0.000000304 0.000000240 30 6 0.000000440 -0.000000197 0.000000170 31 6 0.000000891 -0.000000425 0.000000244 32 1 -0.000000830 0.000000484 -0.000000391 33 1 -0.000000190 0.000000352 -0.000000395 34 1 -0.000000346 0.000000024 0.000000084 35 1 -0.000000881 -0.000000099 0.000000385 36 1 -0.000000159 0.000000046 -0.000000023 37 1 0.000000664 -0.000000145 -0.000000005 38 1 0.000000859 -0.000000231 0.000000052 39 1 0.000001050 -0.000000355 0.000000146 40 1 0.000000467 -0.000000321 0.000000263 41 1 0.000000266 -0.000000193 0.000000159 42 1 -0.000000333 0.000000286 -0.000000282 43 1 -0.000000121 0.000000318 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000013 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= -1.86D-11 DEPred=-3.69D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00073 0.00346 0.00454 0.00486 0.00899 Eigenvalues --- 0.01238 0.01504 0.01532 0.01706 0.01786 Eigenvalues --- 0.01820 0.01877 0.01970 0.02018 0.02061 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02201 0.02207 0.02248 Eigenvalues --- 0.02288 0.02296 0.02422 0.02481 0.02502 Eigenvalues --- 0.02567 0.03566 0.04644 0.04886 0.05332 Eigenvalues --- 0.05534 0.06181 0.06372 0.07286 0.07515 Eigenvalues --- 0.07957 0.08174 0.09474 0.12671 0.12979 Eigenvalues --- 0.15561 0.15669 0.15810 0.15979 0.15994 Eigenvalues --- 0.16000 0.16002 0.16009 0.16019 0.16125 Eigenvalues --- 0.16273 0.16760 0.19148 0.20726 0.22037 Eigenvalues --- 0.22652 0.22936 0.23249 0.23561 0.23743 Eigenvalues --- 0.23909 0.24452 0.24653 0.24832 0.24907 Eigenvalues --- 0.25056 0.25214 0.25333 0.25848 0.26087 Eigenvalues --- 0.27054 0.28390 0.32044 0.33437 0.34044 Eigenvalues --- 0.34368 0.34617 0.34950 0.35220 0.35316 Eigenvalues --- 0.35358 0.35380 0.35458 0.35542 0.35693 Eigenvalues --- 0.35860 0.35941 0.36369 0.36608 0.39411 Eigenvalues --- 0.40047 0.40520 0.40972 0.41784 0.42364 Eigenvalues --- 0.43344 0.43676 0.44548 0.45333 0.45501 Eigenvalues --- 0.46144 0.46534 0.46651 0.47030 0.48845 Eigenvalues --- 0.49267 0.50994 0.51533 0.52145 0.52228 Eigenvalues --- 0.53718 0.53750 0.54319 0.55809 0.56604 Eigenvalues --- 0.60036 0.65924 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.08058422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29055529D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 -0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 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2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 -0.00000 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0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05867 0.00000 0.00000 0.00005 0.00005 -3.05862 D80 0.08221 0.00000 0.00000 0.00005 0.00005 0.08225 D81 0.09581 0.00000 0.00000 0.00005 0.00005 0.09586 D82 -3.04651 0.00000 0.00000 0.00005 0.00005 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.773650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184419 5.341901 7.723885 2 9 0 -0.328874 7.423323 1.449464 3 9 0 2.957729 10.173408 4.813213 4 8 0 2.719045 5.928616 5.038502 5 1 0 1.768664 5.754299 5.013079 6 7 0 5.161023 6.085093 1.612897 7 7 0 4.922075 8.146517 2.519091 8 7 0 4.749609 7.189702 3.458751 9 7 0 1.884173 7.712825 8.753834 10 7 0 -0.102149 9.172079 15.948279 11 6 0 5.165710 7.432941 1.435021 12 6 0 4.891449 5.970671 2.898521 13 6 0 4.419328 7.539626 4.816295 14 6 0 2.920998 7.321132 5.138648 15 6 0 2.018444 8.108165 4.122802 16 6 0 1.206825 7.407831 3.224548 17 6 0 0.446497 8.112721 2.301809 18 6 0 0.412230 9.511269 2.296258 19 6 0 1.251859 10.166444 3.164304 20 6 0 2.058536 9.501083 4.040548 21 6 0 2.569984 7.837819 6.475866 22 6 0 2.206123 7.113952 7.600574 23 6 0 1.742500 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090098 6.428876 12.153213 27 6 0 0.738559 6.903641 13.406887 28 6 0 0.555680 8.279161 13.604820 29 6 0 0.730411 9.168727 12.535499 30 6 0 1.081541 8.683764 11.286002 31 6 0 0.192911 8.772490 14.897276 32 1 0 5.360177 7.903611 0.480969 33 1 0 4.789266 5.054053 3.461048 34 1 0 1.200425 6.325480 3.177415 35 1 0 -0.315427 10.020274 1.666417 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573548 4.608206 9.957099 38 1 0 1.235047 5.361456 12.023404 39 1 0 0.606611 6.217308 14.236272 40 1 0 0.589172 10.232901 12.691089 41 1 0 1.218936 9.363416 10.452467 42 1 0 4.679708 8.586960 4.956612 43 1 0 5.002329 6.920840 5.503856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072292 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459222 4.580649 0.966570 0.000000 6 N 6.837886 5.653012 5.640111 4.209812 4.814433 7 N 6.515405 5.407363 3.637299 4.014954 4.678321 8 N 5.309043 5.466516 3.734689 2.865160 3.655455 9 N 2.602349 7.637750 4.768174 4.205247 4.224029 10 N 9.356245 14.605656 11.591169 11.726142 11.608607 11 C 7.267073 5.494612 4.878271 4.608062 5.211551 12 C 5.568437 5.609077 5.006827 3.049693 3.777560 13 C 4.275382 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046562 2.347239 3.638398 2.786632 2.499735 17 C 6.332197 1.342744 4.106077 4.174239 3.829002 18 C 7.069895 2.371879 3.640475 5.067218 4.830720 19 C 6.703407 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660185 4.206490 2.869202 2.955530 23 C 1.695887 8.397488 6.635871 4.446765 4.349518 24 C 2.561639 8.535730 6.096085 4.904036 4.844941 25 C 3.995034 9.758856 7.092429 6.362737 6.280250 26 C 4.690203 10.843093 8.448974 7.315931 7.203959 27 C 6.068448 12.016216 9.458717 8.654644 8.534525 28 C 6.772421 12.217511 9.308617 9.142593 9.036829 29 C 6.317465 11.272475 8.099631 8.405828 8.326049 30 C 5.007301 10.016759 6.901892 7.021646 6.957260 31 C 8.197108 13.525389 10.549649 10.567137 10.454177 32 H 8.313099 5.790851 5.449043 5.625592 6.169159 33 H 5.003984 5.987927 5.602738 2.745731 3.467446 34 H 4.754583 2.555353 4.535471 2.434616 2.004696 35 H 8.051665 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161002 7.703700 5.219985 5.078872 38 H 4.403130 10.886017 8.837951 7.163294 7.041572 39 H 6.757736 12.877580 10.486778 9.441647 9.307633 40 H 7.151210 11.623712 8.226453 9.034673 8.966656 41 H 4.954785 9.338829 5.956565 6.584769 6.550944 42 H 4.941121 6.224149 2.345760 3.304194 4.062184 43 H 3.919463 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949026 6.043367 0.000000 10 N 15.579912 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809075 14.334616 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317293 2.956992 4.649815 12.061124 16 C 4.470206 3.853104 3.557211 5.578964 12.911984 17 C 5.178091 4.480977 4.550522 6.622345 13.698517 18 C 5.895481 4.717086 5.055088 6.863040 13.665918 19 C 5.860534 4.238737 4.602385 6.137013 12.893879 20 C 5.214202 3.514190 3.594835 5.044139 12.106645 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483665 7.993099 6.833118 2.306966 7.774263 24 C 8.886523 8.038810 7.016726 1.344024 6.863079 25 C 10.307778 9.344273 8.378397 2.437870 5.391418 26 C 11.304375 10.509550 9.463855 3.719524 4.832095 27 C 12.622457 11.729904 10.730134 4.859847 3.508742 28 C 13.031858 11.915384 11.032619 5.061392 2.592652 29 C 12.183693 10.906117 10.122147 4.213289 3.512867 30 C 10.815001 9.586296 8.772275 2.828218 4.834914 31 C 14.435338 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597137 14.029077 34 H 4.265190 4.195265 3.663705 5.786942 13.148946 35 H 6.743887 5.627561 6.072823 7.771361 14.308616 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202005 8.891358 7.679845 3.344098 7.715642 38 H 11.149691 10.568004 9.436521 4.079263 5.631481 39 H 13.420497 12.634770 11.587275 5.824591 3.487690 40 H 12.681975 11.251515 10.573853 4.850751 3.494646 41 H 10.218877 8.839261 8.130359 2.460151 5.655602 42 H 4.203741 2.488823 2.049587 4.795625 12.001052 43 H 3.982866 3.227623 2.078127 4.573018 11.841019 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970115 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165822 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534200 3.582134 2.571973 3.621958 23 C 8.843722 7.199052 5.653471 4.745035 5.856765 24 C 9.040724 7.621857 5.697484 4.798784 5.769161 25 C 10.401986 9.046219 7.014424 6.164965 7.040208 26 C 11.510795 10.015465 8.133136 7.304275 8.256472 27 C 12.775187 11.337667 9.367540 8.561607 9.448980 28 C 13.041183 11.779340 9.628751 8.842432 9.595706 29 C 12.079133 10.973293 8.709086 7.932571 8.576555 30 C 10.737170 9.603443 7.369327 6.559751 7.247105 31 C 14.413724 13.186985 11.000396 10.236196 10.948204 32 H 1.081463 3.130579 4.451150 5.289882 4.946915 33 H 3.147317 1.080308 2.855105 3.382959 4.176479 34 H 4.470559 3.718512 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669983 7.917594 6.566548 5.691490 6.818113 38 H 11.482814 9.849056 8.174747 7.354089 8.401050 39 H 13.643136 12.122923 10.247990 9.452067 10.385128 40 H 12.469304 11.513930 9.161670 8.423490 8.942755 41 H 10.030857 9.058706 6.733137 5.941768 6.502270 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257511 2.993126 22 C 4.498285 5.671924 6.091055 5.468895 4.288818 23 C 6.445255 7.635362 8.231599 7.773592 6.665361 24 C 6.550293 7.636260 8.001433 7.379635 6.304622 25 C 7.853039 8.849484 9.092341 8.412449 7.412325 26 C 8.982931 10.014974 10.349890 9.736328 8.728784 27 C 10.205563 11.174521 11.417193 10.761964 9.809045 28 C 10.437109 11.304763 11.376390 10.632539 9.758430 29 C 9.487968 10.291947 10.249909 9.438573 8.604567 30 C 8.162766 9.024693 9.052527 8.257683 7.356571 31 C 11.795885 12.615283 12.624562 11.862846 11.039925 32 H 5.002335 5.244372 5.510173 5.403607 5.111100 33 H 4.293028 5.436812 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863687 3.898166 2.685099 37 H 7.300660 8.494429 9.169361 8.782913 7.692921 38 H 9.033733 10.134134 10.607326 10.078287 9.029986 39 H 11.092145 12.085099 12.387571 11.772872 10.809443 40 H 9.898380 10.604370 10.421353 9.550037 8.804911 41 H 7.487808 8.282156 8.197340 7.332343 6.468121 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023272 2.510415 1.401608 27 C 7.229513 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700613 4.228950 32 H 6.612737 7.826902 9.881931 10.034136 11.375500 33 H 4.665157 5.296365 6.648704 7.244073 8.689836 34 H 3.878485 4.604069 6.256842 6.591455 7.960656 35 H 6.018264 7.072420 9.157800 8.893061 9.919560 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220097 4.855478 2.719778 2.747601 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933260 7.124242 43 H 2.775240 3.500327 5.244164 5.409433 6.721832 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515978 13.763671 13.980689 12.974858 11.647493 33 H 9.546084 10.897198 11.455159 10.758741 9.388926 34 H 8.977072 10.256203 10.628421 9.791768 8.445403 35 H 11.173474 12.192740 12.096105 10.952436 9.811941 36 H 6.257390 7.325872 7.312101 6.215280 4.918282 37 H 2.893351 4.226969 5.274261 5.306353 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874256 3.398948 2.148391 1.084244 42 H 8.326686 9.474881 9.586127 8.565917 7.281302 43 H 7.730558 8.979863 9.340414 8.529143 7.205116 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874026 4.162547 0.000000 34 H 12.014911 5.202389 3.817952 0.000000 35 H 13.299285 6.172360 7.344518 4.269943 0.000000 36 H 8.627976 6.802859 5.447696 4.514532 5.834169 37 H 6.607024 10.723586 7.262114 7.003740 10.079390 38 H 4.580430 12.518269 9.275824 8.898431 11.461925 39 H 2.671522 14.650883 11.616936 11.075317 13.164876 40 H 2.675272 13.314470 11.386611 10.302988 11.063765 41 H 4.599810 10.895488 8.955322 7.883893 8.943176 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714264 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615622 2.225215 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535668 6.330947 4.959228 4.302660 0.000000 41 H 4.103702 4.794075 4.299278 4.958843 2.482748 42 H 2.689560 7.105180 8.497595 10.407567 8.903019 43 H 3.324282 6.077515 7.689513 9.801652 9.061017 41 42 43 41 H 0.000000 42 H 6.540966 0.000000 43 H 6.690963 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209966391 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3003 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1717 222. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000325 -0.000000034 -0.000000091 2 9 -0.000000665 -0.000000088 0.000000307 3 9 -0.000000489 0.000000148 0.000000001 4 8 -0.000000078 0.000000112 -0.000000125 5 1 -0.000000064 0.000000009 0.000000002 6 7 -0.000000520 0.000000447 -0.000000416 7 7 -0.000000605 0.000000406 -0.000000324 8 7 -0.000000391 0.000000362 -0.000000350 9 7 0.000000216 -0.000000094 0.000000017 10 7 0.000000975 -0.000000468 0.000000332 11 6 -0.000000666 0.000000411 -0.000000368 12 6 -0.000000338 0.000000358 -0.000000400 13 6 -0.000000273 0.000000282 -0.000000290 14 6 -0.000000170 0.000000118 -0.000000103 15 6 -0.000000391 0.000000045 0.000000046 16 6 -0.000000439 -0.000000002 0.000000122 17 6 -0.000000618 -0.000000006 0.000000223 18 6 -0.000000757 -0.000000016 0.000000289 19 6 -0.000000742 -0.000000001 0.000000156 20 6 -0.000000548 0.000000071 0.000000042 21 6 -0.000000086 0.000000074 -0.000000056 22 6 0.000000107 -0.000000011 0.000000037 23 6 0.000000501 -0.000000107 0.000000011 24 6 0.000000450 -0.000000109 0.000000027 25 6 0.000000534 -0.000000204 0.000000105 26 6 0.000000761 -0.000000258 0.000000098 27 6 0.000000858 -0.000000335 0.000000151 28 6 0.000000764 -0.000000332 0.000000231 29 6 0.000000572 -0.000000291 0.000000219 30 6 0.000000449 -0.000000218 0.000000159 31 6 0.000000885 -0.000000415 0.000000277 32 1 -0.000000834 0.000000486 -0.000000380 33 1 -0.000000186 0.000000345 -0.000000398 34 1 -0.000000345 0.000000008 0.000000086 35 1 -0.000000876 -0.000000099 0.000000388 36 1 -0.000000163 0.000000046 -0.000000013 37 1 0.000000666 -0.000000142 -0.000000011 38 1 0.000000836 -0.000000233 0.000000050 39 1 0.000001037 -0.000000360 0.000000154 40 1 0.000000477 -0.000000310 0.000000271 41 1 0.000000282 -0.000000196 0.000000178 42 1 -0.000000339 0.000000292 -0.000000286 43 1 -0.000000109 0.000000307 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 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= 5.18D-11 DEPred=-3.77D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00349 0.00457 0.00486 0.00904 Eigenvalues --- 0.01240 0.01502 0.01532 0.01707 0.01786 Eigenvalues --- 0.01821 0.01866 0.01979 0.02018 0.02053 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02176 0.02201 0.02208 0.02231 Eigenvalues --- 0.02289 0.02297 0.02424 0.02481 0.02503 Eigenvalues --- 0.02568 0.03561 0.04648 0.04885 0.05330 Eigenvalues --- 0.05534 0.06180 0.06374 0.07285 0.07528 Eigenvalues --- 0.07955 0.08175 0.09479 0.12678 0.12975 Eigenvalues --- 0.15559 0.15667 0.15823 0.15980 0.15993 Eigenvalues --- 0.16000 0.16002 0.16009 0.16020 0.16125 Eigenvalues --- 0.16271 0.16721 0.19153 0.20724 0.22039 Eigenvalues --- 0.22646 0.22941 0.23261 0.23556 0.23740 Eigenvalues --- 0.23908 0.24451 0.24660 0.24848 0.24908 Eigenvalues --- 0.25057 0.25207 0.25337 0.25847 0.26067 Eigenvalues --- 0.27080 0.28399 0.32039 0.33440 0.34078 Eigenvalues --- 0.34374 0.34618 0.34952 0.35221 0.35316 Eigenvalues --- 0.35359 0.35379 0.35459 0.35542 0.35693 Eigenvalues --- 0.35862 0.35940 0.36402 0.36602 0.39428 Eigenvalues --- 0.40017 0.40538 0.40971 0.41780 0.42364 Eigenvalues --- 0.43319 0.43668 0.44570 0.45349 0.45512 Eigenvalues --- 0.46143 0.46537 0.46660 0.47017 0.48843 Eigenvalues --- 0.49308 0.50981 0.51544 0.52147 0.52240 Eigenvalues --- 0.53675 0.53755 0.54325 0.55827 0.56608 Eigenvalues --- 0.60049 0.66005 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.49360784D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.93101591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 -0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 -0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00001 0.00001 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 0.00000 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-3.08264 -0.00000 0.00000 -0.00001 -0.00001 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 -0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10894 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0.00000 -0.00010 -0.00010 0.09576 D82 -3.04646 -0.00000 0.00000 -0.00009 -0.00009 -3.04655 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13263 -0.00000 0.00000 0.00001 0.00001 3.13264 D94 -0.00623 0.00000 0.00000 0.00001 0.00001 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.325021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184442 5.341902 7.723890 2 9 0 -0.328876 7.423274 1.449471 3 9 0 2.957696 10.173411 4.813208 4 8 0 2.719068 5.928616 5.038507 5 1 0 1.768689 5.754287 5.013083 6 7 0 5.161033 6.085119 1.612893 7 7 0 4.922066 8.146542 2.519087 8 7 0 4.749612 7.189726 3.458748 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102146 9.172086 15.948277 11 6 0 5.165706 7.432967 1.435017 12 6 0 4.891464 5.970695 2.898519 13 6 0 4.419330 7.539648 4.816292 14 6 0 2.921004 7.321134 5.138650 15 6 0 2.018438 8.108154 4.122803 16 6 0 1.206826 7.407806 3.224552 17 6 0 0.446487 8.112684 2.301814 18 6 0 0.412201 9.511231 2.296259 19 6 0 1.251823 10.166420 3.164302 20 6 0 2.058511 9.501072 4.040546 21 6 0 2.569986 7.837820 6.475867 22 6 0 2.206132 7.113952 7.600576 23 6 0 1.742517 5.489932 9.354479 24 6 0 1.633565 6.829452 9.735288 25 6 0 1.264058 7.309499 11.076763 26 6 0 1.089996 6.428867 12.153190 27 6 0 0.738457 6.903634 13.406863 28 6 0 0.555682 8.279165 13.604819 29 6 0 0.730513 9.168739 12.535522 30 6 0 1.081641 8.683773 11.286025 31 6 0 0.192913 8.772496 14.897274 32 1 0 5.360165 7.903638 0.480964 33 1 0 4.789292 5.054077 3.461047 34 1 0 1.200441 6.325456 3.177421 35 1 0 -0.315464 10.020225 1.666419 36 1 0 2.582190 8.914536 6.607938 37 1 0 1.573579 4.608204 9.957105 38 1 0 1.234856 5.361437 12.023363 39 1 0 0.606428 6.217294 14.236229 40 1 0 0.589353 10.232920 12.691129 41 1 0 1.219113 9.363431 10.452507 42 1 0 4.679696 8.586986 4.956606 43 1 0 5.002342 6.920871 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072284 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940156 4.257462 0.000000 5 H 2.773334 4.459218 4.580649 0.966570 0.000000 6 N 6.837890 5.653005 5.640110 4.209811 4.814430 7 N 6.515410 5.407365 3.637299 4.014956 4.678322 8 N 5.309048 5.466515 3.734689 2.865161 3.655455 9 N 2.602349 7.637747 4.768173 4.205247 4.224030 10 N 9.356247 14.605654 11.591162 11.726143 11.608610 11 C 7.267077 5.494610 4.878270 4.608063 5.211550 12 C 5.568442 5.609071 5.006826 3.049692 3.777557 13 C 4.275387 5.821897 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347240 3.638398 2.786631 2.499732 17 C 6.332190 1.342744 4.106077 4.174238 3.829000 18 C 7.069888 2.371879 3.640475 5.067217 4.830717 19 C 6.703402 3.600570 2.372539 4.860497 4.811659 20 C 5.557119 4.090297 1.362931 3.767585 3.881781 21 C 2.817058 5.817208 2.893050 2.394429 2.668881 22 C 1.776468 6.660183 4.206490 2.869202 2.955531 23 C 1.695887 8.397478 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844941 25 C 3.995035 9.758849 7.092427 6.362737 6.280250 26 C 4.690203 10.843046 8.448979 7.315931 7.203944 27 C 6.068449 12.016175 9.458719 8.654644 8.534513 28 C 6.772422 12.217507 9.308612 9.142594 9.036831 29 C 6.317467 11.272509 8.099619 8.405830 8.326065 30 C 5.007303 10.016796 6.901880 7.021648 6.957278 31 C 8.197110 13.525387 10.549643 10.567138 10.454180 32 H 8.313103 5.790850 5.449043 5.625594 6.169159 33 H 5.003989 5.987919 5.602737 2.745728 3.467442 34 H 4.754578 2.555352 4.535472 2.434615 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808794 36 H 3.763943 6.108023 2.224146 3.376029 3.632151 37 H 2.428727 9.160993 7.703699 5.219984 5.078870 38 H 4.403131 10.885936 8.837963 7.163295 7.041543 39 H 6.757737 12.877514 10.486784 9.441646 9.307612 40 H 7.151213 11.623775 8.226434 9.034675 8.966681 41 H 4.954787 9.338904 5.956545 6.584771 6.550976 42 H 4.941126 6.224148 2.345761 3.304194 4.062184 43 H 3.919473 6.716570 3.903406 2.532677 3.472504 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352109 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579911 14.374895 13.544654 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025700 15.537359 12 C 1.318557 2.208894 1.349079 6.809076 14.334616 13 C 3.595489 2.428625 1.440299 4.686282 12.125579 14 C 4.356193 3.398185 2.486594 3.781270 11.376006 15 C 4.502024 3.317294 2.956990 4.649814 12.061122 16 C 4.470201 3.853105 3.557209 5.578962 12.911982 17 C 5.178086 4.480978 4.550520 6.622343 13.698514 18 C 5.895476 4.717088 5.055087 6.863037 13.665913 19 C 5.860529 4.238738 4.602384 6.137010 12.893873 20 C 5.214199 3.514191 3.594834 5.044137 12.106640 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993104 6.833123 2.306966 7.774266 24 C 8.886526 8.038814 7.016730 1.344024 6.863080 25 C 10.307781 9.344276 8.378400 2.437870 5.391419 26 C 11.304395 10.509573 9.463880 3.719527 4.832095 27 C 12.622475 11.729923 10.730155 4.859849 3.508743 28 C 13.031860 11.915383 11.032619 5.061391 2.592652 29 C 12.183678 10.906098 10.122128 4.213286 3.512867 30 C 10.814985 9.586276 8.772255 2.828213 4.834915 31 C 14.435338 13.265604 12.414047 6.459498 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452464 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265184 4.195266 3.663704 5.786941 13.148947 35 H 6.743882 5.627562 6.072822 7.771357 14.308610 36 H 6.293370 4.773211 4.194054 2.556601 9.721827 37 H 9.202009 8.891362 7.679849 3.344098 7.715648 38 H 11.149729 10.568046 9.436566 4.079270 5.631481 39 H 13.420525 12.634800 11.587308 5.824594 3.487690 40 H 12.681948 11.251481 10.573819 4.850746 3.494646 41 H 10.218847 8.839222 8.130319 2.460142 5.655601 42 H 4.203741 2.488822 2.049587 4.795627 12.001049 43 H 3.982867 3.227622 2.078127 4.573022 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332216 3.274841 1.548109 0.000000 15 C 4.193491 3.784426 2.562890 1.570340 0.000000 16 C 4.344628 3.968392 3.587645 2.570931 1.398591 17 C 4.846068 4.970110 4.736502 3.846742 2.405630 18 C 5.258966 5.741246 5.127845 4.378333 2.808004 19 C 5.077467 5.560731 4.434197 3.844459 2.396431 20 C 4.551977 4.668340 3.165822 2.588794 1.395920 21 C 5.684351 4.655409 2.502632 1.475916 2.431912 22 C 6.846530 5.534201 3.582136 2.571973 3.621956 23 C 8.843726 7.199057 5.653477 4.745035 5.856762 24 C 9.040727 7.621862 5.697489 4.798784 5.769158 25 C 10.401989 9.046222 7.014428 6.164965 7.040205 26 C 11.510815 10.015489 8.133164 7.304280 8.256459 27 C 12.775204 11.337687 9.367563 8.561610 9.448968 28 C 13.041183 11.779342 9.628751 8.842431 9.595703 29 C 12.079116 10.973277 8.709064 7.932566 8.576562 30 C 10.737153 9.603426 7.369303 6.559745 7.247114 31 C 14.413722 13.186986 11.000396 10.236195 10.948202 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382957 4.176474 34 H 4.470557 3.718507 3.810697 2.792514 2.177356 35 H 6.065532 6.710355 6.204292 5.460421 3.890622 36 H 5.968980 5.268656 2.911253 2.193749 2.672819 37 H 9.669987 7.917599 6.566552 5.691490 6.818110 38 H 11.482852 9.849099 8.174799 7.354100 8.401029 39 H 13.643164 12.122954 10.248027 9.452073 10.385110 40 H 12.469275 11.513901 9.161631 8.423481 8.942769 41 H 10.030823 9.058673 6.733089 5.941758 6.502291 42 H 3.737587 3.335498 1.088299 2.174516 2.829629 43 H 4.104188 2.775408 1.093402 2.150710 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691218 4.992541 4.257511 2.993126 22 C 4.498283 5.671922 6.091052 5.468893 4.288817 23 C 6.445248 7.635353 8.231590 7.773585 6.665357 24 C 6.550289 7.636254 8.001426 7.379630 6.304619 25 C 7.853035 8.849478 9.092334 8.412442 7.412321 26 C 8.982903 10.014937 10.349853 9.736303 8.728772 27 C 10.205539 11.174488 11.417160 10.761941 9.809033 28 C 10.437107 11.304759 11.376384 10.632532 9.758426 29 C 9.487988 10.291973 10.249933 9.438585 8.604571 30 C 8.162788 9.024722 9.052554 8.257698 7.356577 31 C 11.795883 12.615280 12.624556 11.862839 11.039920 32 H 5.002334 5.244371 5.510172 5.403606 5.111099 33 H 4.293021 5.436805 6.354674 6.223969 5.250594 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950843 4.873079 4.863689 3.898168 2.685101 37 H 7.300654 8.494422 9.169353 8.782907 7.692918 38 H 9.033686 10.134071 10.607266 10.078249 9.029970 39 H 11.092107 12.085047 12.387520 11.772838 10.809427 40 H 9.898415 10.604418 10.421398 9.550064 8.804920 41 H 7.487854 8.282217 8.197398 7.332380 6.468136 42 H 4.056021 5.019258 5.113042 4.178191 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033864 4.737235 3.023270 2.510416 1.401608 27 C 7.229516 5.992602 4.407778 3.779840 2.422881 28 C 7.421197 6.335033 5.220516 4.270453 2.798770 29 C 6.471044 5.545565 4.967575 3.758866 2.422688 30 C 5.105725 4.160691 3.790547 2.479498 1.402033 31 C 8.800238 7.748911 6.625638 5.700614 4.228950 32 H 6.612737 7.826903 9.881935 10.034139 11.375502 33 H 4.665156 5.296366 6.648710 7.244078 8.689840 34 H 3.878485 4.604068 6.256836 6.591451 7.960653 35 H 6.018265 7.072417 9.157790 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940482 38 H 6.220109 4.855484 2.719774 2.747603 2.166068 39 H 8.167306 6.884399 5.064705 4.657062 3.406995 40 H 6.949021 6.185117 5.912610 4.627199 3.407022 41 H 4.468334 3.764024 4.060002 2.665937 2.147173 42 H 2.705602 3.908827 6.128626 5.933265 7.124246 43 H 2.775241 3.500331 5.244175 5.409442 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515996 13.763687 13.980688 12.974842 11.647477 33 H 9.546108 10.897219 11.455162 10.758727 9.388911 34 H 8.977044 10.256179 10.628421 9.791789 8.445427 35 H 11.173430 12.192699 12.096098 10.952465 9.811973 36 H 6.257397 7.325876 7.312098 6.215269 4.918271 37 H 2.893347 4.226969 5.274267 5.306362 4.314893 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326718 9.474908 9.586127 8.565888 7.281271 43 H 7.730602 8.979899 9.340417 8.529115 7.205084 31 32 33 34 35 31 C 0.000000 32 H 15.339016 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014911 5.202389 3.817944 0.000000 35 H 13.299279 6.172359 7.344511 4.269943 0.000000 36 H 8.627973 6.802858 5.447694 4.514534 5.834171 37 H 6.607030 10.723589 7.262119 7.003734 10.079381 38 H 4.580430 12.518304 9.275868 8.898382 11.461853 39 H 2.671523 14.650908 11.616969 11.075278 13.164813 40 H 2.675272 13.314441 11.386585 10.303026 11.063822 41 H 4.599810 10.895457 8.955290 7.883941 8.943246 42 H 10.907911 4.578360 3.837988 4.515002 6.150702 43 H 10.714266 5.130622 2.775494 4.496805 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615637 2.225200 0.000000 39 H 8.328840 4.672843 2.454423 0.000000 40 H 6.535652 6.330958 4.959227 4.302660 0.000000 41 H 4.103681 4.794086 4.299278 4.958842 2.482748 42 H 2.689558 7.105185 8.497655 10.407610 8.902968 43 H 3.324281 6.077524 7.689590 9.801708 9.060964 41 42 43 41 H 0.000000 42 H 6.540904 0.000000 43 H 6.690897 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582811 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211541754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000079 -0.000046 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1784 1280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3208 998. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000000112 -0.000000069 2 9 -0.000000617 -0.000000045 0.000000357 3 9 -0.000000380 0.000000217 0.000000049 4 8 -0.000000232 -0.000000049 -0.000000108 5 1 0.000000100 0.000000041 0.000000012 6 7 -0.000000522 0.000000411 -0.000000340 7 7 -0.000000692 0.000000352 -0.000000416 8 7 -0.000000390 0.000000335 -0.000000181 9 7 0.000000232 -0.000000124 0.000000014 10 7 0.000000966 -0.000000467 0.000000355 11 6 -0.000000592 0.000000524 -0.000000415 12 6 -0.000000364 0.000000324 -0.000000498 13 6 -0.000000229 0.000000233 -0.000000287 14 6 -0.000000066 0.000000295 -0.000000173 15 6 -0.000000382 0.000000020 0.000000110 16 6 -0.000000492 0.000000026 0.000000067 17 6 -0.000000680 -0.000000113 0.000000161 18 6 -0.000000748 -0.000000016 0.000000271 19 6 -0.000000669 0.000000079 0.000000175 20 6 -0.000000758 0.000000006 -0.000000023 21 6 -0.000000106 -0.000000013 -0.000000060 22 6 0.000000100 0.000000118 0.000000031 23 6 0.000000494 -0.000000083 0.000000056 24 6 0.000000394 -0.000000165 -0.000000010 25 6 0.000000560 -0.000000254 0.000000138 26 6 0.000000768 -0.000000270 0.000000072 27 6 0.000000906 -0.000000401 0.000000166 28 6 0.000000758 -0.000000337 0.000000259 29 6 0.000000542 -0.000000241 0.000000138 30 6 0.000000445 -0.000000202 0.000000171 31 6 0.000000881 -0.000000404 0.000000277 32 1 -0.000000834 0.000000485 -0.000000373 33 1 -0.000000194 0.000000371 -0.000000389 34 1 -0.000000335 0.000000044 0.000000094 35 1 -0.000000880 -0.000000106 0.000000398 36 1 -0.000000144 0.000000068 -0.000000039 37 1 0.000000668 -0.000000103 -0.000000035 38 1 0.000000856 -0.000000191 0.000000072 39 1 0.000001047 -0.000000346 0.000000151 40 1 0.000000463 -0.000000316 0.000000273 41 1 0.000000256 -0.000000198 0.000000180 42 1 -0.000000321 0.000000282 -0.000000266 43 1 -0.000000140 0.000000326 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000032 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= -7.82D-11 DEPred=-1.33D-11 R= 5.90D+00 Trust test= 5.90D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00068 0.00357 0.00454 0.00487 0.00894 Eigenvalues --- 0.01236 0.01503 0.01533 0.01706 0.01786 Eigenvalues --- 0.01819 0.01877 0.01963 0.02018 0.02060 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02201 0.02208 0.02247 Eigenvalues --- 0.02288 0.02297 0.02424 0.02481 0.02503 Eigenvalues --- 0.02566 0.03568 0.04646 0.04888 0.05334 Eigenvalues --- 0.05532 0.06184 0.06374 0.07286 0.07522 Eigenvalues --- 0.07961 0.08174 0.09473 0.12668 0.12989 Eigenvalues --- 0.15563 0.15667 0.15804 0.15978 0.15994 Eigenvalues --- 0.15998 0.16002 0.16009 0.16020 0.16123 Eigenvalues --- 0.16271 0.16769 0.19164 0.20721 0.22036 Eigenvalues --- 0.22659 0.22930 0.23240 0.23553 0.23732 Eigenvalues --- 0.23911 0.24454 0.24662 0.24839 0.24906 Eigenvalues --- 0.25057 0.25217 0.25340 0.25847 0.26079 Eigenvalues --- 0.27063 0.28403 0.32034 0.33440 0.34025 Eigenvalues --- 0.34365 0.34623 0.34953 0.35222 0.35319 Eigenvalues --- 0.35358 0.35377 0.35460 0.35543 0.35690 Eigenvalues --- 0.35866 0.35942 0.36352 0.36625 0.39377 Eigenvalues --- 0.40053 0.40510 0.40949 0.41771 0.42365 Eigenvalues --- 0.43320 0.43663 0.44555 0.45349 0.45526 Eigenvalues --- 0.46140 0.46538 0.46657 0.47023 0.48841 Eigenvalues --- 0.49288 0.50992 0.51533 0.52150 0.52259 Eigenvalues --- 0.53611 0.53751 0.54335 0.55821 0.56607 Eigenvalues --- 0.60029 0.65898 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.21694015D-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: 0.55753 0.44247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.464902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184434 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449473 3 9 0 2.957714 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038504 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161029 6.085107 1.612893 7 7 0 4.922068 8.146530 2.519086 8 7 0 4.749612 7.189715 3.458747 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102151 9.172084 15.948276 11 6 0 5.165706 7.432955 1.435016 12 6 0 4.891460 5.970684 2.898519 13 6 0 4.419331 7.539638 4.816292 14 6 0 2.921004 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206824 7.407818 3.224553 17 6 0 0.446489 8.112701 2.301816 18 6 0 0.412212 9.511249 2.296263 19 6 0 1.251839 10.166431 3.164306 20 6 0 2.058523 9.501076 4.040548 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555679 8.279164 13.604818 29 6 0 0.730466 9.168734 12.535510 30 6 0 1.081596 8.683769 11.286014 31 6 0 0.192909 8.772494 14.897273 32 1 0 5.360166 7.903626 0.480964 33 1 0 4.789285 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315451 10.020248 1.666425 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234939 5.361445 12.023381 39 1 0 0.606507 6.217300 14.236247 40 1 0 0.589272 10.232912 12.691110 41 1 0 1.219035 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800240 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653013 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605648 11.591166 11.726143 11.608608 11 C 7.267076 5.494613 4.878269 4.608062 5.211550 12 C 5.568442 5.609078 5.006827 3.049693 3.777560 13 C 4.275386 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817206 2.893050 2.394429 2.668880 22 C 1.776469 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535721 6.096085 4.904037 4.844940 25 C 3.995035 9.758846 7.092428 6.362737 6.280249 26 C 4.690203 10.843061 8.448977 7.315931 7.203949 27 C 6.068448 12.016187 9.458718 8.654645 8.534517 28 C 6.772422 12.217502 9.308614 9.142594 9.036829 29 C 6.317467 11.272488 8.099625 8.405829 8.326057 30 C 5.007302 10.016774 6.901886 7.021647 6.957269 31 C 8.197109 13.525381 10.549646 10.567138 10.454178 32 H 8.313102 5.790852 5.449041 5.625592 6.169158 33 H 5.003990 5.987929 5.602738 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004695 35 H 8.051658 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703700 5.219985 5.078870 38 H 4.403131 10.885967 8.837958 7.163295 7.041554 39 H 6.757737 12.877537 10.486782 9.441647 9.307620 40 H 7.151212 11.623740 8.226443 9.034674 8.966669 41 H 4.954786 9.338865 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919470 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911978 17 C 5.178092 4.480977 4.550523 6.622340 13.698510 18 C 5.895482 4.717087 5.055089 6.863034 13.665909 19 C 5.860533 4.238737 4.602385 6.137008 12.893871 20 C 5.214201 3.514190 3.594835 5.044137 12.106640 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016730 1.344024 6.863079 25 C 10.307781 9.344275 8.378400 2.437870 5.391419 26 C 11.304388 10.509564 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730147 4.859848 3.508742 28 C 13.031861 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122138 4.213287 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414049 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265190 4.195265 3.663706 5.786938 13.148943 35 H 6.743888 5.627562 6.072824 7.771354 14.308604 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891361 7.679849 3.344098 7.715645 38 H 11.149714 10.568028 9.436548 4.079267 5.631481 39 H 13.420515 12.634787 11.587295 5.824593 3.487690 40 H 12.681961 11.251497 10.573835 4.850748 3.494647 41 H 10.218861 8.839239 8.130338 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841023 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741252 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434198 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621955 23 C 8.843725 7.199056 5.653476 4.745035 5.856762 24 C 9.040727 7.621862 5.697488 4.798784 5.769157 25 C 10.401988 9.046223 7.014428 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337680 9.367555 8.561609 9.448971 28 C 13.041184 11.779343 9.628753 8.842432 9.595702 29 C 12.079124 10.973286 8.709076 7.932568 8.576556 30 C 10.737161 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000398 10.236196 10.948200 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065535 6.710361 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917599 6.566552 5.691490 6.818110 38 H 11.482837 9.849082 8.174778 7.354095 8.401037 39 H 13.643153 12.122942 10.248012 9.452070 10.385116 40 H 12.469288 11.513916 9.161650 8.423485 8.942760 41 H 10.030838 9.058689 6.733112 5.941762 6.502279 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671920 6.091051 5.468892 4.288816 23 C 6.445248 7.635354 8.231590 7.773586 6.665358 24 C 6.550288 7.636253 8.001425 7.379629 6.304618 25 C 7.853033 8.849476 9.092332 8.412442 7.412321 26 C 8.982912 10.014949 10.349865 9.736311 8.728775 27 C 10.205546 11.174498 11.417169 10.761948 9.809036 28 C 10.437104 11.304755 11.376381 10.632531 9.758426 29 C 9.487975 10.291956 10.249917 9.438575 8.604567 30 C 8.162774 9.024704 9.052537 8.257688 7.356572 31 C 11.795880 12.615276 12.624552 11.862838 11.039920 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300654 8.494422 9.169353 8.782908 7.692918 38 H 9.033704 10.134095 10.607288 10.078263 9.029975 39 H 11.092120 12.085065 12.387537 11.772849 10.809432 40 H 9.898396 10.604391 10.421372 9.550048 8.804914 41 H 7.487830 8.282185 8.197367 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034138 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689841 34 H 3.878484 4.604066 6.256836 6.591450 7.960651 35 H 6.018263 7.072415 9.157790 8.893051 9.919549 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855481 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124245 43 H 2.775241 3.500331 5.244172 5.409440 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515989 13.763680 13.980689 12.974849 11.647484 33 H 9.546100 10.897212 11.455163 10.758735 9.388920 34 H 8.977053 10.256186 10.628417 9.791776 8.445412 35 H 11.173443 12.192711 12.096093 10.952444 9.811952 36 H 6.257394 7.325874 7.312099 6.215274 4.918276 37 H 2.893349 4.226969 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326706 9.474898 9.586129 8.565902 7.281286 43 H 7.730585 8.979885 9.340419 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817954 0.000000 35 H 13.299274 6.172361 7.344519 4.269943 0.000000 36 H 8.627975 6.802857 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003734 10.079381 38 H 4.580430 12.518289 9.275851 8.898400 11.461879 39 H 2.671523 14.650897 11.616957 11.075292 13.164834 40 H 2.675272 13.314454 11.386598 10.303006 11.063789 41 H 4.599810 10.895471 8.955306 7.883916 8.943208 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714268 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535659 6.330953 4.959227 4.302660 0.000000 41 H 4.103690 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497630 10.407593 8.902992 43 H 3.324282 6.077522 7.689558 9.801686 9.060990 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210893474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000035 0.000021 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2026. 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 3.44D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3350 2687. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000315 -0.000000018 -0.000000064 2 9 -0.000000672 -0.000000093 0.000000295 3 9 -0.000000529 0.000000118 -0.000000039 4 8 -0.000000080 0.000000097 -0.000000118 5 1 -0.000000054 0.000000022 -0.000000003 6 7 -0.000000517 0.000000434 -0.000000402 7 7 -0.000000602 0.000000402 -0.000000331 8 7 -0.000000389 0.000000337 -0.000000336 9 7 0.000000215 -0.000000108 0.000000050 10 7 0.000000977 -0.000000469 0.000000329 11 6 -0.000000667 0.000000436 -0.000000378 12 6 -0.000000348 0.000000363 -0.000000395 13 6 -0.000000248 0.000000286 -0.000000280 14 6 -0.000000213 0.000000104 -0.000000090 15 6 -0.000000383 0.000000094 0.000000036 16 6 -0.000000440 0.000000001 0.000000114 17 6 -0.000000637 -0.000000056 0.000000224 18 6 -0.000000771 -0.000000043 0.000000255 19 6 -0.000000679 0.000000051 0.000000227 20 6 -0.000000516 0.000000076 0.000000076 21 6 -0.000000082 0.000000045 -0.000000020 22 6 0.000000136 0.000000002 -0.000000032 23 6 0.000000507 -0.000000096 -0.000000003 24 6 0.000000427 -0.000000117 0.000000039 25 6 0.000000546 -0.000000205 0.000000098 26 6 0.000000763 -0.000000242 0.000000085 27 6 0.000000871 -0.000000330 0.000000156 28 6 0.000000772 -0.000000342 0.000000206 29 6 0.000000559 -0.000000291 0.000000212 30 6 0.000000445 -0.000000240 0.000000171 31 6 0.000000878 -0.000000410 0.000000291 32 1 -0.000000831 0.000000488 -0.000000389 33 1 -0.000000188 0.000000353 -0.000000400 34 1 -0.000000344 0.000000009 0.000000084 35 1 -0.000000896 -0.000000080 0.000000365 36 1 -0.000000163 0.000000045 -0.000000019 37 1 0.000000665 -0.000000136 -0.000000017 38 1 0.000000845 -0.000000231 0.000000056 39 1 0.000001040 -0.000000355 0.000000158 40 1 0.000000471 -0.000000314 0.000000275 41 1 0.000000274 -0.000000190 0.000000174 42 1 -0.000000341 0.000000294 -0.000000286 43 1 -0.000000112 0.000000309 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000009 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= 5.23D-11 DEPred=-7.46D-12 R=-7.01D+00 Trust test=-7.01D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00066 0.00349 0.00456 0.00486 0.00901 Eigenvalues --- 0.01238 0.01504 0.01532 0.01707 0.01786 Eigenvalues --- 0.01821 0.01872 0.01976 0.02019 0.02058 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02237 Eigenvalues --- 0.02289 0.02297 0.02425 0.02481 0.02503 Eigenvalues --- 0.02568 0.03563 0.04649 0.04888 0.05339 Eigenvalues --- 0.05533 0.06182 0.06373 0.07279 0.07528 Eigenvalues --- 0.07961 0.08176 0.09479 0.12678 0.12989 Eigenvalues --- 0.15562 0.15674 0.15819 0.15979 0.15994 Eigenvalues --- 0.15998 0.16002 0.16010 0.16021 0.16124 Eigenvalues --- 0.16270 0.16744 0.19164 0.20730 0.22039 Eigenvalues --- 0.22658 0.22940 0.23260 0.23555 0.23734 Eigenvalues --- 0.23907 0.24454 0.24663 0.24849 0.24908 Eigenvalues --- 0.25057 0.25212 0.25345 0.25847 0.26074 Eigenvalues --- 0.27075 0.28402 0.32029 0.33436 0.34071 Eigenvalues --- 0.34375 0.34619 0.34951 0.35222 0.35320 Eigenvalues --- 0.35358 0.35378 0.35461 0.35543 0.35691 Eigenvalues --- 0.35866 0.35943 0.36410 0.36621 0.39383 Eigenvalues --- 0.40018 0.40558 0.40964 0.41767 0.42365 Eigenvalues --- 0.43315 0.43682 0.44565 0.45354 0.45518 Eigenvalues --- 0.46138 0.46544 0.46660 0.47034 0.48832 Eigenvalues --- 0.49317 0.50968 0.51519 0.52149 0.52199 Eigenvalues --- 0.53666 0.53755 0.54345 0.55827 0.56604 Eigenvalues --- 0.60048 0.65987 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.03487688D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.57021086D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 -0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 -0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 -0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 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D27 -3.08265 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 -0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 -0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 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0.00000 -0.00003 -0.00003 0.09577 D82 -3.04651 -0.00000 0.00000 -0.00003 -0.00003 -3.04654 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.520933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184441 5.341901 7.723889 2 9 0 -0.328879 7.423279 1.449474 3 9 0 2.957701 10.173410 4.813208 4 8 0 2.719067 5.928616 5.038506 5 1 0 1.768688 5.754287 5.013083 6 7 0 5.161033 6.085116 1.612893 7 7 0 4.922066 8.146539 2.519086 8 7 0 4.749612 7.189723 3.458747 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102148 9.172086 15.948276 11 6 0 5.165705 7.432964 1.435016 12 6 0 4.891464 5.970693 2.898518 13 6 0 4.419331 7.539645 4.816292 14 6 0 2.921005 7.321134 5.138649 15 6 0 2.018439 8.108155 4.122804 16 6 0 1.206825 7.407809 3.224553 17 6 0 0.446486 8.112688 2.301816 18 6 0 0.412202 9.511235 2.296262 19 6 0 1.251826 10.166422 3.164304 20 6 0 2.058514 9.501073 4.040547 21 6 0 2.569988 7.837820 6.475867 22 6 0 2.206132 7.113952 7.600576 23 6 0 1.742516 5.489932 9.354479 24 6 0 1.633564 6.829452 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090005 6.428868 12.153191 27 6 0 0.738466 6.903635 13.406865 28 6 0 0.555681 8.279165 13.604818 29 6 0 0.730503 9.168738 12.535519 30 6 0 1.081631 8.683773 11.286022 31 6 0 0.192911 8.772496 14.897274 32 1 0 5.360164 7.903636 0.480963 33 1 0 4.789293 5.054075 3.461047 34 1 0 1.200438 6.325458 3.177422 35 1 0 -0.315463 10.020230 1.666423 36 1 0 2.582192 8.914536 6.607938 37 1 0 1.573577 4.608204 9.957104 38 1 0 1.234873 5.361439 12.023366 39 1 0 0.606444 6.217295 14.236233 40 1 0 0.589336 10.232919 12.691124 41 1 0 1.219096 9.363430 10.452502 42 1 0 4.679699 8.586983 4.956606 43 1 0 5.002342 6.920867 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072284 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459219 4.580649 0.966570 0.000000 6 N 6.837890 5.653010 5.640109 4.209812 4.814431 7 N 6.515409 5.407365 3.637297 4.014955 4.678320 8 N 5.309048 5.466517 3.734688 2.865160 3.655454 9 N 2.602349 7.637744 4.768173 4.205248 4.224029 10 N 9.356246 14.605649 11.591163 11.726143 11.608609 11 C 7.267077 5.494612 4.878269 4.608063 5.211550 12 C 5.568443 5.609075 5.006826 3.049693 3.777558 13 C 4.275387 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046556 2.347239 3.638398 2.786631 2.499733 17 C 6.332189 1.342744 4.106077 4.174239 3.829000 18 C 7.069888 2.371879 3.640475 5.067218 4.830717 19 C 6.703401 3.600570 2.372539 4.860497 4.811659 20 C 5.557119 4.090297 1.362931 3.767586 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397477 6.635871 4.446765 4.349515 24 C 2.561639 8.535720 6.096085 4.904037 4.844940 25 C 3.995035 9.758846 7.092427 6.362737 6.280250 26 C 4.690203 10.843046 8.448979 7.315931 7.203944 27 C 6.068449 12.016174 9.458719 8.654644 8.534514 28 C 6.772422 12.217503 9.308613 9.142594 9.036830 29 C 6.317467 11.272502 8.099621 8.405830 8.326063 30 C 5.007303 10.016789 6.901882 7.021648 6.957276 31 C 8.197110 13.525382 10.549644 10.567138 10.454179 32 H 8.313103 5.790852 5.449041 5.625593 6.169158 33 H 5.003991 5.987924 5.602737 2.745730 3.467444 34 H 4.754577 2.555352 4.535472 2.434616 2.004694 35 H 8.051657 2.606032 4.543052 6.109061 5.808794 36 H 3.763944 6.108022 2.224146 3.376029 3.632151 37 H 2.428727 9.160991 7.703699 5.219985 5.078869 38 H 4.403131 10.885940 8.837962 7.163295 7.041545 39 H 6.757737 12.877516 10.486784 9.441646 9.307613 40 H 7.151212 11.623764 8.226437 9.034675 8.966678 41 H 4.954787 9.338893 5.956547 6.584771 6.550972 42 H 4.941125 6.224150 2.345760 3.304194 4.062184 43 H 3.919472 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579912 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398184 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649813 12.061121 16 C 4.470204 3.853105 3.557211 5.578960 12.911979 17 C 5.178089 4.480978 4.550522 6.622340 13.698511 18 C 5.895479 4.717087 5.055088 6.863034 13.665909 19 C 5.860532 4.238737 4.602384 6.137008 12.893871 20 C 5.214200 3.514190 3.594835 5.044137 12.106639 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755908 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993103 6.833123 2.306965 7.774266 24 C 8.886527 8.038813 7.016731 1.344024 6.863080 25 C 10.307781 9.344276 8.378401 2.437870 5.391419 26 C 11.304394 10.509571 9.463878 3.719526 4.832095 27 C 12.622474 11.729921 10.730153 4.859848 3.508743 28 C 13.031861 11.915384 11.032620 5.061391 2.592652 29 C 12.183681 10.906100 10.122130 4.213286 3.512867 30 C 10.814988 9.586278 8.772257 2.828213 4.834915 31 C 14.435339 13.265604 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265188 4.195266 3.663706 5.786939 13.148944 35 H 6.743886 5.627562 6.072823 7.771354 14.308605 36 H 6.293370 4.773210 4.194054 2.556602 9.721828 37 H 9.202009 8.891361 7.679849 3.344098 7.715648 38 H 11.149726 10.568042 9.436563 4.079270 5.631481 39 H 13.420524 12.634797 11.587306 5.824594 3.487690 40 H 12.681952 11.251484 10.573823 4.850746 3.494647 41 H 10.218850 8.839225 8.130324 2.460143 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001050 43 H 3.982867 3.227622 2.078127 4.573023 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784428 2.562891 1.570340 0.000000 16 C 4.344630 3.968396 3.587646 2.570931 1.398591 17 C 4.846070 4.970113 4.736503 3.846742 2.405630 18 C 5.258968 5.741249 5.127845 4.378333 2.808005 19 C 5.077468 5.560733 4.434197 3.844459 2.396431 20 C 4.551977 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621955 23 C 8.843726 7.199058 5.653477 4.745035 5.856761 24 C 9.040727 7.621862 5.697489 4.798784 5.769157 25 C 10.401989 9.046223 7.014428 6.164965 7.040204 26 C 11.510814 10.015488 8.133162 7.304280 8.256459 27 C 12.775203 11.337686 9.367562 8.561610 9.448967 28 C 13.041184 11.779343 9.628752 8.842431 9.595702 29 C 12.079118 10.973280 8.709067 7.932567 8.576560 30 C 10.737155 9.603429 7.369306 6.559746 7.247112 31 C 14.413723 13.186987 11.000397 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176477 34 H 4.470559 3.718511 3.810698 2.792514 2.177356 35 H 6.065534 6.710358 6.204293 5.460421 3.890622 36 H 5.968979 5.268657 2.911253 2.193749 2.672818 37 H 9.669987 7.917600 6.566553 5.691490 6.818109 38 H 11.482849 9.849096 8.174795 7.354099 8.401030 39 H 13.643162 12.122952 10.248024 9.452072 10.385110 40 H 12.469278 11.513905 9.161636 8.423482 8.942766 41 H 10.030827 9.058677 6.733094 5.941759 6.502288 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671920 6.091051 5.468892 4.288816 23 C 6.445247 7.635352 8.231589 7.773584 6.665357 24 C 6.550287 7.636252 8.001424 7.379628 6.304618 25 C 7.853033 8.849475 9.092331 8.412441 7.412320 26 C 8.982903 10.014937 10.349854 9.736303 8.728772 27 C 10.205539 11.174487 11.417159 10.761941 9.809033 28 C 10.437104 11.304755 11.376381 10.632530 9.758425 29 C 9.487983 10.291967 10.249927 9.438581 8.604569 30 C 8.162783 9.024716 9.052548 8.257695 7.356575 31 C 11.795880 12.615276 12.624553 11.862837 11.039919 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293026 5.436810 6.354677 6.223972 5.250596 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950842 4.873078 4.863688 3.898167 2.685100 37 H 7.300653 8.494420 9.169352 8.782907 7.692917 38 H 9.033688 10.134074 10.607269 10.078251 9.029970 39 H 11.092108 12.085049 12.387521 11.772839 10.809427 40 H 9.898409 10.604410 10.421390 9.550059 8.804918 41 H 7.487847 8.282208 8.197389 7.332374 6.468133 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033863 4.737235 3.023270 2.510416 1.401608 27 C 7.229516 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471045 5.545565 4.967575 3.758866 2.422688 30 C 5.105725 4.160691 3.790547 2.479498 1.402033 31 C 8.800239 7.748911 6.625638 5.700614 4.228950 32 H 6.612737 7.826903 9.881935 10.034138 11.375502 33 H 4.665157 5.296368 6.648711 7.244079 8.689842 34 H 3.878484 4.604066 6.256835 6.591449 7.960650 35 H 6.018263 7.072415 9.157788 8.893050 9.919548 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940482 38 H 6.220108 4.855484 2.719774 2.747603 2.166068 39 H 8.167305 6.884398 5.064705 4.657062 3.406995 40 H 6.949022 6.185117 5.912610 4.627199 3.407022 41 H 4.468336 3.764024 4.060001 2.665937 2.147173 42 H 2.705602 3.908827 6.128626 5.933266 7.124246 43 H 2.775241 3.500332 5.244175 5.409442 6.721840 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515995 13.763685 13.980689 12.974843 11.647478 33 H 9.546107 10.897218 11.455164 10.758730 9.388914 34 H 8.977044 10.256179 10.628418 9.791785 8.445422 35 H 11.173430 12.192699 12.096093 10.952457 9.811966 36 H 6.257396 7.325876 7.312098 6.215270 4.918273 37 H 2.893347 4.226969 5.274266 5.306361 4.314892 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326716 9.474906 9.586128 8.565892 7.281275 43 H 7.730599 8.979897 9.340419 8.529119 7.205088 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874031 4.162546 0.000000 34 H 12.014908 5.202390 3.817950 0.000000 35 H 13.299274 6.172360 7.344516 4.269943 0.000000 36 H 8.627974 6.802857 5.447695 4.514533 5.834170 37 H 6.607029 10.723589 7.262120 7.003733 10.079379 38 H 4.580430 12.518301 9.275866 8.898384 11.461856 39 H 2.671523 14.650906 11.616968 11.075279 13.164814 40 H 2.675272 13.314443 11.386589 10.303020 11.063812 41 H 4.599810 10.895460 8.955294 7.883934 8.943235 42 H 10.907912 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130622 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615635 2.225202 0.000000 39 H 8.328840 4.672843 2.454423 0.000000 40 H 6.535654 6.330957 4.959227 4.302660 0.000000 41 H 4.103683 4.794085 4.299278 4.958842 2.482748 42 H 2.689558 7.105185 8.497650 10.407607 8.902974 43 H 3.324281 6.077524 7.689584 9.801704 9.060971 41 42 43 41 H 0.000000 42 H 6.540911 0.000000 43 H 6.690904 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211368309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1800. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1981 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1800. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2606 1355. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000320 -0.000000052 -0.000000067 2 9 -0.000000646 -0.000000064 0.000000327 3 9 -0.000000486 0.000000144 -0.000000023 4 8 -0.000000118 0.000000064 -0.000000116 5 1 -0.000000018 0.000000022 0.000000001 6 7 -0.000000518 0.000000421 -0.000000386 7 7 -0.000000624 0.000000378 -0.000000356 8 7 -0.000000397 0.000000326 -0.000000275 9 7 0.000000221 -0.000000100 0.000000032 10 7 0.000000970 -0.000000472 0.000000333 11 6 -0.000000647 0.000000471 -0.000000397 12 6 -0.000000348 0.000000368 -0.000000424 13 6 -0.000000241 0.000000256 -0.000000283 14 6 -0.000000151 0.000000172 -0.000000098 15 6 -0.000000396 0.000000079 0.000000052 16 6 -0.000000463 0.000000018 0.000000094 17 6 -0.000000650 -0.000000092 0.000000199 18 6 -0.000000751 -0.000000035 0.000000270 19 6 -0.000000677 0.000000053 0.000000204 20 6 -0.000000597 0.000000058 0.000000051 21 6 -0.000000089 0.000000025 -0.000000049 22 6 0.000000125 0.000000034 -0.000000009 23 6 0.000000502 -0.000000103 0.000000003 24 6 0.000000416 -0.000000126 0.000000026 25 6 0.000000551 -0.000000214 0.000000115 26 6 0.000000770 -0.000000252 0.000000101 27 6 0.000000892 -0.000000334 0.000000166 28 6 0.000000767 -0.000000344 0.000000227 29 6 0.000000538 -0.000000285 0.000000195 30 6 0.000000432 -0.000000217 0.000000173 31 6 0.000000886 -0.000000412 0.000000273 32 1 -0.000000831 0.000000487 -0.000000388 33 1 -0.000000191 0.000000357 -0.000000396 34 1 -0.000000341 0.000000021 0.000000087 35 1 -0.000000892 -0.000000086 0.000000376 36 1 -0.000000156 0.000000048 -0.000000027 37 1 0.000000662 -0.000000138 -0.000000014 38 1 0.000000859 -0.000000223 0.000000060 39 1 0.000001051 -0.000000350 0.000000153 40 1 0.000000462 -0.000000318 0.000000270 41 1 0.000000262 -0.000000194 0.000000171 42 1 -0.000000333 0.000000291 -0.000000280 43 1 -0.000000125 0.000000318 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001051 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000016 Search for a local minimum. Step number 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= -4.64D-11 DEPred=-1.52D-12 R= 3.05D+01 Trust test= 3.05D+01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 ITU= 0 Eigenvalues --- 0.00070 0.00351 0.00451 0.00487 0.00893 Eigenvalues --- 0.01237 0.01505 0.01533 0.01705 0.01786 Eigenvalues --- 0.01820 0.01881 0.01964 0.02018 0.02061 Eigenvalues --- 0.02063 0.02068 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02253 Eigenvalues --- 0.02288 0.02297 0.02424 0.02481 0.02503 Eigenvalues --- 0.02566 0.03568 0.04646 0.04888 0.05334 Eigenvalues --- 0.05529 0.06180 0.06372 0.07281 0.07512 Eigenvalues --- 0.07957 0.08174 0.09473 0.12668 0.12989 Eigenvalues --- 0.15562 0.15669 0.15804 0.15978 0.15993 Eigenvalues --- 0.15997 0.16003 0.16010 0.16020 0.16123 Eigenvalues --- 0.16269 0.16757 0.19156 0.20717 0.22037 Eigenvalues --- 0.22664 0.22933 0.23246 0.23552 0.23730 Eigenvalues --- 0.23905 0.24456 0.24660 0.24838 0.24906 Eigenvalues --- 0.25057 0.25214 0.25348 0.25846 0.26078 Eigenvalues --- 0.27052 0.28409 0.32024 0.33430 0.34034 Eigenvalues --- 0.34370 0.34622 0.34948 0.35222 0.35319 Eigenvalues --- 0.35358 0.35377 0.35461 0.35544 0.35692 Eigenvalues --- 0.35865 0.35942 0.36376 0.36624 0.39353 Eigenvalues --- 0.40053 0.40532 0.40952 0.41771 0.42365 Eigenvalues --- 0.43321 0.43688 0.44545 0.45340 0.45513 Eigenvalues --- 0.46137 0.46541 0.46657 0.47037 0.48829 Eigenvalues --- 0.49297 0.50979 0.51521 0.52150 0.52204 Eigenvalues --- 0.53582 0.53750 0.54355 0.55834 0.56604 Eigenvalues --- 0.60034 0.65905 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.36713334D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.95533708D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98103 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 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-3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12177 0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00001 0.00001 0.00755 D79 -3.05870 0.00000 0.00000 0.00008 0.00008 -3.05862 D80 0.08217 0.00000 0.00000 0.00008 0.00008 0.08225 D81 0.09577 0.00000 0.00000 0.00008 0.00008 0.09585 D82 -3.04654 0.00000 0.00000 0.00008 0.00008 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00001 -0.00001 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.840888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184420 5.341901 7.723885 2 9 0 -0.328875 7.423321 1.449466 3 9 0 2.957728 10.173408 4.813213 4 8 0 2.719047 5.928616 5.038502 5 1 0 1.768665 5.754298 5.013079 6 7 0 5.161024 6.085094 1.612896 7 7 0 4.922074 8.146518 2.519090 8 7 0 4.749609 7.189703 3.458750 9 7 0 1.884174 7.712825 8.753835 10 7 0 -0.102150 9.172079 15.948279 11 6 0 5.165709 7.432942 1.435020 12 6 0 4.891451 5.970672 2.898521 13 6 0 4.419328 7.539627 4.816295 14 6 0 2.920999 7.321132 5.138648 15 6 0 2.018444 8.108165 4.122803 16 6 0 1.206824 7.407830 3.224548 17 6 0 0.446496 8.112719 2.301811 18 6 0 0.412228 9.511267 2.296258 19 6 0 1.251857 10.166443 3.164304 20 6 0 2.058535 9.501082 4.040548 21 6 0 2.569985 7.837819 6.475866 22 6 0 2.206123 7.113952 7.600574 23 6 0 1.742500 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090093 6.428875 12.153212 27 6 0 0.738554 6.903640 13.406886 28 6 0 0.555680 8.279161 13.604819 29 6 0 0.730416 9.168728 12.535500 30 6 0 1.081546 8.683765 11.286003 31 6 0 0.192910 8.772490 14.897275 32 1 0 5.360175 7.903613 0.480968 33 1 0 4.789269 5.054054 3.461048 34 1 0 1.200425 6.325479 3.177416 35 1 0 -0.315429 10.020271 1.666419 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573548 4.608206 9.957099 38 1 0 1.235037 5.361455 12.023402 39 1 0 0.606602 6.217307 14.236269 40 1 0 0.589181 10.232902 12.691091 41 1 0 1.218945 9.363417 10.452468 42 1 0 4.679708 8.586962 4.956612 43 1 0 5.002330 6.920842 5.503856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072291 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459221 4.580649 0.966570 0.000000 6 N 6.837886 5.653013 5.640111 4.209812 4.814433 7 N 6.515406 5.407363 3.637298 4.014954 4.678320 8 N 5.309043 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637749 4.768174 4.205248 4.224029 10 N 9.356245 14.605654 11.591169 11.726143 11.608607 11 C 7.267073 5.494612 4.878271 4.608062 5.211550 12 C 5.568438 5.609078 5.006828 3.049693 3.777560 13 C 4.275382 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046561 2.347239 3.638398 2.786632 2.499735 17 C 6.332196 1.342744 4.106077 4.174239 3.829002 18 C 7.069894 2.371879 3.640475 5.067218 4.830719 19 C 6.703406 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660185 4.206490 2.869203 2.955530 23 C 1.695887 8.397487 6.635871 4.446765 4.349517 24 C 2.561639 8.535728 6.096085 4.904036 4.844941 25 C 3.995034 9.758854 7.092429 6.362737 6.280250 26 C 4.690203 10.843089 8.448974 7.315931 7.203958 27 C 6.068448 12.016213 9.458717 8.654644 8.534524 28 C 6.772421 12.217509 9.308617 9.142593 9.036828 29 C 6.317466 11.272476 8.099631 8.405829 8.326050 30 C 5.007301 10.016760 6.901891 7.021647 6.957261 31 C 8.197108 13.525388 10.549649 10.567138 10.454177 32 H 8.313100 5.790851 5.449043 5.625592 6.169159 33 H 5.003985 5.987929 5.602738 2.745731 3.467447 34 H 4.754582 2.555353 4.535472 2.434616 2.004696 35 H 8.051664 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161000 7.703700 5.219985 5.078871 38 H 4.403130 10.886011 8.837951 7.163294 7.041570 39 H 6.757736 12.877575 10.486778 9.441647 9.307632 40 H 7.151211 11.623714 8.226452 9.034673 8.966657 41 H 4.954785 9.338832 5.956564 6.584770 6.550945 42 H 4.941121 6.224150 2.345760 3.304194 4.062184 43 H 3.919465 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537362 12 C 1.318557 2.208894 1.349079 6.809075 14.334616 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317293 2.956992 4.649815 12.061124 16 C 4.470206 3.853104 3.557211 5.578963 12.911983 17 C 5.178092 4.480977 4.550522 6.622345 13.698516 18 C 5.895481 4.717086 5.055088 6.863039 13.665917 19 C 5.860534 4.238736 4.602385 6.137012 12.893878 20 C 5.214202 3.514190 3.594835 5.044139 12.106645 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483666 7.993099 6.833118 2.306966 7.774263 24 C 8.886523 8.038810 7.016726 1.344024 6.863079 25 C 10.307778 9.344273 8.378397 2.437870 5.391418 26 C 11.304376 10.509552 9.463856 3.719524 4.832095 27 C 12.622458 11.729905 10.730135 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183692 10.906117 10.122146 4.213289 3.512867 30 C 10.815000 9.586295 8.772274 2.828217 4.834915 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029078 34 H 4.265190 4.195265 3.663706 5.786941 13.148946 35 H 6.743888 5.627561 6.072824 7.771360 14.308614 36 H 6.293371 4.773212 4.194055 2.556602 9.721831 37 H 9.202005 8.891358 7.679846 3.344098 7.715642 38 H 11.149693 10.568006 9.436523 4.079264 5.631481 39 H 13.420499 12.634771 11.587277 5.824591 3.487690 40 H 12.681974 11.251514 10.573852 4.850751 3.494646 41 H 10.218876 8.839259 8.130358 2.460150 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573019 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165823 2.588794 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534200 3.582134 2.571974 3.621957 23 C 8.843722 7.199052 5.653472 4.745035 5.856765 24 C 9.040724 7.621858 5.697484 4.798784 5.769160 25 C 10.401987 9.046219 7.014424 6.164965 7.040208 26 C 11.510796 10.015467 8.133138 7.304275 8.256471 27 C 12.775188 11.337668 9.367541 8.561607 9.448979 28 C 13.041184 11.779340 9.628751 8.842432 9.595705 29 C 12.079132 10.973292 8.709086 7.932571 8.576555 30 C 10.737170 9.603442 7.369326 6.559750 7.247105 31 C 14.413724 13.186985 11.000397 10.236196 10.948204 32 H 1.081463 3.130579 4.451150 5.289882 4.946915 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911254 2.193748 2.672817 37 H 9.669984 7.917595 6.566549 5.691490 6.818113 38 H 11.482816 9.849059 8.174750 7.354090 8.401048 39 H 13.643138 12.122925 10.247992 9.452067 10.385127 40 H 12.469303 11.513929 9.161669 8.423489 8.942755 41 H 10.030855 9.058705 6.733135 5.941767 6.502271 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992541 4.257511 2.993126 22 C 4.498284 5.671924 6.091054 5.468895 4.288818 23 C 6.445253 7.635360 8.231597 7.773591 6.665361 24 C 6.550292 7.636259 8.001432 7.379634 6.304621 25 C 7.853038 8.849483 9.092340 8.412448 7.412324 26 C 8.982928 10.014971 10.349887 9.736326 8.728783 27 C 10.205561 11.174518 11.417191 10.761963 9.809044 28 C 10.437108 11.304762 11.376389 10.632538 9.758430 29 C 9.487969 10.291947 10.249910 9.438573 8.604567 30 C 8.162766 9.024694 9.052528 8.257683 7.356571 31 C 11.795884 12.615282 12.624560 11.862845 11.039925 32 H 5.002335 5.244372 5.510173 5.403607 5.111100 33 H 4.293029 5.436813 6.354681 6.223974 5.250599 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863687 3.898166 2.685099 37 H 7.300659 8.494428 9.169359 8.782912 7.692921 38 H 9.033729 10.134130 10.607322 10.078284 9.029985 39 H 11.092142 12.085095 12.387567 11.772869 10.809442 40 H 9.898381 10.604371 10.421354 9.550038 8.804911 41 H 7.487810 8.282158 8.197342 7.332345 6.468121 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471050 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826902 9.881931 10.034136 11.375500 33 H 4.665158 5.296366 6.648705 7.244074 8.689837 34 H 3.878484 4.604069 6.256841 6.591454 7.960655 35 H 6.018264 7.072420 9.157799 8.893059 9.919558 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220098 4.855478 2.719778 2.747602 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933261 7.124242 43 H 2.775240 3.500328 5.244165 5.409434 6.721833 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515979 13.763672 13.980689 12.974857 11.647492 33 H 9.546085 10.897199 11.455160 10.758741 9.388926 34 H 8.977070 10.256201 10.628420 9.791768 8.445403 35 H 11.173471 12.192737 12.096103 10.952436 9.811942 36 H 6.257390 7.325872 7.312101 6.215279 4.918282 37 H 2.893350 4.226968 5.274261 5.306353 4.314885 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326688 9.474883 9.586128 8.565916 7.281301 43 H 7.730561 8.979865 9.340415 8.529143 7.205115 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874027 4.162546 0.000000 34 H 12.014910 5.202389 3.817953 0.000000 35 H 13.299283 6.172360 7.344519 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834169 37 H 6.607024 10.723586 7.262115 7.003739 10.079389 38 H 4.580430 12.518271 9.275827 8.898428 11.461921 39 H 2.671523 14.650884 11.616938 11.075314 13.164871 40 H 2.675272 13.314469 11.386610 10.302990 11.063767 41 H 4.599810 10.895487 8.955321 7.883895 8.943178 42 H 10.907913 4.578360 3.837988 4.515003 6.150703 43 H 10.714264 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615623 2.225214 0.000000 39 H 8.328833 4.672846 2.454424 0.000000 40 H 6.535668 6.330947 4.959228 4.302660 0.000000 41 H 4.103701 4.794076 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497598 10.407570 8.903017 43 H 3.324282 6.077517 7.689517 9.801655 9.061015 41 42 43 41 H 0.000000 42 H 6.540964 0.000000 43 H 6.690960 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209954150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000067 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2506 1750. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 -0.000000016 -0.000000026 2 9 -0.000000673 -0.000000098 0.000000292 3 9 -0.000000511 0.000000134 -0.000000016 4 8 -0.000000080 0.000000124 -0.000000106 5 1 -0.000000059 0.000000012 -0.000000003 6 7 -0.000000524 0.000000447 -0.000000437 7 7 -0.000000603 0.000000399 -0.000000324 8 7 -0.000000386 0.000000349 -0.000000348 9 7 0.000000206 -0.000000078 0.000000045 10 7 0.000000980 -0.000000469 0.000000327 11 6 -0.000000660 0.000000414 -0.000000373 12 6 -0.000000339 0.000000376 -0.000000381 13 6 -0.000000286 0.000000277 -0.000000285 14 6 -0.000000182 0.000000107 -0.000000126 15 6 -0.000000392 0.000000023 0.000000056 16 6 -0.000000423 0.000000014 0.000000130 17 6 -0.000000616 -0.000000013 0.000000226 18 6 -0.000000772 -0.000000040 0.000000272 19 6 -0.000000750 0.000000061 0.000000156 20 6 -0.000000494 0.000000059 0.000000083 21 6 -0.000000078 0.000000072 -0.000000081 22 6 0.000000111 -0.000000049 0.000000016 23 6 0.000000510 -0.000000084 -0.000000029 24 6 0.000000439 -0.000000171 0.000000066 25 6 0.000000538 -0.000000209 0.000000095 26 6 0.000000768 -0.000000248 0.000000055 27 6 0.000000862 -0.000000372 0.000000145 28 6 0.000000774 -0.000000351 0.000000206 29 6 0.000000574 -0.000000256 0.000000204 30 6 0.000000463 -0.000000263 0.000000144 31 6 0.000000860 -0.000000390 0.000000344 32 1 -0.000000833 0.000000486 -0.000000386 33 1 -0.000000186 0.000000346 -0.000000394 34 1 -0.000000351 0.000000008 0.000000085 35 1 -0.000000881 -0.000000093 0.000000386 36 1 -0.000000165 0.000000062 -0.000000007 37 1 0.000000676 -0.000000115 -0.000000034 38 1 0.000000827 -0.000000219 0.000000058 39 1 0.000001033 -0.000000356 0.000000164 40 1 0.000000475 -0.000000300 0.000000280 41 1 0.000000283 -0.000000184 0.000000174 42 1 -0.000000336 0.000000297 -0.000000288 43 1 -0.000000104 0.000000306 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001033 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 Search for a local minimum. Step number 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= 6.73D-11 DEPred=-9.84D-12 R=-6.84D+00 Trust test=-6.84D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 ITU= 0 0 Eigenvalues --- 0.00068 0.00352 0.00454 0.00486 0.00900 Eigenvalues --- 0.01240 0.01503 0.01532 0.01707 0.01786 Eigenvalues --- 0.01821 0.01870 0.01979 0.02019 0.02054 Eigenvalues --- 0.02062 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02233 Eigenvalues --- 0.02289 0.02298 0.02426 0.02481 0.02503 Eigenvalues --- 0.02569 0.03562 0.04650 0.04888 0.05331 Eigenvalues --- 0.05528 0.06178 0.06374 0.07282 0.07526 Eigenvalues --- 0.07958 0.08176 0.09480 0.12683 0.12992 Eigenvalues --- 0.15560 0.15667 0.15820 0.15978 0.15992 Eigenvalues --- 0.15996 0.16004 0.16010 0.16022 0.16125 Eigenvalues --- 0.16267 0.16718 0.19154 0.20723 0.22039 Eigenvalues --- 0.22656 0.22943 0.23266 0.23548 0.23730 Eigenvalues --- 0.23904 0.24454 0.24667 0.24843 0.24908 Eigenvalues --- 0.25058 0.25208 0.25354 0.25846 0.26063 Eigenvalues --- 0.27075 0.28410 0.32019 0.33428 0.34069 Eigenvalues --- 0.34375 0.34612 0.34949 0.35222 0.35322 Eigenvalues --- 0.35358 0.35376 0.35461 0.35544 0.35689 Eigenvalues --- 0.35870 0.35944 0.36412 0.36606 0.39388 Eigenvalues --- 0.39999 0.40571 0.40953 0.41766 0.42367 Eigenvalues --- 0.43305 0.43684 0.44576 0.45360 0.45525 Eigenvalues --- 0.46141 0.46541 0.46664 0.47021 0.48817 Eigenvalues --- 0.49343 0.50971 0.51540 0.52147 0.52181 Eigenvalues --- 0.53558 0.53759 0.54357 0.55841 0.56606 Eigenvalues --- 0.60052 0.66000 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.01981835D-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: 0.42793 0.57207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 0.00000 2.53742 R4 2.57557 0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 -0.00000 -0.00000 0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 -0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 0.00000 0.00000 -0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 0.00000 -0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 0.00000 2.63967 R34 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 0.00000 2.64946 R38 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 -0.00000 0.00000 -0.00000 2.64919 R43 2.70265 0.00000 -0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 -0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 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0.00000 0.07856 D59 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 -0.00000 -0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 -0.00000 -0.00000 0.00000 -0.00000 0.07407 D62 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 -0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 0.00000 -0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 -0.00000 -0.00000 0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 -0.00000 0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 -0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 -0.00001 -0.00000 -0.00001 -3.12176 D78 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00754 D79 -3.05862 -0.00000 -0.00004 -0.00000 -0.00004 -3.05867 D80 0.08225 -0.00000 -0.00004 -0.00000 -0.00004 0.08220 D81 0.09585 -0.00000 -0.00005 -0.00000 -0.00005 0.09580 D82 -3.04646 -0.00000 -0.00005 -0.00000 -0.00005 -3.04651 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 -0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 -0.00001 -0.00000 -0.00001 -3.13014 D87 3.13889 0.00000 0.00000 -0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.202592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423298 1.449473 3 9 0 2.957714 10.173409 4.813210 4 8 0 2.719059 5.928616 5.038504 5 1 0 1.768679 5.754292 5.013082 6 7 0 5.161029 6.085106 1.612894 7 7 0 4.922068 8.146530 2.519087 8 7 0 4.749611 7.189714 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948277 11 6 0 5.165706 7.432954 1.435017 12 6 0 4.891459 5.970683 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206824 7.407818 3.224552 17 6 0 0.446489 8.112701 2.301815 18 6 0 0.412213 9.511249 2.296262 19 6 0 1.251840 10.166432 3.164305 20 6 0 2.058524 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090042 6.428871 12.153200 27 6 0 0.738503 6.903637 13.406873 28 6 0 0.555680 8.279163 13.604818 29 6 0 0.730465 9.168734 12.535510 30 6 0 1.081594 8.683769 11.286013 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903625 0.480964 33 1 0 4.789284 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177420 35 1 0 -0.315450 10.020248 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573565 4.608205 9.957102 38 1 0 1.234943 5.361446 12.023381 39 1 0 0.606511 6.217300 14.236248 40 1 0 0.589269 10.232912 12.691110 41 1 0 1.219031 9.363424 10.452487 42 1 0 4.679704 8.586973 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653013 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224029 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267075 5.494613 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843062 8.448977 7.315931 7.203949 27 C 6.068448 12.016188 9.458718 8.654644 8.534518 28 C 6.772422 12.217503 9.308615 9.142594 9.036829 29 C 6.317466 11.272488 8.099625 8.405829 8.326057 30 C 5.007302 10.016774 6.901886 7.021647 6.957269 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987929 5.602738 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703699 5.219985 5.078870 38 H 4.403131 10.885969 8.837958 7.163294 7.041555 39 H 6.757737 12.877539 10.486782 9.441646 9.307621 40 H 7.151212 11.623740 8.226444 9.034674 8.966669 41 H 4.954786 9.338865 5.956555 6.584771 6.550960 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550523 6.622341 13.698511 18 C 5.895482 4.717087 5.055089 6.863035 13.665910 19 C 5.860534 4.238737 4.602385 6.137009 12.893872 20 C 5.214201 3.514190 3.594835 5.044137 12.106641 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483668 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304387 10.509563 9.463869 3.719525 4.832095 27 C 12.622468 11.729915 10.730146 4.859848 3.508743 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122138 4.213288 3.512867 30 C 10.814993 9.586286 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029080 34 H 4.265190 4.195265 3.663706 5.786938 13.148943 35 H 6.743888 5.627562 6.072824 7.771354 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149713 10.568027 9.436546 4.079267 5.631481 39 H 13.420514 12.634787 11.587294 5.824592 3.487690 40 H 12.681962 11.251497 10.573836 4.850748 3.494647 41 H 10.218862 8.839240 8.130339 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741252 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015479 8.133152 7.304278 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628753 8.842432 9.595702 29 C 12.079125 10.973286 8.709076 7.932569 8.576557 30 C 10.737162 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000398 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065535 6.710361 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669985 7.917598 6.566551 5.691490 6.818110 38 H 11.482835 9.849081 8.174776 7.354095 8.401037 39 H 13.643152 12.122941 10.248011 9.452070 10.385116 40 H 12.469289 11.513916 9.161650 8.423485 8.942761 41 H 10.030839 9.058690 6.733112 5.941763 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982913 10.014950 10.349866 9.736312 8.728776 27 C 10.205547 11.174499 11.417171 10.761949 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487975 10.291956 10.249917 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257688 7.356572 31 C 11.795880 12.615277 12.624553 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403607 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863686 3.898166 2.685099 37 H 7.300654 8.494422 9.169354 8.782908 7.692918 38 H 9.033705 10.134096 10.607290 10.078264 9.029976 39 H 11.092121 12.085067 12.387539 11.772850 10.809433 40 H 9.898396 10.604391 10.421372 9.550048 8.804914 41 H 7.487830 8.282185 8.197367 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648709 7.244078 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220103 4.855481 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185119 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.059999 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124245 43 H 2.775241 3.500330 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974850 11.647485 33 H 9.546099 10.897211 11.455163 10.758735 9.388919 34 H 8.977054 10.256187 10.628417 9.791776 8.445412 35 H 11.173445 12.192712 12.096095 10.952445 9.811953 36 H 6.257394 7.325874 7.312099 6.215274 4.918277 37 H 2.893348 4.226968 5.274264 5.306357 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586129 8.565903 7.281286 43 H 7.730584 8.979884 9.340418 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817954 0.000000 35 H 13.299275 6.172361 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447695 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003735 10.079382 38 H 4.580430 12.518288 9.275850 8.898402 11.461881 39 H 2.671523 14.650897 11.616956 11.075293 13.164836 40 H 2.675272 13.314454 11.386599 10.303005 11.063790 41 H 4.599810 10.895471 8.955306 7.883916 8.943208 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497629 10.407592 8.902993 43 H 3.324281 6.077521 7.689556 9.801684 9.060991 41 42 43 41 H 0.000000 42 H 6.540934 0.000000 43 H 6.690929 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210822312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2855 1377. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000320 -0.000000016 -0.000000083 2 9 -0.000000659 -0.000000077 0.000000312 3 9 -0.000000541 0.000000110 -0.000000051 4 8 -0.000000085 0.000000097 -0.000000117 5 1 -0.000000049 0.000000023 -0.000000002 6 7 -0.000000517 0.000000422 -0.000000411 7 7 -0.000000599 0.000000394 -0.000000330 8 7 -0.000000388 0.000000332 -0.000000344 9 7 0.000000220 -0.000000090 0.000000028 10 7 0.000000974 -0.000000472 0.000000327 11 6 -0.000000669 0.000000456 -0.000000373 12 6 -0.000000352 0.000000371 -0.000000376 13 6 -0.000000242 0.000000273 -0.000000283 14 6 -0.000000208 0.000000099 -0.000000078 15 6 -0.000000401 0.000000104 0.000000022 16 6 -0.000000453 0.000000016 0.000000101 17 6 -0.000000631 -0.000000067 0.000000228 18 6 -0.000000761 -0.000000047 0.000000264 19 6 -0.000000683 0.000000020 0.000000221 20 6 -0.000000509 0.000000094 0.000000083 21 6 -0.000000083 0.000000055 -0.000000023 22 6 0.000000138 -0.000000004 -0.000000038 23 6 0.000000503 -0.000000109 -0.000000010 24 6 0.000000426 -0.000000108 0.000000053 25 6 0.000000547 -0.000000196 0.000000098 26 6 0.000000767 -0.000000245 0.000000121 27 6 0.000000879 -0.000000288 0.000000170 28 6 0.000000770 -0.000000340 0.000000213 29 6 0.000000538 -0.000000316 0.000000239 30 6 0.000000426 -0.000000217 0.000000182 31 6 0.000000894 -0.000000427 0.000000244 32 1 -0.000000830 0.000000487 -0.000000393 33 1 -0.000000188 0.000000352 -0.000000403 34 1 -0.000000344 0.000000011 0.000000085 35 1 -0.000000893 -0.000000080 0.000000368 36 1 -0.000000163 0.000000040 -0.000000017 37 1 0.000000661 -0.000000159 0.000000001 38 1 0.000000858 -0.000000242 0.000000052 39 1 0.000001053 -0.000000352 0.000000150 40 1 0.000000464 -0.000000325 0.000000265 41 1 0.000000266 -0.000000192 0.000000166 42 1 -0.000000340 0.000000297 -0.000000286 43 1 -0.000000116 0.000000314 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001053 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 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= -4.87D-11 DEPred=-1.20D-11 R= 4.05D+00 Trust test= 4.05D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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= -1 0 0 Eigenvalues --- 0.00072 0.00354 0.00449 0.00488 0.00888 Eigenvalues --- 0.01235 0.01505 0.01533 0.01705 0.01786 Eigenvalues --- 0.01820 0.01885 0.01958 0.02018 0.02060 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02264 Eigenvalues --- 0.02288 0.02297 0.02425 0.02481 0.02503 Eigenvalues --- 0.02566 0.03569 0.04645 0.04889 0.05332 Eigenvalues --- 0.05525 0.06176 0.06374 0.07286 0.07505 Eigenvalues --- 0.07953 0.08174 0.09470 0.12663 0.12992 Eigenvalues --- 0.15562 0.15666 0.15796 0.15978 0.15991 Eigenvalues --- 0.15997 0.16003 0.16010 0.16020 0.16123 Eigenvalues --- 0.16267 0.16771 0.19154 0.20701 0.22036 Eigenvalues --- 0.22671 0.22930 0.23238 0.23546 0.23728 Eigenvalues --- 0.23898 0.24459 0.24656 0.24833 0.24905 Eigenvalues --- 0.25058 0.25215 0.25355 0.25846 0.26074 Eigenvalues --- 0.27030 0.28415 0.32014 0.33428 0.34015 Eigenvalues --- 0.34365 0.34614 0.34948 0.35222 0.35319 Eigenvalues --- 0.35358 0.35378 0.35460 0.35545 0.35693 Eigenvalues --- 0.35864 0.35942 0.36352 0.36616 0.39348 Eigenvalues --- 0.40060 0.40530 0.40958 0.41775 0.42366 Eigenvalues --- 0.43323 0.43692 0.44530 0.45330 0.45506 Eigenvalues --- 0.46137 0.46539 0.46653 0.47037 0.48828 Eigenvalues --- 0.49253 0.50973 0.51513 0.52149 0.52205 Eigenvalues --- 0.53520 0.53752 0.54359 0.55838 0.56598 Eigenvalues --- 0.60023 0.65861 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.95042234D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63353 0.36647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 -0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 -0.00000 0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 -0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 -0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 0.00000 2.62285 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 -0.00000 0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 -0.00000 0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.917959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184428 5.341901 7.723886 2 9 0 -0.328877 7.423306 1.449469 3 9 0 2.957719 10.173409 4.813211 4 8 0 2.719054 5.928616 5.038504 5 1 0 1.768674 5.754294 5.013081 6 7 0 5.161027 6.085102 1.612895 7 7 0 4.922071 8.146525 2.519088 8 7 0 4.749610 7.189710 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172081 15.948278 11 6 0 5.165708 7.432950 1.435018 12 6 0 4.891456 5.970679 2.898520 13 6 0 4.419329 7.539634 4.816294 14 6 0 2.921001 7.321133 5.138649 15 6 0 2.018443 8.108161 4.122803 16 6 0 1.206825 7.407822 3.224550 17 6 0 0.446492 8.112708 2.301813 18 6 0 0.412219 9.511256 2.296260 19 6 0 1.251846 10.166436 3.164304 20 6 0 2.058528 9.501079 4.040547 21 6 0 2.569986 7.837819 6.475866 22 6 0 2.206126 7.113952 7.600574 23 6 0 1.742507 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090061 6.428873 12.153204 27 6 0 0.738522 6.903638 13.406878 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730447 9.168731 12.535507 30 6 0 1.081576 8.683767 11.286010 31 6 0 0.192910 8.772492 14.897275 32 1 0 5.360170 7.903620 0.480966 33 1 0 4.789278 5.054061 3.461048 34 1 0 1.200429 6.325472 3.177418 35 1 0 -0.315442 10.020257 1.666421 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573560 4.608205 9.957101 38 1 0 1.234978 5.361449 12.023389 39 1 0 0.606545 6.217303 14.236256 40 1 0 0.589236 10.232908 12.691103 41 1 0 1.218999 9.363421 10.452481 42 1 0 4.679705 8.586969 4.956610 43 1 0 5.002335 6.920851 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653012 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637298 4.014954 4.678320 8 N 5.309044 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637747 4.768174 4.205248 4.224029 10 N 9.356245 14.605652 11.591167 11.726143 11.608608 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609077 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046560 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703405 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660183 4.206490 2.869203 2.955530 23 C 1.695887 8.397483 6.635871 4.446765 4.349517 24 C 2.561639 8.535725 6.096085 4.904036 4.844940 25 C 3.995035 9.758851 7.092428 6.362737 6.280249 26 C 4.690203 10.843073 8.448976 7.315931 7.203952 27 C 6.068448 12.016198 9.458718 8.654644 8.534520 28 C 6.772421 12.217506 9.308616 9.142593 9.036829 29 C 6.317466 11.272484 8.099627 8.405829 8.326054 30 C 5.007302 10.016770 6.901888 7.021647 6.957266 31 C 8.197109 13.525385 10.549648 10.567138 10.454178 32 H 8.313100 5.790852 5.449042 5.625592 6.169159 33 H 5.003987 5.987928 5.602738 2.745731 3.467446 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160997 7.703699 5.219985 5.078870 38 H 4.403131 10.885985 8.837955 7.163294 7.041561 39 H 6.757736 12.877553 10.486781 9.441646 9.307625 40 H 7.151211 11.623731 8.226447 9.034674 8.966665 41 H 4.954786 9.338853 5.956558 6.584770 6.550955 42 H 4.941122 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716571 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956991 4.649814 12.061123 16 C 4.470206 3.853104 3.557211 5.578961 12.911981 17 C 5.178092 4.480977 4.550522 6.622343 13.698514 18 C 5.895481 4.717086 5.055088 6.863037 13.665914 19 C 5.860533 4.238736 4.602385 6.137010 12.893875 20 C 5.214201 3.514190 3.594835 5.044138 12.106643 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993100 6.833120 2.306966 7.774264 24 C 8.886524 8.038811 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304382 10.509558 9.463864 3.719525 4.832095 27 C 12.622464 11.729911 10.730142 4.859847 3.508743 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183688 10.906111 10.122141 4.213288 3.512867 30 C 10.814996 9.586289 8.772268 2.828216 4.834915 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029079 34 H 4.265190 4.195265 3.663706 5.786940 13.148945 35 H 6.743888 5.627561 6.072824 7.771357 14.308610 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202006 8.891359 7.679847 3.344098 7.715644 38 H 11.149705 10.568019 9.436537 4.079266 5.631481 39 H 13.420508 12.634781 11.587287 5.824592 3.487690 40 H 12.681966 11.251503 10.573842 4.850749 3.494646 41 H 10.218867 8.839247 8.130346 2.460148 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573020 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571973 3.621956 23 C 8.843724 7.199054 5.653473 4.745035 5.856763 24 C 9.040725 7.621860 5.697486 4.798784 5.769159 25 C 10.401987 9.046221 7.014426 6.164965 7.040206 26 C 11.510802 10.015474 8.133147 7.304277 8.256467 27 C 12.775193 11.337674 9.367549 8.561608 9.448974 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079127 10.973288 8.709079 7.932569 8.576556 30 C 10.737165 9.603438 7.369319 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193749 2.672817 37 H 9.669984 7.917596 6.566550 5.691490 6.818111 38 H 11.482828 9.849072 8.174766 7.354093 8.401041 39 H 13.643147 12.122935 10.248003 9.452069 10.385121 40 H 12.469294 11.513921 9.161657 8.423487 8.942759 41 H 10.030845 9.058695 6.733121 5.941764 6.502277 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445251 7.635357 8.231594 7.773588 6.665359 24 C 6.550290 7.636256 8.001429 7.379632 6.304620 25 C 7.853036 8.849480 9.092336 8.412445 7.412323 26 C 8.982919 10.014959 10.349875 9.736318 8.728779 27 C 10.205553 11.174507 11.417179 10.761955 9.809040 28 C 10.437107 11.304759 11.376385 10.632535 9.758428 29 C 9.487974 10.291953 10.249915 9.438576 8.604568 30 C 8.162772 9.024701 9.052534 8.257687 7.356572 31 C 11.795882 12.615280 12.624557 11.862842 11.039923 32 H 5.002335 5.244372 5.510173 5.403607 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300657 8.494425 9.169357 8.782910 7.692920 38 H 9.033714 10.134110 10.607303 10.078272 9.029979 39 H 11.092129 12.085078 12.387550 11.772858 10.809437 40 H 9.898391 10.604385 10.421367 9.550045 8.804914 41 H 7.487823 8.282176 8.197358 7.332355 6.468125 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800240 7.748912 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648707 7.244076 8.689838 34 H 3.878484 4.604067 6.256839 6.591452 7.960653 35 H 6.018263 7.072418 9.157795 8.893056 9.919554 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884396 5.064705 4.657061 3.406995 40 H 6.949028 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933263 7.124244 43 H 2.775241 3.500329 5.244168 5.409437 6.721835 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515984 13.763677 13.980689 12.974853 11.647488 33 H 9.546093 10.897206 11.455161 10.758737 9.388921 34 H 8.977060 10.256192 10.628419 9.791773 8.445409 35 H 11.173456 12.192723 12.096099 10.952443 9.811950 36 H 6.257393 7.325874 7.312100 6.215276 4.918279 37 H 2.893349 4.226968 5.274263 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326698 9.474891 9.586128 8.565907 7.281292 43 H 7.730575 8.979876 9.340416 8.529134 7.205105 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874028 4.162546 0.000000 34 H 12.014909 5.202389 3.817953 0.000000 35 H 13.299280 6.172360 7.344518 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003737 10.079385 38 H 4.580430 12.518282 9.275841 8.898412 11.461897 39 H 2.671523 14.650892 11.616949 11.075301 13.164850 40 H 2.675272 13.314460 11.386603 10.303000 11.063782 41 H 4.599810 10.895477 8.955312 7.883908 8.943198 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615627 2.225210 0.000000 39 H 8.328835 4.672845 2.454423 0.000000 40 H 6.535663 6.330951 4.959227 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497617 10.407583 8.903002 43 H 3.324282 6.077519 7.689541 9.801673 9.060999 41 42 43 41 H 0.000000 42 H 6.540945 0.000000 43 H 6.690940 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210582971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2368 1534. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000321 -0.000000020 -0.000000081 2 9 -0.000000664 -0.000000082 0.000000309 3 9 -0.000000473 0.000000162 -0.000000001 4 8 -0.000000083 0.000000123 -0.000000112 5 1 -0.000000061 0.000000003 -0.000000003 6 7 -0.000000515 0.000000435 -0.000000439 7 7 -0.000000603 0.000000353 -0.000000314 8 7 -0.000000392 0.000000361 -0.000000338 9 7 0.000000232 -0.000000043 -0.000000027 10 7 0.000000977 -0.000000473 0.000000321 11 6 -0.000000666 0.000000449 -0.000000380 12 6 -0.000000345 0.000000394 -0.000000364 13 6 -0.000000266 0.000000267 -0.000000283 14 6 -0.000000183 0.000000170 -0.000000098 15 6 -0.000000428 0.000000022 0.000000007 16 6 -0.000000418 0.000000044 0.000000139 17 6 -0.000000597 0.000000007 0.000000249 18 6 -0.000000750 -0.000000041 0.000000288 19 6 -0.000000754 -0.000000001 0.000000135 20 6 -0.000000580 0.000000015 0.000000052 21 6 -0.000000076 0.000000048 -0.000000065 22 6 0.000000131 0.000000001 -0.000000015 23 6 0.000000508 -0.000000156 -0.000000012 24 6 0.000000423 -0.000000128 0.000000055 25 6 0.000000539 -0.000000194 0.000000124 26 6 0.000000749 -0.000000266 0.000000155 27 6 0.000000857 -0.000000240 0.000000177 28 6 0.000000758 -0.000000333 0.000000262 29 6 0.000000542 -0.000000336 0.000000297 30 6 0.000000438 -0.000000183 0.000000177 31 6 0.000000913 -0.000000454 0.000000170 32 1 -0.000000831 0.000000484 -0.000000390 33 1 -0.000000186 0.000000343 -0.000000398 34 1 -0.000000346 0.000000026 0.000000083 35 1 -0.000000870 -0.000000099 0.000000395 36 1 -0.000000164 0.000000031 -0.000000011 37 1 0.000000659 -0.000000167 0.000000009 38 1 0.000000844 -0.000000248 0.000000041 39 1 0.000001040 -0.000000353 0.000000132 40 1 0.000000481 -0.000000326 0.000000259 41 1 0.000000284 -0.000000189 0.000000158 42 1 -0.000000337 0.000000282 -0.000000286 43 1 -0.000000109 0.000000314 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000019 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= 3.05D-11 DEPred=-2.92D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00067 0.00348 0.00456 0.00487 0.00900 Eigenvalues --- 0.01240 0.01504 0.01532 0.01707 0.01786 Eigenvalues --- 0.01822 0.01871 0.01982 0.02020 0.02056 Eigenvalues --- 0.02063 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02239 Eigenvalues --- 0.02289 0.02298 0.02427 0.02481 0.02503 Eigenvalues --- 0.02570 0.03565 0.04650 0.04888 0.05333 Eigenvalues --- 0.05527 0.06175 0.06375 0.07283 0.07529 Eigenvalues --- 0.07954 0.08176 0.09478 0.12681 0.12989 Eigenvalues --- 0.15561 0.15671 0.15822 0.15981 0.15992 Eigenvalues --- 0.15998 0.16002 0.16009 0.16022 0.16125 Eigenvalues --- 0.16264 0.16733 0.19157 0.20724 0.22039 Eigenvalues --- 0.22659 0.22945 0.23263 0.23542 0.23718 Eigenvalues --- 0.23903 0.24456 0.24676 0.24841 0.24908 Eigenvalues --- 0.25058 0.25212 0.25362 0.25846 0.26066 Eigenvalues --- 0.27077 0.28417 0.32007 0.33444 0.34076 Eigenvalues --- 0.34373 0.34615 0.34951 0.35221 0.35316 Eigenvalues --- 0.35359 0.35381 0.35458 0.35544 0.35701 Eigenvalues --- 0.35865 0.35942 0.36409 0.36606 0.39396 Eigenvalues --- 0.40015 0.40575 0.40993 0.41796 0.42367 Eigenvalues --- 0.43309 0.43662 0.44570 0.45343 0.45503 Eigenvalues --- 0.46132 0.46534 0.46661 0.47016 0.48835 Eigenvalues --- 0.49287 0.50951 0.51550 0.52145 0.52227 Eigenvalues --- 0.53575 0.53775 0.54350 0.55858 0.56608 Eigenvalues --- 0.60056 0.66008 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.58484608D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.69315057D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89723 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 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2.04325 A45 2.00697 -0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00001 0.00001 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 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-3.13456 D63 -3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00001 -0.00001 -3.12177 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05865 -0.00000 0.00000 -0.00006 -0.00006 -3.05871 D80 0.08222 -0.00000 0.00000 -0.00006 -0.00006 0.08216 D81 0.09582 -0.00000 0.00000 -0.00006 -0.00006 0.09576 D82 -3.04649 -0.00000 0.00000 -0.00006 -0.00006 -3.04655 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00001 -0.00001 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 0.00000 0.00000 0.00001 0.00001 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.703491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184443 5.341901 7.723890 2 9 0 -0.328879 7.423273 1.449475 3 9 0 2.957697 10.173410 4.813208 4 8 0 2.719070 5.928616 5.038507 5 1 0 1.768691 5.754286 5.013084 6 7 0 5.161033 6.085120 1.612892 7 7 0 4.922065 8.146542 2.519085 8 7 0 4.749613 7.189726 3.458747 9 7 0 1.884177 7.712823 8.753835 10 7 0 -0.102148 9.172087 15.948276 11 6 0 5.165705 7.432967 1.435015 12 6 0 4.891465 5.970696 2.898518 13 6 0 4.419331 7.539648 4.816292 14 6 0 2.921005 7.321134 5.138650 15 6 0 2.018439 8.108153 4.122804 16 6 0 1.206826 7.407806 3.224554 17 6 0 0.446485 8.112683 2.301816 18 6 0 0.412199 9.511231 2.296262 19 6 0 1.251822 10.166420 3.164304 20 6 0 2.058511 9.501071 4.040547 21 6 0 2.569988 7.837820 6.475867 22 6 0 2.206133 7.113952 7.600576 23 6 0 1.742518 5.489931 9.354479 24 6 0 1.633565 6.829452 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.089993 6.428867 12.153189 27 6 0 0.738454 6.903634 13.406862 28 6 0 0.555681 8.279165 13.604818 29 6 0 0.730514 9.168739 12.535521 30 6 0 1.081643 8.683774 11.286025 31 6 0 0.192912 8.772496 14.897273 32 1 0 5.360162 7.903639 0.480962 33 1 0 4.789295 5.054077 3.461046 34 1 0 1.200440 6.325455 3.177423 35 1 0 -0.315467 10.020224 1.666423 36 1 0 2.582192 8.914536 6.607938 37 1 0 1.573579 4.608204 9.957104 38 1 0 1.234851 5.361437 12.023362 39 1 0 0.606423 6.217294 14.236228 40 1 0 0.589357 10.232921 12.691129 41 1 0 1.219117 9.363432 10.452507 42 1 0 4.679698 8.586986 4.956606 43 1 0 5.002343 6.920871 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072283 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940156 4.257462 0.000000 5 H 2.773334 4.459218 4.580649 0.966570 0.000000 6 N 6.837891 5.653008 5.640109 4.209812 4.814430 7 N 6.515410 5.407365 3.637298 4.014956 4.678321 8 N 5.309049 5.466516 3.734689 2.865161 3.655454 9 N 2.602349 7.637744 4.768173 4.205247 4.224030 10 N 9.356247 14.605649 11.591162 11.726143 11.608610 11 C 7.267078 5.494611 4.878269 4.608063 5.211549 12 C 5.568444 5.609073 5.006826 3.049693 3.777558 13 C 4.275388 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046556 2.347239 3.638398 2.786631 2.499732 17 C 6.332188 1.342744 4.106077 4.174239 3.828999 18 C 7.069887 2.371879 3.640475 5.067217 4.830717 19 C 6.703401 3.600570 2.372539 4.860497 4.811659 20 C 5.557119 4.090297 1.362931 3.767585 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668881 22 C 1.776468 6.660181 4.206490 2.869202 2.955531 23 C 1.695887 8.397475 6.635871 4.446765 4.349515 24 C 2.561639 8.535719 6.096085 4.904037 4.844941 25 C 3.995035 9.758845 7.092427 6.362737 6.280250 26 C 4.690203 10.843041 8.448979 7.315931 7.203943 27 C 6.068449 12.016170 9.458719 8.654644 8.534513 28 C 6.772422 12.217503 9.308612 9.142594 9.036831 29 C 6.317467 11.272506 8.099619 8.405830 8.326065 30 C 5.007303 10.016793 6.901880 7.021648 6.957278 31 C 8.197110 13.525382 10.549643 10.567138 10.454180 32 H 8.313104 5.790851 5.449042 5.625593 6.169158 33 H 5.003991 5.987922 5.602737 2.745729 3.467443 34 H 4.754577 2.555352 4.535472 2.434615 2.004693 35 H 8.051656 2.606032 4.543052 6.109061 5.808793 36 H 3.763944 6.108023 2.224146 3.376029 3.632151 37 H 2.428727 9.160990 7.703699 5.219985 5.078869 38 H 4.403131 10.885932 8.837964 7.163295 7.041542 39 H 6.757737 12.877509 10.486785 9.441646 9.307611 40 H 7.151213 11.623772 8.226434 9.034675 8.966682 41 H 4.954787 9.338903 5.956545 6.584772 6.550976 42 H 4.941126 6.224149 2.345760 3.304194 4.062184 43 H 3.919474 6.716570 3.903406 2.532677 3.472504 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043370 0.000000 10 N 15.579912 14.374895 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686283 12.125580 14 C 4.356194 3.398184 2.486593 3.781270 11.376006 15 C 4.502025 3.317293 2.956991 4.649813 12.061120 16 C 4.470202 3.853105 3.557210 5.578960 12.911979 17 C 5.178088 4.480978 4.550521 6.622340 13.698511 18 C 5.895478 4.717088 5.055088 6.863034 13.665909 19 C 5.860531 4.238738 4.602384 6.137008 12.893870 20 C 5.214199 3.514190 3.594835 5.044136 12.106639 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755908 5.853552 4.861047 1.338772 8.902144 23 C 8.483671 7.993104 6.833124 2.306966 7.774266 24 C 8.886527 8.038814 7.016731 1.344024 6.863080 25 C 10.307782 9.344276 8.378401 2.437870 5.391419 26 C 11.304397 10.509574 9.463881 3.719527 4.832095 27 C 12.622476 11.729924 10.730156 4.859849 3.508742 28 C 13.031861 11.915384 11.032620 5.061391 2.592652 29 C 12.183679 10.906098 10.122128 4.213286 3.512867 30 C 10.814986 9.586276 8.772255 2.828213 4.834914 31 C 14.435339 13.265604 12.414048 6.459498 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452464 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265186 4.195266 3.663705 5.786939 13.148945 35 H 6.743884 5.627563 6.072823 7.771354 14.308605 36 H 6.293370 4.773211 4.194054 2.556602 9.721827 37 H 9.202010 8.891362 7.679850 3.344098 7.715648 38 H 11.149731 10.568047 9.436568 4.079270 5.631480 39 H 13.420527 12.634801 11.587310 5.824594 3.487690 40 H 12.681948 11.251481 10.573819 4.850746 3.494646 41 H 10.218847 8.839221 8.130319 2.460142 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001050 43 H 3.982867 3.227622 2.078127 4.573024 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274841 1.548109 0.000000 15 C 4.193491 3.784427 2.562890 1.570340 0.000000 16 C 4.344629 3.968394 3.587646 2.570931 1.398591 17 C 4.846069 4.970112 4.736503 3.846742 2.405630 18 C 5.258967 5.741248 5.127845 4.378333 2.808004 19 C 5.077468 5.560733 4.434197 3.844459 2.396431 20 C 4.551977 4.668341 3.165822 2.588794 1.395920 21 C 5.684350 4.655409 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621955 23 C 8.843727 7.199058 5.653478 4.745035 5.856760 24 C 9.040728 7.621863 5.697490 4.798785 5.769157 25 C 10.401989 9.046224 7.014429 6.164965 7.040204 26 C 11.510816 10.015490 8.133166 7.304280 8.256458 27 C 12.775205 11.337688 9.367565 8.561611 9.448966 28 C 13.041184 11.779343 9.628753 8.842431 9.595702 29 C 12.079116 10.973278 8.709065 7.932566 8.576561 30 C 10.737153 9.603427 7.369303 6.559745 7.247113 31 C 14.413723 13.186987 11.000397 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382958 4.176476 34 H 4.470558 3.718509 3.810697 2.792514 2.177356 35 H 6.065533 6.710357 6.204292 5.460421 3.890622 36 H 5.968979 5.268656 2.911253 2.193749 2.672819 37 H 9.669987 7.917600 6.566553 5.691490 6.818109 38 H 11.482854 9.849101 8.174801 7.354100 8.401028 39 H 13.643165 12.122956 10.248028 9.452073 10.385108 40 H 12.469274 11.513902 9.161631 8.423481 8.942768 41 H 10.030823 9.058673 6.733089 5.941758 6.502290 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671920 6.091050 5.468892 4.288816 23 C 6.445246 7.635351 8.231587 7.773583 6.665356 24 C 6.550287 7.636251 8.001423 7.379628 6.304617 25 C 7.853033 8.849475 9.092331 8.412440 7.412319 26 C 8.982901 10.014933 10.349850 9.736300 8.728771 27 C 10.205536 11.174484 11.417156 10.761938 9.809032 28 C 10.437104 11.304755 11.376380 10.632529 9.758424 29 C 9.487986 10.291970 10.249930 9.438583 8.604569 30 C 8.162786 9.024720 9.052551 8.257696 7.356575 31 C 11.795880 12.615276 12.624552 11.862836 11.039919 32 H 5.002334 5.244371 5.510173 5.403606 5.111099 33 H 4.293024 5.436808 6.354676 6.223971 5.250596 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950843 4.873078 4.863688 3.898168 2.685100 37 H 7.300652 8.494419 9.169351 8.782906 7.692917 38 H 9.033683 10.134067 10.607262 10.078246 9.029968 39 H 11.092104 12.085043 12.387515 11.772835 10.809425 40 H 9.898414 10.604416 10.421396 9.550062 8.804919 41 H 7.487853 8.282215 8.197396 7.332378 6.468135 42 H 4.056021 5.019258 5.113042 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033864 4.737235 3.023270 2.510416 1.401608 27 C 7.229517 5.992602 4.407778 3.779840 2.422881 28 C 7.421197 6.335033 5.220516 4.270453 2.798770 29 C 6.471044 5.545565 4.967575 3.758866 2.422688 30 C 5.105724 4.160691 3.790548 2.479498 1.402033 31 C 8.800238 7.748911 6.625638 5.700614 4.228950 32 H 6.612737 7.826903 9.881935 10.034139 11.375503 33 H 4.665157 5.296368 6.648712 7.244080 8.689842 34 H 3.878485 4.604067 6.256835 6.591449 7.960651 35 H 6.018264 7.072415 9.157787 8.893049 9.919547 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940482 38 H 6.220109 4.855485 2.719774 2.747604 2.166068 39 H 8.167306 6.884399 5.064705 4.657062 3.406995 40 H 6.949021 6.185117 5.912610 4.627199 3.407022 41 H 4.468334 3.764023 4.060002 2.665937 2.147173 42 H 2.705602 3.908827 6.128627 5.933266 7.124247 43 H 2.775241 3.500332 5.244176 5.409443 6.721841 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515997 13.763687 13.980689 12.974842 11.647477 33 H 9.546110 10.897221 11.455164 10.758728 9.388912 34 H 8.977042 10.256177 10.628418 9.791788 8.445425 35 H 11.173425 12.192694 12.096093 10.952461 9.811970 36 H 6.257397 7.325876 7.312098 6.215269 4.918271 37 H 2.893347 4.226969 5.274267 5.306362 4.314893 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408640 3.874668 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326720 9.474909 9.586128 8.565889 7.281271 43 H 7.730604 8.979901 9.340419 8.529116 7.205085 31 32 33 34 35 31 C 0.000000 32 H 15.339016 0.000000 33 H 12.874031 4.162546 0.000000 34 H 12.014909 5.202389 3.817947 0.000000 35 H 13.299273 6.172360 7.344514 4.269943 0.000000 36 H 8.627973 6.802857 5.447694 4.514533 5.834170 37 H 6.607030 10.723590 7.262121 7.003733 10.079378 38 H 4.580429 12.518305 9.275871 8.898379 11.461848 39 H 2.671523 14.650909 11.616971 11.075276 13.164807 40 H 2.675272 13.314440 11.386585 10.303025 11.063819 41 H 4.599809 10.895456 8.955291 7.883940 8.943243 42 H 10.907912 4.578360 3.837988 4.515002 6.150703 43 H 10.714267 5.130622 2.775493 4.496805 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615637 2.225200 0.000000 39 H 8.328840 4.672843 2.454423 0.000000 40 H 6.535652 6.330958 4.959227 4.302660 0.000000 41 H 4.103680 4.794086 4.299278 4.958842 2.482748 42 H 2.689557 7.105186 8.497657 10.407612 8.902968 43 H 3.324281 6.077525 7.689593 9.801711 9.060965 41 42 43 41 H 0.000000 42 H 6.540904 0.000000 43 H 6.690897 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211674944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000052 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2545 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000332 -0.000000057 -0.000000097 2 9 -0.000000652 -0.000000072 0.000000314 3 9 -0.000000533 0.000000099 -0.000000061 4 8 -0.000000191 -0.000000019 -0.000000115 5 1 0.000000066 0.000000050 0.000000009 6 7 -0.000000517 0.000000398 -0.000000337 7 7 -0.000000662 0.000000399 -0.000000395 8 7 -0.000000377 0.000000304 -0.000000261 9 7 0.000000229 -0.000000130 0.000000031 10 7 0.000000961 -0.000000459 0.000000370 11 6 -0.000000624 0.000000511 -0.000000395 12 6 -0.000000369 0.000000327 -0.000000458 13 6 -0.000000219 0.000000263 -0.000000270 14 6 -0.000000137 0.000000184 -0.000000091 15 6 -0.000000370 0.000000175 0.000000083 16 6 -0.000000480 -0.000000020 0.000000084 17 6 -0.000000701 -0.000000185 0.000000160 18 6 -0.000000753 0.000000025 0.000000247 19 6 -0.000000574 0.000000044 0.000000312 20 6 -0.000000590 0.000000120 0.000000049 21 6 -0.000000107 0.000000018 -0.000000023 22 6 0.000000121 0.000000064 -0.000000026 23 6 0.000000498 -0.000000063 0.000000031 24 6 0.000000395 -0.000000135 0.000000046 25 6 0.000000560 -0.000000214 0.000000096 26 6 0.000000773 -0.000000267 0.000000075 27 6 0.000000896 -0.000000343 0.000000181 28 6 0.000000758 -0.000000317 0.000000246 29 6 0.000000538 -0.000000285 0.000000172 30 6 0.000000436 -0.000000213 0.000000187 31 6 0.000000897 -0.000000430 0.000000225 32 1 -0.000000832 0.000000486 -0.000000381 33 1 -0.000000192 0.000000377 -0.000000402 34 1 -0.000000342 0.000000019 0.000000087 35 1 -0.000000919 -0.000000079 0.000000356 36 1 -0.000000148 0.000000045 -0.000000035 37 1 0.000000665 -0.000000128 -0.000000019 38 1 0.000000867 -0.000000212 0.000000064 39 1 0.000001059 -0.000000354 0.000000152 40 1 0.000000457 -0.000000330 0.000000264 41 1 0.000000250 -0.000000205 0.000000178 42 1 -0.000000331 0.000000284 -0.000000277 43 1 -0.000000138 0.000000324 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001059 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000033 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= -5.46D-11 DEPred=-5.70D-12 R= 9.57D+00 Trust test= 9.57D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00073 0.00348 0.00448 0.00488 0.00888 Eigenvalues --- 0.01236 0.01506 0.01532 0.01705 0.01786 Eigenvalues --- 0.01820 0.01886 0.01963 0.02018 0.02061 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02267 Eigenvalues --- 0.02288 0.02297 0.02426 0.02481 0.02503 Eigenvalues --- 0.02567 0.03569 0.04644 0.04890 0.05330 Eigenvalues --- 0.05523 0.06187 0.06373 0.07276 0.07493 Eigenvalues --- 0.07950 0.08173 0.09472 0.12659 0.12977 Eigenvalues --- 0.15561 0.15661 0.15800 0.15978 0.15991 Eigenvalues --- 0.15997 0.16002 0.16009 0.16022 0.16122 Eigenvalues --- 0.16265 0.16745 0.19151 0.20714 0.22037 Eigenvalues --- 0.22671 0.22932 0.23243 0.23540 0.23717 Eigenvalues --- 0.23896 0.24459 0.24660 0.24836 0.24905 Eigenvalues --- 0.25058 0.25214 0.25365 0.25845 0.26070 Eigenvalues --- 0.27040 0.28425 0.32010 0.33435 0.34027 Eigenvalues --- 0.34369 0.34627 0.34949 0.35223 0.35317 Eigenvalues --- 0.35359 0.35380 0.35460 0.35545 0.35695 Eigenvalues --- 0.35864 0.35942 0.36371 0.36618 0.39378 Eigenvalues --- 0.40090 0.40514 0.40970 0.41793 0.42367 Eigenvalues --- 0.43317 0.43703 0.44540 0.45335 0.45502 Eigenvalues --- 0.46129 0.46537 0.46659 0.47032 0.48839 Eigenvalues --- 0.49279 0.50935 0.51518 0.52150 0.52209 Eigenvalues --- 0.53483 0.53755 0.54352 0.55859 0.56595 Eigenvalues --- 0.60031 0.65907 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.85127109D-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: 0.32232 0.67768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 0.00000 2.63791 R25 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 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D95 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 0.00000 -0.00000 3.13756 D98 -0.00269 -0.00000 -0.00000 0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.353370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184434 5.341901 7.723888 2 9 0 -0.328880 7.423296 1.449474 3 9 0 2.957714 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038505 5 1 0 1.768680 5.754291 5.013082 6 7 0 5.161029 6.085108 1.612893 7 7 0 4.922068 8.146531 2.519086 8 7 0 4.749611 7.189715 3.458747 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102151 9.172084 15.948276 11 6 0 5.165705 7.432955 1.435016 12 6 0 4.891460 5.970684 2.898518 13 6 0 4.419331 7.539638 4.816292 14 6 0 2.921004 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206824 7.407817 3.224553 17 6 0 0.446489 8.112700 2.301816 18 6 0 0.412212 9.511248 2.296263 19 6 0 1.251839 10.166431 3.164306 20 6 0 2.058523 9.501076 4.040548 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206130 7.113952 7.600575 23 6 0 1.742511 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090039 6.428871 12.153199 27 6 0 0.738499 6.903637 13.406872 28 6 0 0.555679 8.279164 13.604818 29 6 0 0.730468 9.168734 12.535511 30 6 0 1.081597 8.683770 11.286014 31 6 0 0.192909 8.772494 14.897273 32 1 0 5.360166 7.903627 0.480963 33 1 0 4.789285 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315451 10.020247 1.666425 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234937 5.361445 12.023380 39 1 0 0.606504 6.217300 14.236247 40 1 0 0.589274 10.232912 12.691110 41 1 0 1.219037 9.363425 10.452489 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002339 6.920856 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653013 5.640109 4.209812 4.814432 7 N 6.515408 5.407364 3.637296 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605647 11.591166 11.726143 11.608608 11 C 7.267076 5.494613 4.878269 4.608062 5.211550 12 C 5.568442 5.609078 5.006826 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046557 2.347239 3.638398 2.786632 2.499733 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069889 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817206 2.893050 2.394429 2.668880 22 C 1.776469 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535721 6.096085 4.904036 4.844940 25 C 3.995035 9.758846 7.092428 6.362737 6.280249 26 C 4.690203 10.843060 8.448977 7.315931 7.203949 27 C 6.068448 12.016186 9.458718 8.654644 8.534517 28 C 6.772422 12.217502 9.308615 9.142594 9.036829 29 C 6.317467 11.272488 8.099625 8.405829 8.326057 30 C 5.007302 10.016774 6.901886 7.021647 6.957269 31 C 8.197109 13.525380 10.549646 10.567138 10.454178 32 H 8.313102 5.790852 5.449041 5.625592 6.169158 33 H 5.003990 5.987929 5.602737 2.745732 3.467446 34 H 4.754579 2.555353 4.535471 2.434616 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428727 9.160992 7.703700 5.219985 5.078870 38 H 4.403131 10.885966 8.837958 7.163295 7.041554 39 H 6.757737 12.877536 10.486782 9.441646 9.307620 40 H 7.151212 11.623741 8.226443 9.034674 8.966669 41 H 4.954786 9.338866 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919470 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649812 12.061120 16 C 4.470206 3.853104 3.557212 5.578959 12.911978 17 C 5.178092 4.480977 4.550523 6.622340 13.698510 18 C 5.895481 4.717086 5.055089 6.863034 13.665909 19 C 5.860533 4.238736 4.602385 6.137008 12.893871 20 C 5.214201 3.514189 3.594835 5.044137 12.106640 21 C 5.782215 4.613425 3.778069 2.382246 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016730 1.344024 6.863079 25 C 10.307781 9.344275 8.378400 2.437870 5.391418 26 C 11.304388 10.509564 9.463871 3.719525 4.832095 27 C 12.622469 11.729916 10.730147 4.859848 3.508742 28 C 13.031861 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122137 4.213288 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834914 31 C 14.435339 13.265605 12.414049 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265191 4.195265 3.663706 5.786938 13.148942 35 H 6.743888 5.627562 6.072824 7.771354 14.308604 36 H 6.293371 4.773210 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679849 3.344098 7.715645 38 H 11.149714 10.568029 9.436548 4.079267 5.631481 39 H 13.420515 12.634788 11.587295 5.824593 3.487690 40 H 12.681961 11.251496 10.573835 4.850748 3.494646 41 H 10.218861 8.839239 8.130337 2.460146 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573023 11.841023 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621955 23 C 8.843725 7.199057 5.653476 4.745035 5.856762 24 C 9.040726 7.621862 5.697488 4.798784 5.769157 25 C 10.401988 9.046223 7.014428 6.164965 7.040204 26 C 11.510808 10.015481 8.133154 7.304278 8.256463 27 C 12.775198 11.337680 9.367555 8.561609 9.448971 28 C 13.041184 11.779343 9.628753 8.842432 9.595702 29 C 12.079124 10.973285 8.709075 7.932568 8.576557 30 C 10.737161 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000398 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718514 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917599 6.566552 5.691490 6.818110 38 H 11.482837 9.849083 8.174778 7.354095 8.401036 39 H 13.643153 12.122943 10.248012 9.452070 10.385115 40 H 12.469288 11.513915 9.161649 8.423485 8.942761 41 H 10.030838 9.058689 6.733111 5.941762 6.502280 42 H 3.737588 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498281 5.671920 6.091051 5.468892 4.288816 23 C 6.445248 7.635354 8.231590 7.773586 6.665358 24 C 6.550287 7.636253 8.001425 7.379629 6.304618 25 C 7.853033 8.849476 9.092332 8.412442 7.412321 26 C 8.982911 10.014948 10.349864 9.736310 8.728775 27 C 10.205545 11.174497 11.417169 10.761948 9.809036 28 C 10.437104 11.304755 11.376380 10.632531 9.758426 29 C 9.487975 10.291956 10.249917 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257688 7.356572 31 C 11.795879 12.615275 12.624552 11.862838 11.039920 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300654 8.494422 9.169353 8.782908 7.692918 38 H 9.033703 10.134094 10.607288 10.078262 9.029975 39 H 11.092119 12.085064 12.387536 11.772849 10.809432 40 H 9.898396 10.604392 10.421373 9.550048 8.804914 41 H 7.487830 8.282186 8.197368 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689841 34 H 3.878484 4.604066 6.256836 6.591449 7.960650 35 H 6.018263 7.072415 9.157790 8.893051 9.919549 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855482 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124246 43 H 2.775241 3.500331 5.244172 5.409440 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515989 13.763681 13.980689 12.974849 11.647484 33 H 9.546100 10.897212 11.455163 10.758735 9.388920 34 H 8.977052 10.256185 10.628417 9.791776 8.445412 35 H 11.173443 12.192710 12.096093 10.952445 9.811953 36 H 6.257394 7.325875 7.312099 6.215274 4.918276 37 H 2.893349 4.226969 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326706 9.474898 9.586129 8.565902 7.281286 43 H 7.730586 8.979886 9.340419 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014906 5.202390 3.817954 0.000000 35 H 13.299273 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802857 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003734 10.079381 38 H 4.580430 12.518290 9.275852 8.898400 11.461879 39 H 2.671523 14.650898 11.616958 11.075291 13.164833 40 H 2.675272 13.314453 11.386598 10.303006 11.063790 41 H 4.599810 10.895470 8.955306 7.883917 8.943209 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714268 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615631 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535659 6.330953 4.959227 4.302660 0.000000 41 H 4.103690 4.794081 4.299278 4.958842 2.482748 42 H 2.689559 7.105184 8.497631 10.407594 8.902992 43 H 3.324282 6.077522 7.689559 9.801687 9.060990 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211183089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000035 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2630 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2417 2237. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 3 cycles NFock= 3 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 0.000000322 -0.000000066 -0.000000071 2 9 -0.000000620 -0.000000044 0.000000357 3 9 -0.000000446 0.000000189 0.000000027 4 8 -0.000000030 0.000000111 -0.000000120 5 1 -0.000000097 0.000000016 0.000000000 6 7 -0.000000514 0.000000441 -0.000000429 7 7 -0.000000598 0.000000395 -0.000000342 8 7 -0.000000395 0.000000363 -0.000000330 9 7 0.000000185 -0.000000074 0.000000137 10 7 0.000000980 -0.000000476 0.000000312 11 6 -0.000000671 0.000000440 -0.000000364 12 6 -0.000000344 0.000000363 -0.000000393 13 6 -0.000000268 0.000000249 -0.000000313 14 6 -0.000000168 0.000000088 -0.000000182 15 6 -0.000000385 -0.000000006 0.000000049 16 6 -0.000000508 0.000000017 0.000000032 17 6 -0.000000609 0.000000041 0.000000233 18 6 -0.000000731 -0.000000033 0.000000319 19 6 -0.000000794 -0.000000143 0.000000103 20 6 -0.000000602 0.000000158 0.000000015 21 6 -0.000000053 0.000000051 -0.000000094 22 6 0.000000102 -0.000000061 0.000000065 23 6 0.000000493 -0.000000067 0.000000030 24 6 0.000000433 -0.000000144 0.000000015 25 6 0.000000550 -0.000000236 0.000000088 26 6 0.000000774 -0.000000238 0.000000022 27 6 0.000000897 -0.000000518 0.000000098 28 6 0.000000793 -0.000000384 0.000000140 29 6 0.000000589 -0.000000177 0.000000075 30 6 0.000000468 -0.000000286 0.000000105 31 6 0.000000793 -0.000000290 0.000000596 32 1 -0.000000832 0.000000484 -0.000000386 33 1 -0.000000189 0.000000333 -0.000000389 34 1 -0.000000337 0.000000010 0.000000094 35 1 -0.000000852 -0.000000111 0.000000408 36 1 -0.000000169 0.000000122 -0.000000005 37 1 0.000000670 -0.000000123 -0.000000030 38 1 0.000000824 -0.000000219 0.000000060 39 1 0.000001011 -0.000000369 0.000000202 40 1 0.000000478 -0.000000257 0.000000307 41 1 0.000000292 -0.000000178 0.000000180 42 1 -0.000000334 0.000000334 -0.000000275 43 1 -0.000000106 0.000000298 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001011 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000046 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= 4.37D-11 DEPred=-1.35D-11 R=-3.23D+00 Trust test=-3.23D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00056 0.00354 0.00475 0.00487 0.00901 Eigenvalues --- 0.01242 0.01501 0.01533 0.01707 0.01787 Eigenvalues --- 0.01822 0.01864 0.01985 0.02020 0.02050 Eigenvalues --- 0.02063 0.02064 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02229 Eigenvalues --- 0.02290 0.02299 0.02431 0.02481 0.02503 Eigenvalues --- 0.02571 0.03564 0.04656 0.04890 0.05348 Eigenvalues --- 0.05530 0.06193 0.06377 0.07295 0.07550 Eigenvalues --- 0.07963 0.08177 0.09488 0.12667 0.12982 Eigenvalues --- 0.15565 0.15678 0.15833 0.15980 0.15991 Eigenvalues --- 0.15996 0.16005 0.16009 0.16023 0.16122 Eigenvalues --- 0.16266 0.16748 0.19195 0.20755 0.22040 Eigenvalues --- 0.22664 0.22944 0.23272 0.23536 0.23717 Eigenvalues --- 0.23911 0.24458 0.24690 0.24851 0.24909 Eigenvalues --- 0.25058 0.25210 0.25370 0.25845 0.26072 Eigenvalues --- 0.27126 0.28433 0.32003 0.33467 0.34084 Eigenvalues --- 0.34379 0.34613 0.34956 0.35223 0.35325 Eigenvalues --- 0.35358 0.35374 0.35461 0.35545 0.35694 Eigenvalues --- 0.35872 0.35946 0.36398 0.36615 0.39437 Eigenvalues --- 0.39982 0.40613 0.40957 0.41780 0.42370 Eigenvalues --- 0.43251 0.43647 0.44600 0.45380 0.45609 Eigenvalues --- 0.46150 0.46543 0.46676 0.46997 0.48850 Eigenvalues --- 0.49344 0.50970 0.51570 0.52148 0.52388 Eigenvalues --- 0.53529 0.53771 0.54362 0.55882 0.56641 Eigenvalues --- 0.60065 0.66047 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.60091824D-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: 0.47760 0.52240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 0.00000 -0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 -0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 -0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 -0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 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0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.240553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184439 5.341901 7.723889 2 9 0 -0.328880 7.423285 1.449475 3 9 0 2.957706 10.173409 4.813208 4 8 0 2.719066 5.928616 5.038506 5 1 0 1.768686 5.754289 5.013084 6 7 0 5.161032 6.085114 1.612892 7 7 0 4.922065 8.146536 2.519085 8 7 0 4.749612 7.189720 3.458747 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102150 9.172085 15.948276 11 6 0 5.165705 7.432961 1.435015 12 6 0 4.891464 5.970690 2.898518 13 6 0 4.419331 7.539643 4.816292 14 6 0 2.921005 7.321133 5.138649 15 6 0 2.018440 8.108156 4.122805 16 6 0 1.206825 7.407812 3.224554 17 6 0 0.446487 8.112692 2.301817 18 6 0 0.412205 9.511239 2.296263 19 6 0 1.251830 10.166425 3.164305 20 6 0 2.058517 9.501074 4.040547 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206131 7.113952 7.600575 23 6 0 1.742515 5.489932 9.354479 24 6 0 1.633564 6.829452 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090015 6.428869 12.153194 27 6 0 0.738475 6.903636 13.406867 28 6 0 0.555680 8.279165 13.604818 29 6 0 0.730492 9.168737 12.535516 30 6 0 1.081621 8.683772 11.286019 31 6 0 0.192910 8.772495 14.897273 32 1 0 5.360163 7.903633 0.480962 33 1 0 4.789292 5.054072 3.461047 34 1 0 1.200436 6.325461 3.177423 35 1 0 -0.315460 10.020236 1.666425 36 1 0 2.582194 8.914536 6.607938 37 1 0 1.573574 4.608204 9.957103 38 1 0 1.234892 5.361441 12.023370 39 1 0 0.606462 6.217297 14.236237 40 1 0 0.589317 10.232917 12.691120 41 1 0 1.219078 9.363428 10.452498 42 1 0 4.679701 8.586980 4.956607 43 1 0 5.002341 6.920864 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072284 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800240 4.940157 4.257462 0.000000 5 H 2.773333 4.459220 4.580649 0.966570 0.000000 6 N 6.837890 5.653012 5.640109 4.209812 4.814432 7 N 6.515409 5.407364 3.637296 4.014954 4.678320 8 N 5.309048 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637743 4.768174 4.205248 4.224028 10 N 9.356246 14.605647 11.591164 11.726144 11.608609 11 C 7.267077 5.494612 4.878268 4.608062 5.211550 12 C 5.568443 5.609077 5.006826 3.049693 3.777559 13 C 4.275387 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046556 2.347239 3.638398 2.786632 2.499733 17 C 6.332190 1.342744 4.106077 4.174239 3.829001 18 C 7.069888 2.371879 3.640475 5.067218 4.830718 19 C 6.703402 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660180 4.206490 2.869203 2.955530 23 C 1.695887 8.397476 6.635871 4.446765 4.349515 24 C 2.561639 8.535719 6.096085 4.904037 4.844940 25 C 3.995035 9.758845 7.092428 6.362738 6.280249 26 C 4.690203 10.843049 8.448978 7.315931 7.203945 27 C 6.068449 12.016177 9.458719 8.654645 8.534514 28 C 6.772422 12.217501 9.308614 9.142594 9.036829 29 C 6.317467 11.272496 8.099622 8.405830 8.326061 30 C 5.007303 10.016783 6.901883 7.021648 6.957273 31 C 8.197110 13.525380 10.549645 10.567138 10.454179 32 H 8.313103 5.790852 5.449040 5.625592 6.169158 33 H 5.003991 5.987928 5.602737 2.745731 3.467446 34 H 4.754578 2.555353 4.535472 2.434616 2.004694 35 H 8.051657 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160991 7.703700 5.219985 5.078869 38 H 4.403131 10.885947 8.837961 7.163295 7.041547 39 H 6.757737 12.877521 10.486784 9.441647 9.307615 40 H 7.151212 11.623756 8.226439 9.034675 8.966675 41 H 4.954787 9.338884 5.956550 6.584771 6.550968 42 H 4.941125 6.224150 2.345760 3.304194 4.062184 43 H 3.919472 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043370 0.000000 10 N 15.579913 14.374897 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809078 14.334618 13 C 3.595489 2.428625 1.440299 4.686283 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502026 3.317292 2.956991 4.649812 12.061120 16 C 4.470206 3.853104 3.557212 5.578959 12.911978 17 C 5.178091 4.480977 4.550522 6.622339 13.698509 18 C 5.895481 4.717087 5.055089 6.863034 13.665908 19 C 5.860533 4.238736 4.602385 6.137008 12.893870 20 C 5.214201 3.514189 3.594835 5.044136 12.106639 21 C 5.782215 4.613425 3.778069 2.382247 9.932126 22 C 6.755908 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993103 6.833123 2.306966 7.774266 24 C 8.886527 8.038813 7.016731 1.344024 6.863080 25 C 10.307782 9.344276 8.378401 2.437870 5.391419 26 C 11.304393 10.509569 9.463876 3.719526 4.832095 27 C 12.622473 11.729920 10.730152 4.859848 3.508743 28 C 13.031861 11.915384 11.032621 5.061391 2.592652 29 C 12.183682 10.906102 10.122133 4.213287 3.512867 30 C 10.814990 9.586280 8.772260 2.828214 4.834915 31 C 14.435340 13.265605 12.414049 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597141 14.029082 34 H 4.265190 4.195265 3.663706 5.786938 13.148943 35 H 6.743888 5.627562 6.072824 7.771353 14.308603 36 H 6.293370 4.773210 4.194054 2.556602 9.721829 37 H 9.202009 8.891361 7.679849 3.344098 7.715647 38 H 11.149723 10.568039 9.436559 4.079269 5.631481 39 H 13.420522 12.634795 11.587303 5.824593 3.487690 40 H 12.681955 11.251488 10.573827 4.850747 3.494647 41 H 10.218854 8.839229 8.130328 2.460144 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573023 11.841023 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970115 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127846 4.378333 2.808004 19 C 5.077468 5.560734 4.434197 3.844459 2.396431 20 C 4.551977 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534203 3.582136 2.571974 3.621955 23 C 8.843726 7.199058 5.653477 4.745035 5.856761 24 C 9.040727 7.621863 5.697489 4.798785 5.769157 25 C 10.401989 9.046224 7.014429 6.164965 7.040204 26 C 11.510812 10.015486 8.133160 7.304279 8.256460 27 C 12.775202 11.337685 9.367560 8.561610 9.448968 28 C 13.041184 11.779343 9.628753 8.842432 9.595702 29 C 12.079120 10.973282 8.709070 7.932567 8.576558 30 C 10.737157 9.603431 7.369309 6.559747 7.247110 31 C 14.413724 13.186988 11.000398 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968979 5.268657 2.911253 2.193748 2.672818 37 H 9.669987 7.917600 6.566553 5.691490 6.818109 38 H 11.482846 9.849093 8.174790 7.354098 8.401031 39 H 13.643160 12.122950 10.248021 9.452072 10.385111 40 H 12.469281 11.513909 9.161640 8.423483 8.942764 41 H 10.030830 9.058681 6.733100 5.941760 6.502285 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498281 5.671920 6.091050 5.468892 4.288816 23 C 6.445247 7.635352 8.231588 7.773584 6.665357 24 C 6.550286 7.636251 8.001423 7.379628 6.304618 25 C 7.853032 8.849475 9.092331 8.412440 7.412320 26 C 8.982905 10.014939 10.349856 9.736305 8.728773 27 C 10.205540 11.174489 11.417161 10.761942 9.809034 28 C 10.437103 11.304754 11.376379 10.632530 9.758425 29 C 9.487980 10.291962 10.249923 9.438579 8.604568 30 C 8.162780 9.024712 9.052543 8.257692 7.356573 31 C 11.795879 12.615275 12.624551 11.862837 11.039919 32 H 5.002335 5.244372 5.510173 5.403606 5.111098 33 H 4.293028 5.436812 6.354680 6.223973 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300653 8.494420 9.169352 8.782907 7.692918 38 H 9.033692 10.134079 10.607274 10.078254 9.029971 39 H 11.092111 12.085052 12.387525 11.772841 10.809428 40 H 9.898404 10.604403 10.421384 9.550055 8.804916 41 H 7.487841 8.282200 8.197381 7.332369 6.468131 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033863 4.737234 3.023270 2.510415 1.401608 27 C 7.229516 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471046 5.545565 4.967574 3.758866 2.422688 30 C 5.105726 4.160692 3.790547 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665158 5.296369 6.648712 7.244080 8.689842 34 H 3.878484 4.604066 6.256835 6.591448 7.960650 35 H 6.018263 7.072415 9.157788 8.893049 9.919547 36 H 1.084855 2.090180 4.469503 3.876569 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220107 4.855483 2.719774 2.747603 2.166067 39 H 8.167305 6.884398 5.064705 4.657062 3.406995 40 H 6.949023 6.185117 5.912609 4.627199 3.407022 41 H 4.468337 3.764025 4.060001 2.665937 2.147173 42 H 2.705602 3.908827 6.128625 5.933266 7.124246 43 H 2.775241 3.500332 5.244174 5.409442 6.721840 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515993 13.763684 13.980689 12.974845 11.647480 33 H 9.546106 10.897217 11.455164 10.758732 9.388916 34 H 8.977046 10.256180 10.628417 9.791781 8.445418 35 H 11.173432 12.192701 12.096092 10.952452 9.811960 36 H 6.257396 7.325876 7.312099 6.215272 4.918274 37 H 2.893348 4.226969 5.274266 5.306360 4.314891 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326713 9.474904 9.586128 8.565895 7.281278 43 H 7.730595 8.979894 9.340419 8.529123 7.205092 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874031 4.162546 0.000000 34 H 12.014907 5.202390 3.817953 0.000000 35 H 13.299272 6.172360 7.344518 4.269943 0.000000 36 H 8.627974 6.802857 5.447695 4.514532 5.834169 37 H 6.607029 10.723589 7.262121 7.003733 10.079379 38 H 4.580430 12.518298 9.275862 8.898388 11.461862 39 H 2.671523 14.650904 11.616965 11.075282 13.164818 40 H 2.675272 13.314446 11.386592 10.303015 11.063803 41 H 4.599810 10.895463 8.955298 7.883928 8.943225 42 H 10.907913 4.578360 3.837988 4.515003 6.150704 43 H 10.714268 5.130623 2.775492 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615634 2.225203 0.000000 39 H 8.328839 4.672843 2.454423 0.000000 40 H 6.535655 6.330956 4.959227 4.302660 0.000000 41 H 4.103685 4.794084 4.299278 4.958843 2.482748 42 H 2.689558 7.105185 8.497644 10.407604 8.902980 43 H 3.324281 6.077523 7.689577 9.801699 9.060977 41 42 43 41 H 0.000000 42 H 6.540918 0.000000 43 H 6.690912 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158152 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211067009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2680 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2840 1271. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000000003 -0.000000039 2 9 -0.000000698 -0.000000114 0.000000267 3 9 -0.000000544 0.000000098 -0.000000057 4 8 -0.000000097 0.000000102 -0.000000116 5 1 -0.000000046 0.000000016 -0.000000005 6 7 -0.000000521 0.000000440 -0.000000397 7 7 -0.000000601 0.000000401 -0.000000330 8 7 -0.000000395 0.000000325 -0.000000312 9 7 0.000000225 -0.000000098 0.000000023 10 7 0.000000974 -0.000000469 0.000000332 11 6 -0.000000662 0.000000422 -0.000000391 12 6 -0.000000340 0.000000373 -0.000000411 13 6 -0.000000251 0.000000297 -0.000000265 14 6 -0.000000210 0.000000129 -0.000000082 15 6 -0.000000386 0.000000121 0.000000044 16 6 -0.000000393 -0.000000011 0.000000171 17 6 -0.000000650 -0.000000082 0.000000209 18 6 -0.000000775 -0.000000010 0.000000246 19 6 -0.000000651 0.000000107 0.000000247 20 6 -0.000000508 0.000000034 0.000000094 21 6 -0.000000092 0.000000049 -0.000000005 22 6 0.000000148 0.000000009 -0.000000066 23 6 0.000000510 -0.000000108 -0.000000020 24 6 0.000000427 -0.000000140 0.000000048 25 6 0.000000542 -0.000000194 0.000000110 26 6 0.000000766 -0.000000241 0.000000095 27 6 0.000000869 -0.000000280 0.000000174 28 6 0.000000765 -0.000000331 0.000000226 29 6 0.000000544 -0.000000321 0.000000247 30 6 0.000000434 -0.000000234 0.000000188 31 6 0.000000904 -0.000000445 0.000000202 32 1 -0.000000831 0.000000488 -0.000000387 33 1 -0.000000189 0.000000358 -0.000000401 34 1 -0.000000348 0.000000007 0.000000079 35 1 -0.000000908 -0.000000075 0.000000353 36 1 -0.000000161 0.000000019 -0.000000024 37 1 0.000000663 -0.000000128 -0.000000021 38 1 0.000000859 -0.000000227 0.000000060 39 1 0.000001056 -0.000000349 0.000000149 40 1 0.000000459 -0.000000330 0.000000265 41 1 0.000000260 -0.000000193 0.000000171 42 1 -0.000000341 0.000000277 -0.000000290 43 1 -0.000000114 0.000000313 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001056 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 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= -5.23D-11 DEPred=-9.24D-12 R= 5.66D+00 Trust test= 5.66D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00064 0.00366 0.00447 0.00489 0.00876 Eigenvalues --- 0.01228 0.01504 0.01533 0.01703 0.01787 Eigenvalues --- 0.01818 0.01888 0.01938 0.02018 0.02059 Eigenvalues --- 0.02064 0.02074 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02275 Eigenvalues --- 0.02289 0.02297 0.02429 0.02481 0.02503 Eigenvalues --- 0.02565 0.03574 0.04648 0.04891 0.05336 Eigenvalues --- 0.05521 0.06184 0.06375 0.07284 0.07504 Eigenvalues --- 0.07957 0.08173 0.09461 0.12646 0.12993 Eigenvalues --- 0.15562 0.15656 0.15775 0.15978 0.15988 Eigenvalues --- 0.15998 0.16003 0.16010 0.16021 0.16121 Eigenvalues --- 0.16264 0.16781 0.19168 0.20679 0.22033 Eigenvalues --- 0.22678 0.22919 0.23223 0.23532 0.23715 Eigenvalues --- 0.23890 0.24462 0.24658 0.24830 0.24903 Eigenvalues --- 0.25058 0.25214 0.25372 0.25845 0.26076 Eigenvalues --- 0.26989 0.28436 0.32002 0.33426 0.33969 Eigenvalues --- 0.34359 0.34614 0.34952 0.35223 0.35321 Eigenvalues --- 0.35357 0.35376 0.35460 0.35546 0.35692 Eigenvalues --- 0.35868 0.35945 0.36360 0.36632 0.39293 Eigenvalues --- 0.40088 0.40491 0.40984 0.41786 0.42368 Eigenvalues --- 0.43316 0.43719 0.44511 0.45330 0.45517 Eigenvalues --- 0.46128 0.46536 0.46653 0.47033 0.48837 Eigenvalues --- 0.49249 0.50961 0.51501 0.52152 0.52171 Eigenvalues --- 0.53370 0.53750 0.54360 0.55891 0.56576 Eigenvalues --- 0.60012 0.65805 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.41393137D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67826 0.32174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 -0.00000 0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 -0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 -0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 -0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 -0.00000 0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 -0.00000 0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00623 D95 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D98 -0.00269 -0.00000 -0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 -0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.447751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184438 5.341901 7.723888 2 9 0 -0.328880 7.423288 1.449474 3 9 0 2.957708 10.173409 4.813209 4 8 0 2.719064 5.928616 5.038505 5 1 0 1.768684 5.754290 5.013083 6 7 0 5.161031 6.085112 1.612893 7 7 0 4.922066 8.146534 2.519086 8 7 0 4.749612 7.189719 3.458747 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102150 9.172085 15.948276 11 6 0 5.165705 7.432959 1.435016 12 6 0 4.891462 5.970688 2.898518 13 6 0 4.419331 7.539641 4.816292 14 6 0 2.921004 7.321133 5.138649 15 6 0 2.018441 8.108157 4.122804 16 6 0 1.206825 7.407813 3.224553 17 6 0 0.446487 8.112695 2.301816 18 6 0 0.412207 9.511242 2.296263 19 6 0 1.251833 10.166427 3.164305 20 6 0 2.058519 9.501075 4.040547 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206131 7.113952 7.600575 23 6 0 1.742513 5.489932 9.354478 24 6 0 1.633564 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090022 6.428869 12.153195 27 6 0 0.738483 6.903636 13.406869 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730484 9.168736 12.535514 30 6 0 1.081613 8.683771 11.286018 31 6 0 0.192910 8.772495 14.897273 32 1 0 5.360164 7.903631 0.480963 33 1 0 4.789290 5.054070 3.461047 34 1 0 1.200434 6.325463 3.177422 35 1 0 -0.315457 10.020239 1.666425 36 1 0 2.582195 8.914535 6.607938 37 1 0 1.573571 4.608204 9.957103 38 1 0 1.234906 5.361442 12.023373 39 1 0 0.606476 6.217298 14.236240 40 1 0 0.589303 10.232915 12.691117 41 1 0 1.219065 9.363427 10.452495 42 1 0 4.679702 8.586978 4.956607 43 1 0 5.002340 6.920861 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072284 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800240 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837890 5.653012 5.640109 4.209812 4.814432 7 N 6.515409 5.407364 3.637296 4.014954 4.678320 8 N 5.309047 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637743 4.768174 4.205248 4.224028 10 N 9.356246 14.605648 11.591165 11.726143 11.608608 11 C 7.267076 5.494613 4.878269 4.608062 5.211550 12 C 5.568443 5.609078 5.006826 3.049693 3.777559 13 C 4.275386 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347239 3.638398 2.786632 2.499733 17 C 6.332190 1.342744 4.106077 4.174239 3.829001 18 C 7.069889 2.371879 3.640475 5.067218 4.830718 19 C 6.703402 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397477 6.635871 4.446765 4.349515 24 C 2.561639 8.535720 6.096085 4.904037 4.844940 25 C 3.995035 9.758845 7.092428 6.362737 6.280249 26 C 4.690203 10.843053 8.448978 7.315931 7.203946 27 C 6.068448 12.016180 9.458719 8.654645 8.534515 28 C 6.772422 12.217502 9.308614 9.142594 9.036829 29 C 6.317467 11.272494 8.099623 8.405830 8.326060 30 C 5.007303 10.016780 6.901884 7.021648 6.957272 31 C 8.197110 13.525381 10.549646 10.567138 10.454178 32 H 8.313102 5.790852 5.449041 5.625592 6.169158 33 H 5.003990 5.987928 5.602737 2.745731 3.467446 34 H 4.754578 2.555353 4.535472 2.434616 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160991 7.703699 5.219985 5.078869 38 H 4.403131 10.885953 8.837960 7.163295 7.041549 39 H 6.757737 12.877526 10.486783 9.441646 9.307617 40 H 7.151212 11.623751 8.226440 9.034674 8.966673 41 H 4.954786 9.338879 5.956551 6.584771 6.550966 42 H 4.941125 6.224150 2.345760 3.304194 4.062184 43 H 3.919471 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956991 4.649812 12.061120 16 C 4.470206 3.853105 3.557212 5.578959 12.911978 17 C 5.178092 4.480977 4.550523 6.622340 13.698510 18 C 5.895481 4.717087 5.055089 6.863034 13.665909 19 C 5.860533 4.238736 4.602385 6.137008 12.893871 20 C 5.214201 3.514189 3.594835 5.044136 12.106640 21 C 5.782215 4.613425 3.778069 2.382247 9.932126 22 C 6.755908 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993102 6.833123 2.306966 7.774265 24 C 8.886527 8.038813 7.016730 1.344024 6.863080 25 C 10.307781 9.344275 8.378400 2.437870 5.391419 26 C 11.304391 10.509567 9.463874 3.719526 4.832095 27 C 12.622471 11.729918 10.730150 4.859848 3.508743 28 C 13.031861 11.915384 11.032620 5.061391 2.592652 29 C 12.183684 10.906104 10.122134 4.213287 3.512867 30 C 10.814991 9.586282 8.772261 2.828214 4.834915 31 C 14.435340 13.265605 12.414049 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265190 4.195265 3.663706 5.786938 13.148943 35 H 6.743888 5.627562 6.072824 7.771353 14.308604 36 H 6.293370 4.773210 4.194054 2.556602 9.721829 37 H 9.202009 8.891361 7.679849 3.344098 7.715646 38 H 11.149720 10.568035 9.436555 4.079268 5.631481 39 H 13.420519 12.634792 11.587301 5.824593 3.487690 40 H 12.681957 11.251491 10.573829 4.850747 3.494647 41 H 10.218856 8.839232 8.130331 2.460145 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573023 11.841023 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396431 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621955 23 C 8.843726 7.199057 5.653477 4.745035 5.856761 24 C 9.040727 7.621862 5.697489 4.798784 5.769157 25 C 10.401989 9.046223 7.014428 6.164965 7.040204 26 C 11.510811 10.015484 8.133158 7.304279 8.256461 27 C 12.775200 11.337683 9.367558 8.561610 9.448969 28 C 13.041184 11.779343 9.628753 8.842432 9.595702 29 C 12.079121 10.973283 8.709072 7.932568 8.576558 30 C 10.737158 9.603432 7.369311 6.559747 7.247110 31 C 14.413724 13.186987 11.000398 10.236196 10.948200 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968979 5.268657 2.911254 2.193748 2.672818 37 H 9.669986 7.917599 6.566552 5.691490 6.818109 38 H 11.482843 9.849089 8.174786 7.354097 8.401033 39 H 13.643157 12.122948 10.248018 9.452071 10.385113 40 H 12.469283 11.513911 9.161643 8.423484 8.942763 41 H 10.030833 9.058683 6.733103 5.941761 6.502283 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498281 5.671920 6.091050 5.468892 4.288816 23 C 6.445247 7.635353 8.231589 7.773585 6.665357 24 C 6.550287 7.636252 8.001424 7.379629 6.304618 25 C 7.853033 8.849475 9.092331 8.412441 7.412320 26 C 8.982907 10.014942 10.349859 9.736307 8.728774 27 C 10.205542 11.174492 11.417164 10.761944 9.809035 28 C 10.437104 11.304755 11.376380 10.632530 9.758425 29 C 9.487979 10.291960 10.249921 9.438578 8.604568 30 C 8.162778 9.024710 9.052541 8.257691 7.356573 31 C 11.795879 12.615275 12.624552 11.862837 11.039920 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300653 8.494421 9.169352 8.782907 7.692918 38 H 9.033696 10.134084 10.607278 10.078257 9.029973 39 H 11.092114 12.085056 12.387529 11.772844 10.809430 40 H 9.898402 10.604400 10.421380 9.550053 8.804916 41 H 7.487838 8.282196 8.197377 7.332366 6.468130 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023270 2.510415 1.401608 27 C 7.229516 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471046 5.545565 4.967574 3.758866 2.422688 30 C 5.105726 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665158 5.296368 6.648711 7.244079 8.689841 34 H 3.878484 4.604066 6.256835 6.591449 7.960650 35 H 6.018263 7.072415 9.157789 8.893050 9.919548 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497445 1.081268 2.233102 2.940481 38 H 6.220106 4.855483 2.719775 2.747603 2.166067 39 H 8.167304 6.884398 5.064705 4.657061 3.406995 40 H 6.949024 6.185118 5.912609 4.627199 3.407022 41 H 4.468338 3.764025 4.060000 2.665937 2.147173 42 H 2.705602 3.908827 6.128625 5.933265 7.124246 43 H 2.775241 3.500331 5.244173 5.409441 6.721840 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515991 13.763683 13.980689 12.974846 11.647481 33 H 9.546104 10.897215 11.455164 10.758733 9.388917 34 H 8.977048 10.256182 10.628417 9.791779 8.445416 35 H 11.173436 12.192704 12.096093 10.952450 9.811958 36 H 6.257395 7.325875 7.312099 6.215272 4.918275 37 H 2.893348 4.226968 5.274265 5.306359 4.314890 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326711 9.474902 9.586128 8.565897 7.281281 43 H 7.730592 8.979891 9.340419 8.529125 7.205095 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874031 4.162546 0.000000 34 H 12.014907 5.202390 3.817953 0.000000 35 H 13.299273 6.172360 7.344518 4.269943 0.000000 36 H 8.627974 6.802857 5.447695 4.514532 5.834169 37 H 6.607028 10.723589 7.262120 7.003733 10.079380 38 H 4.580430 12.518295 9.275859 8.898392 11.461867 39 H 2.671523 14.650902 11.616963 11.075285 13.164824 40 H 2.675272 13.314449 11.386594 10.303012 11.063800 41 H 4.599810 10.895465 8.955301 7.883924 8.943221 42 H 10.907913 4.578360 3.837987 4.515003 6.150704 43 H 10.714268 5.130623 2.775492 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615633 2.225204 0.000000 39 H 8.328838 4.672844 2.454423 0.000000 40 H 6.535657 6.330955 4.959227 4.302660 0.000000 41 H 4.103687 4.794083 4.299278 4.958843 2.482748 42 H 2.689558 7.105184 8.497640 10.407600 8.902983 43 H 3.324281 6.077523 7.689571 9.801695 9.060981 41 42 43 41 H 0.000000 42 H 6.540922 0.000000 43 H 6.690917 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211029237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2156 1855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3208 998. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000319 -0.000000016 -0.000000082 2 9 -0.000000654 -0.000000074 0.000000319 3 9 -0.000000491 0.000000147 -0.000000013 4 8 -0.000000083 0.000000110 -0.000000114 5 1 -0.000000055 0.000000016 -0.000000003 6 7 -0.000000514 0.000000427 -0.000000423 7 7 -0.000000602 0.000000370 -0.000000324 8 7 -0.000000390 0.000000350 -0.000000345 9 7 0.000000231 -0.000000075 -0.000000006 10 7 0.000000976 -0.000000472 0.000000324 11 6 -0.000000668 0.000000459 -0.000000374 12 6 -0.000000349 0.000000378 -0.000000368 13 6 -0.000000252 0.000000275 -0.000000284 14 6 -0.000000196 0.000000130 -0.000000086 15 6 -0.000000405 0.000000038 0.000000027 16 6 -0.000000450 0.000000027 0.000000103 17 6 -0.000000613 -0.000000024 0.000000236 18 6 -0.000000761 -0.000000062 0.000000273 19 6 -0.000000732 0.000000035 0.000000163 20 6 -0.000000547 0.000000052 0.000000066 21 6 -0.000000083 0.000000044 -0.000000032 22 6 0.000000133 0.000000006 -0.000000022 23 6 0.000000509 -0.000000138 -0.000000016 24 6 0.000000423 -0.000000104 0.000000043 25 6 0.000000543 -0.000000195 0.000000115 26 6 0.000000753 -0.000000256 0.000000142 27 6 0.000000862 -0.000000249 0.000000180 28 6 0.000000762 -0.000000337 0.000000242 29 6 0.000000540 -0.000000332 0.000000280 30 6 0.000000435 -0.000000196 0.000000185 31 6 0.000000909 -0.000000450 0.000000184 32 1 -0.000000830 0.000000485 -0.000000392 33 1 -0.000000188 0.000000345 -0.000000399 34 1 -0.000000344 0.000000022 0.000000086 35 1 -0.000000878 -0.000000090 0.000000385 36 1 -0.000000163 0.000000036 -0.000000018 37 1 0.000000659 -0.000000163 0.000000005 38 1 0.000000853 -0.000000245 0.000000047 39 1 0.000001048 -0.000000349 0.000000137 40 1 0.000000471 -0.000000330 0.000000261 41 1 0.000000273 -0.000000191 0.000000161 42 1 -0.000000339 0.000000287 -0.000000286 43 1 -0.000000113 0.000000312 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001048 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000013 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 5.87D-11 DEPred=-1.45D-12 R=-4.05D+01 Trust test=-4.05D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00066 0.00345 0.00450 0.00487 0.00895 Eigenvalues --- 0.01237 0.01506 0.01532 0.01705 0.01787 Eigenvalues --- 0.01821 0.01881 0.01978 0.02020 0.02061 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02253 Eigenvalues --- 0.02289 0.02298 0.02428 0.02481 0.02504 Eigenvalues --- 0.02569 0.03567 0.04649 0.04891 0.05339 Eigenvalues --- 0.05524 0.06157 0.06374 0.07262 0.07518 Eigenvalues --- 0.07949 0.08178 0.09476 0.12671 0.12980 Eigenvalues --- 0.15561 0.15674 0.15821 0.15980 0.15989 Eigenvalues --- 0.15997 0.16003 0.16009 0.16023 0.16123 Eigenvalues --- 0.16262 0.16751 0.19160 0.20693 0.22039 Eigenvalues --- 0.22670 0.22942 0.23250 0.23530 0.23708 Eigenvalues --- 0.23899 0.24460 0.24670 0.24839 0.24908 Eigenvalues --- 0.25058 0.25212 0.25374 0.25845 0.26067 Eigenvalues --- 0.27048 0.28418 0.31995 0.33432 0.34068 Eigenvalues --- 0.34367 0.34615 0.34949 0.35222 0.35318 Eigenvalues --- 0.35359 0.35380 0.35459 0.35546 0.35702 Eigenvalues --- 0.35866 0.35940 0.36389 0.36618 0.39311 Eigenvalues --- 0.39976 0.40585 0.40997 0.41808 0.42367 Eigenvalues --- 0.43279 0.43680 0.44568 0.45340 0.45509 Eigenvalues --- 0.46119 0.46539 0.46666 0.47019 0.48843 Eigenvalues --- 0.49246 0.50963 0.51535 0.52111 0.52155 Eigenvalues --- 0.53494 0.53785 0.54370 0.55899 0.56618 Eigenvalues --- 0.60051 0.65982 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.05235055D-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= 6.62841805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 -0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 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0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 -0.00000 0.00000 -0.00000 -0.00000 3.12941 D5 -2.89982 0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.01624 D45 0.10893 0.00000 0.00000 -0.00000 -0.00000 0.10893 D46 -3.01886 0.00000 0.00000 -0.00000 -0.00000 -3.01886 D47 -1.94750 0.00000 0.00000 -0.00000 -0.00000 -1.94750 D48 1.20789 0.00000 0.00000 -0.00000 -0.00000 1.20789 D49 2.23457 0.00000 0.00000 -0.00000 -0.00000 2.23457 D50 -0.89322 0.00000 0.00000 -0.00000 -0.00000 -0.89322 D51 -3.10489 -0.00000 0.00000 0.00000 0.00000 -3.10488 D52 -0.03761 -0.00000 0.00000 0.00000 0.00000 -0.03761 D53 -0.02426 -0.00000 0.00000 -0.00000 -0.00000 -0.02426 D54 3.04301 -0.00000 0.00000 -0.00000 -0.00000 3.04301 D55 0.06305 0.00000 0.00000 0.00000 0.00000 0.06305 D56 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D57 -3.01657 0.00000 0.00000 0.00000 0.00000 -3.01657 D58 0.07856 0.00000 0.00000 0.00000 0.00000 0.07856 D59 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D60 -0.06450 -0.00000 0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D62 -3.13456 -0.00000 0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D79 -3.05869 0.00000 0.00000 0.00000 0.00000 -3.05868 D80 0.08219 0.00000 0.00000 0.00000 0.00000 0.08219 D81 0.09579 0.00000 0.00000 0.00000 0.00000 0.09579 D82 -3.04653 0.00000 0.00000 0.00000 0.00000 -3.04652 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00371 D86 -3.13015 0.00000 0.00000 0.00000 0.00000 -3.13015 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13264 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.716809D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184437 5.341901 7.723888 2 9 0 -0.328880 7.423290 1.449475 3 9 0 2.957710 10.173409 4.813209 4 8 0 2.719063 5.928616 5.038505 5 1 0 1.768684 5.754290 5.013083 6 7 0 5.161031 6.085111 1.612892 7 7 0 4.922066 8.146533 2.519086 8 7 0 4.749612 7.189718 3.458747 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102151 9.172085 15.948276 11 6 0 5.165705 7.432958 1.435016 12 6 0 4.891462 5.970687 2.898518 13 6 0 4.419331 7.539640 4.816292 14 6 0 2.921005 7.321133 5.138649 15 6 0 2.018441 8.108157 4.122805 16 6 0 1.206825 7.407814 3.224554 17 6 0 0.446488 8.112696 2.301817 18 6 0 0.412208 9.511244 2.296263 19 6 0 1.251834 10.166428 3.164306 20 6 0 2.058520 9.501075 4.040548 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206131 7.113952 7.600575 23 6 0 1.742513 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090026 6.428870 12.153196 27 6 0 0.738487 6.903637 13.406870 28 6 0 0.555679 8.279164 13.604818 29 6 0 0.730480 9.168735 12.535513 30 6 0 1.081609 8.683771 11.286017 31 6 0 0.192909 8.772495 14.897273 32 1 0 5.360164 7.903630 0.480963 33 1 0 4.789289 5.054069 3.461046 34 1 0 1.200434 6.325464 3.177422 35 1 0 -0.315456 10.020241 1.666426 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573570 4.608204 9.957103 38 1 0 1.234914 5.361443 12.023375 39 1 0 0.606483 6.217299 14.236241 40 1 0 0.589296 10.232915 12.691115 41 1 0 1.219058 9.363426 10.452493 42 1 0 4.679703 8.586977 4.956607 43 1 0 5.002340 6.920860 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072284 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800240 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837890 5.653013 5.640109 4.209812 4.814432 7 N 6.515409 5.407364 3.637296 4.014954 4.678320 8 N 5.309047 5.466517 3.734688 2.865160 3.655454 9 N 2.602349 7.637743 4.768174 4.205248 4.224028 10 N 9.356246 14.605647 11.591165 11.726143 11.608608 11 C 7.267076 5.494613 4.878268 4.608062 5.211549 12 C 5.568443 5.609078 5.006826 3.049693 3.777560 13 C 4.275386 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347239 3.638398 2.786632 2.499733 17 C 6.332190 1.342744 4.106077 4.174239 3.829001 18 C 7.069888 2.371879 3.640475 5.067218 4.830718 19 C 6.703402 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817206 2.893050 2.394429 2.668880 22 C 1.776469 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397477 6.635871 4.446765 4.349515 24 C 2.561639 8.535719 6.096085 4.904037 4.844940 25 C 3.995035 9.758845 7.092428 6.362737 6.280249 26 C 4.690203 10.843054 8.448978 7.315931 7.203947 27 C 6.068448 12.016181 9.458719 8.654645 8.534516 28 C 6.772422 12.217501 9.308614 9.142594 9.036829 29 C 6.317467 11.272492 8.099624 8.405830 8.326059 30 C 5.007303 10.016778 6.901885 7.021648 6.957271 31 C 8.197110 13.525380 10.549646 10.567138 10.454178 32 H 8.313102 5.790852 5.449041 5.625592 6.169158 33 H 5.003991 5.987928 5.602737 2.745732 3.467446 34 H 4.754578 2.555353 4.535472 2.434616 2.004694 35 H 8.051657 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160991 7.703699 5.219985 5.078869 38 H 4.403131 10.885956 8.837960 7.163295 7.041551 39 H 6.757737 12.877528 10.486783 9.441647 9.307617 40 H 7.151212 11.623748 8.226441 9.034674 8.966672 41 H 4.954786 9.338875 5.956552 6.584771 6.550965 42 H 4.941125 6.224150 2.345760 3.304194 4.062184 43 H 3.919471 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956991 4.649812 12.061120 16 C 4.470206 3.853104 3.557212 5.578959 12.911978 17 C 5.178092 4.480977 4.550523 6.622339 13.698509 18 C 5.895481 4.717086 5.055089 6.863034 13.665908 19 C 5.860533 4.238736 4.602385 6.137008 12.893870 20 C 5.214201 3.514189 3.594835 5.044136 12.106639 21 C 5.782215 4.613425 3.778069 2.382247 9.932126 22 C 6.755908 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993102 6.833123 2.306966 7.774265 24 C 8.886527 8.038813 7.016730 1.344024 6.863079 25 C 10.307781 9.344275 8.378401 2.437870 5.391419 26 C 11.304391 10.509566 9.463874 3.719526 4.832095 27 C 12.622471 11.729918 10.730150 4.859848 3.508742 28 C 13.031861 11.915384 11.032621 5.061392 2.592652 29 C 12.183684 10.906105 10.122135 4.213287 3.512867 30 C 10.814991 9.586283 8.772262 2.828215 4.834915 31 C 14.435340 13.265605 12.414049 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029082 34 H 4.265190 4.195265 3.663706 5.786938 13.148942 35 H 6.743888 5.627562 6.072824 7.771353 14.308603 36 H 6.293370 4.773210 4.194054 2.556602 9.721829 37 H 9.202009 8.891361 7.679849 3.344098 7.715646 38 H 11.149719 10.568034 9.436554 4.079268 5.631481 39 H 13.420519 12.634791 11.587300 5.824593 3.487690 40 H 12.681958 11.251492 10.573831 4.850748 3.494646 41 H 10.218857 8.839234 8.130333 2.460145 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573023 11.841023 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127846 4.378333 2.808004 19 C 5.077468 5.560735 4.434198 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621955 23 C 8.843726 7.199057 5.653477 4.745035 5.856761 24 C 9.040727 7.621862 5.697489 4.798784 5.769157 25 C 10.401989 9.046223 7.014428 6.164965 7.040204 26 C 11.510810 10.015484 8.133157 7.304279 8.256461 27 C 12.775200 11.337683 9.367558 8.561609 9.448969 28 C 13.041184 11.779343 9.628753 8.842432 9.595701 29 C 12.079122 10.973284 8.709073 7.932568 8.576557 30 C 10.737159 9.603433 7.369312 6.559747 7.247109 31 C 14.413724 13.186988 11.000398 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065535 6.710360 6.204293 5.460421 3.890622 36 H 5.968979 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917600 6.566552 5.691490 6.818109 38 H 11.482842 9.849088 8.174785 7.354097 8.401034 39 H 13.643157 12.122947 10.248017 9.452071 10.385113 40 H 12.469284 11.513912 9.161645 8.423484 8.942762 41 H 10.030834 9.058685 6.733106 5.941761 6.502282 42 H 3.737588 3.335497 1.088299 2.174516 2.829631 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498281 5.671920 6.091050 5.468892 4.288816 23 C 6.445247 7.635352 8.231589 7.773585 6.665357 24 C 6.550287 7.636252 8.001424 7.379628 6.304618 25 C 7.853032 8.849475 9.092331 8.412441 7.412320 26 C 8.982908 10.014943 10.349860 9.736307 8.728774 27 C 10.205542 11.174493 11.417164 10.761945 9.809035 28 C 10.437103 11.304754 11.376379 10.632530 9.758425 29 C 9.487977 10.291959 10.249919 9.438577 8.604567 30 C 8.162777 9.024708 9.052540 8.257690 7.356573 31 C 11.795879 12.615275 12.624551 11.862837 11.039919 32 H 5.002335 5.244372 5.510173 5.403606 5.111098 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300653 8.494420 9.169352 8.782907 7.692918 38 H 9.033697 10.134086 10.607280 10.078258 9.029973 39 H 11.092115 12.085058 12.387530 11.772844 10.809430 40 H 9.898400 10.604397 10.421378 9.550051 8.804915 41 H 7.487836 8.282193 8.197374 7.332364 6.468129 42 H 4.056022 5.019259 5.113043 4.178193 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545565 4.967574 3.758866 2.422688 30 C 5.105727 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665158 5.296369 6.648711 7.244079 8.689842 34 H 3.878484 4.604066 6.256835 6.591449 7.960650 35 H 6.018263 7.072415 9.157789 8.893050 9.919547 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220105 4.855482 2.719775 2.747603 2.166067 39 H 8.167304 6.884398 5.064705 4.657061 3.406995 40 H 6.949024 6.185118 5.912609 4.627199 3.407022 41 H 4.468339 3.764025 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128625 5.933265 7.124246 43 H 2.775241 3.500331 5.244173 5.409441 6.721840 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515991 13.763682 13.980689 12.974847 11.647482 33 H 9.546103 10.897215 11.455164 10.758734 9.388918 34 H 8.977049 10.256182 10.628416 9.791778 8.445415 35 H 11.173437 12.192705 12.096092 10.952448 9.811956 36 H 6.257395 7.325875 7.312099 6.215273 4.918275 37 H 2.893348 4.226969 5.274265 5.306359 4.314890 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326710 9.474901 9.586129 8.565899 7.281282 43 H 7.730591 8.979890 9.340419 8.529126 7.205096 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874031 4.162546 0.000000 34 H 12.014906 5.202390 3.817954 0.000000 35 H 13.299272 6.172360 7.344519 4.269943 0.000000 36 H 8.627974 6.802857 5.447695 4.514532 5.834168 37 H 6.607028 10.723589 7.262120 7.003733 10.079379 38 H 4.580430 12.518294 9.275858 8.898394 11.461869 39 H 2.671523 14.650901 11.616962 11.075286 13.164825 40 H 2.675272 13.314450 11.386595 10.303010 11.063796 41 H 4.599810 10.895466 8.955302 7.883922 8.943217 42 H 10.907913 4.578360 3.837987 4.515003 6.150704 43 H 10.714268 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615632 2.225205 0.000000 39 H 8.328838 4.672844 2.454423 0.000000 40 H 6.535658 6.330954 4.959227 4.302660 0.000000 41 H 4.103688 4.794082 4.299278 4.958842 2.482748 42 H 2.689558 7.105185 8.497638 10.407599 8.902986 43 H 3.324281 6.077523 7.689569 9.801693 9.060984 41 42 43 41 H 0.000000 42 H 6.540925 0.000000 43 H 6.690920 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211224021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2174 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2535 1385. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 2 cycles NFock= 2 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 0.000000369 -0.000000052 -0.000000261 2 9 -0.000000600 -0.000000007 0.000000389 3 9 -0.000000550 0.000000084 -0.000000081 4 8 -0.000000025 0.000000119 -0.000000130 5 1 -0.000000106 0.000000012 0.000000012 6 7 -0.000000516 0.000000425 -0.000000444 7 7 -0.000000606 0.000000355 -0.000000331 8 7 -0.000000384 0.000000365 -0.000000371 9 7 0.000000223 0.000000107 -0.000000014 10 7 0.000000967 -0.000000459 0.000000357 11 6 -0.000000669 0.000000486 -0.000000361 12 6 -0.000000349 0.000000388 -0.000000348 13 6 -0.000000265 0.000000267 -0.000000328 14 6 -0.000000142 0.000000091 -0.000000189 15 6 -0.000000480 0.000000193 -0.000000056 16 6 -0.000000508 0.000000010 0.000000047 17 6 -0.000000580 0.000000097 0.000000237 18 6 -0.000000589 0.000000260 0.000000474 19 6 -0.000000776 -0.000000847 0.000000117 20 6 -0.000000662 0.000000448 -0.000000048 21 6 -0.000000036 0.000000089 -0.000000143 22 6 0.000000108 -0.000000079 0.000000028 23 6 0.000000481 -0.000000192 0.000000097 24 6 0.000000409 -0.000000152 0.000000147 25 6 0.000000543 -0.000000162 0.000000089 26 6 0.000000737 -0.000000289 0.000000211 27 6 0.000000846 -0.000000191 0.000000210 28 6 0.000000757 -0.000000316 0.000000256 29 6 0.000000534 -0.000000361 0.000000328 30 6 0.000000426 -0.000000139 0.000000200 31 6 0.000000924 -0.000000471 0.000000132 32 1 -0.000000832 0.000000472 -0.000000378 33 1 -0.000000189 0.000000332 -0.000000395 34 1 -0.000000336 0.000000015 0.000000095 35 1 -0.000000819 -0.000000167 0.000000443 36 1 -0.000000168 0.000000116 0.000000004 37 1 0.000000637 -0.000000269 0.000000075 38 1 0.000000862 -0.000000309 0.000000024 39 1 0.000001047 -0.000000373 0.000000142 40 1 0.000000476 -0.000000320 0.000000251 41 1 0.000000285 -0.000000176 0.000000122 42 1 -0.000000343 0.000000307 -0.000000272 43 1 -0.000000101 0.000000291 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000072 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 Trust test= 0.00D+00 RLast= 7.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00062 0.00359 0.00467 0.00489 0.00890 Eigenvalues --- 0.01237 0.01504 0.01533 0.01703 0.01787 Eigenvalues --- 0.01821 0.01878 0.01970 0.02019 0.02061 Eigenvalues --- 0.02063 0.02068 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02245 Eigenvalues --- 0.02290 0.02299 0.02432 0.02481 0.02504 Eigenvalues --- 0.02567 0.03574 0.04651 0.04891 0.05350 Eigenvalues --- 0.05531 0.06199 0.06373 0.07287 0.07502 Eigenvalues --- 0.07936 0.08172 0.09475 0.12556 0.12887 Eigenvalues --- 0.15563 0.15677 0.15812 0.15981 0.15988 Eigenvalues --- 0.15999 0.16005 0.16009 0.16024 0.16121 Eigenvalues --- 0.16276 0.16756 0.19222 0.20763 0.22039 Eigenvalues --- 0.22672 0.22942 0.23259 0.23496 0.23687 Eigenvalues --- 0.23897 0.24469 0.24673 0.24830 0.24906 Eigenvalues --- 0.25058 0.25212 0.25371 0.25845 0.26079 Eigenvalues --- 0.27071 0.28452 0.31993 0.33495 0.34084 Eigenvalues --- 0.34375 0.34623 0.34965 0.35225 0.35310 Eigenvalues --- 0.35359 0.35383 0.35454 0.35545 0.35720 Eigenvalues --- 0.35850 0.35933 0.36371 0.36635 0.39398 Eigenvalues --- 0.40084 0.40518 0.41004 0.41846 0.42366 Eigenvalues --- 0.43137 0.43662 0.44541 0.45336 0.45538 Eigenvalues --- 0.46131 0.46484 0.46651 0.46946 0.48982 Eigenvalues --- 0.49214 0.50956 0.51526 0.52149 0.52528 Eigenvalues --- 0.53382 0.53759 0.54371 0.55906 0.56641 Eigenvalues --- 0.60046 0.65956 1.26340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.19944611D-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= 6.22891725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 -0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13479 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 -0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 -0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12941 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 -0.00000 0.00000 0.00000 0.00000 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-3.04652 -0.00000 0.00000 -0.00002 -0.00002 -3.04655 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00371 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13015 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.828450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184444 5.341900 7.723890 2 9 0 -0.328881 7.423279 1.449477 3 9 0 2.957703 10.173410 4.813207 4 8 0 2.719069 5.928615 5.038506 5 1 0 1.768690 5.754287 5.013086 6 7 0 5.161032 6.085119 1.612891 7 7 0 4.922064 8.146540 2.519084 8 7 0 4.749613 7.189724 3.458746 9 7 0 1.884177 7.712823 8.753835 10 7 0 -0.102151 9.172088 15.948274 11 6 0 5.165703 7.432966 1.435014 12 6 0 4.891465 5.970694 2.898516 13 6 0 4.419332 7.539645 4.816291 14 6 0 2.921006 7.321133 5.138649 15 6 0 2.018440 8.108155 4.122805 16 6 0 1.206825 7.407809 3.224554 17 6 0 0.446485 8.112687 2.301818 18 6 0 0.412201 9.511234 2.296263 19 6 0 1.251826 10.166420 3.164305 20 6 0 2.058515 9.501072 4.040547 21 6 0 2.569989 7.837819 6.475867 22 6 0 2.206134 7.113951 7.600576 23 6 0 1.742518 5.489930 9.354480 24 6 0 1.633565 6.829451 9.735288 25 6 0 1.264057 7.309498 11.076763 26 6 0 1.090000 6.428867 12.153191 27 6 0 0.738460 6.903635 13.406864 28 6 0 0.555679 8.279166 13.604818 29 6 0 0.730505 9.168738 12.535519 30 6 0 1.081635 8.683773 11.286022 31 6 0 0.192909 8.772497 14.897272 32 1 0 5.360160 7.903639 0.480961 33 1 0 4.789295 5.054075 3.461045 34 1 0 1.200438 6.325458 3.177424 35 1 0 -0.315465 10.020230 1.666426 36 1 0 2.582193 8.914535 6.607938 37 1 0 1.573579 4.608202 9.957105 38 1 0 1.234865 5.361438 12.023366 39 1 0 0.606435 6.217296 14.236232 40 1 0 0.589342 10.232920 12.691124 41 1 0 1.219103 9.363429 10.452503 42 1 0 4.679700 8.586983 4.956606 43 1 0 5.002343 6.920867 5.503850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072284 0.000000 3 F 5.693285 5.447893 0.000000 4 O 2.800241 4.940156 4.257462 0.000000 5 H 2.773332 4.459221 4.580650 0.966570 0.000000 6 N 6.837892 5.653010 5.640107 4.209812 4.814433 7 N 6.515410 5.407364 3.637294 4.014955 4.678321 8 N 5.309049 5.466517 3.734687 2.865160 3.655456 9 N 2.602349 7.637743 4.768176 4.205248 4.224027 10 N 9.356247 14.605646 11.591164 11.726144 11.608607 11 C 7.267078 5.494611 4.878266 4.608063 5.211551 12 C 5.568445 5.609076 5.006825 3.049693 3.777561 13 C 4.275388 5.821899 3.012156 2.352805 3.201896 14 C 3.338167 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046557 2.347239 3.638398 2.786631 2.499734 17 C 6.332190 1.342744 4.106077 4.174239 3.829002 18 C 7.069888 2.371879 3.640475 5.067217 4.830719 19 C 6.703401 3.600569 2.372539 4.860496 4.811659 20 C 5.557120 4.090297 1.362930 3.767586 3.881782 21 C 2.817058 5.817207 2.893052 2.394429 2.668879 22 C 1.776469 6.660181 4.206492 2.869203 2.955528 23 C 1.695888 8.397476 6.635874 4.446766 4.349514 24 C 2.561640 8.535719 6.096088 4.904038 4.844938 25 C 3.995036 9.758844 7.092430 6.362739 6.280247 26 C 4.690204 10.843043 8.448982 7.315933 7.203942 27 C 6.068450 12.016171 9.458722 8.654646 8.534511 28 C 6.772423 12.217500 9.308614 9.142595 9.036828 29 C 6.317468 11.272500 8.099622 8.405830 8.326061 30 C 5.007303 10.016787 6.901883 7.021648 6.957274 31 C 8.197111 13.525379 10.549645 10.567139 10.454177 32 H 8.313104 5.790851 5.449038 5.625592 6.169160 33 H 5.003993 5.987926 5.602737 2.745731 3.467447 34 H 4.754577 2.555353 4.535471 2.434615 2.004695 35 H 8.051657 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224148 3.376029 3.632150 37 H 2.428728 9.160991 7.703702 5.219986 5.078868 38 H 4.403133 10.885937 8.837966 7.163297 7.041543 39 H 6.757738 12.877512 10.486787 9.441648 9.307611 40 H 7.151213 11.623763 8.226437 9.034675 8.966676 41 H 4.954787 9.338893 5.956548 6.584771 6.550970 42 H 4.941126 6.224151 2.345760 3.304194 4.062184 43 H 3.919473 6.716570 3.903407 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023733 6.949027 6.043370 0.000000 10 N 15.579914 14.374896 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025701 15.537360 12 C 1.318557 2.208894 1.349079 6.809079 14.334619 13 C 3.595489 2.428625 1.440299 4.686283 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502025 3.317292 2.956991 4.649813 12.061119 16 C 4.470204 3.853104 3.557211 5.578959 12.911977 17 C 5.178089 4.480977 4.550522 6.622339 13.698508 18 C 5.895478 4.717086 5.055088 6.863034 13.665906 19 C 5.860529 4.238734 4.602383 6.137007 12.893868 20 C 5.214199 3.514188 3.594834 5.044137 12.106638 21 C 5.782214 4.613425 3.778069 2.382247 9.932125 22 C 6.755909 5.853552 4.861048 1.338772 8.902145 23 C 8.483672 7.993105 6.833125 2.306966 7.774266 24 C 8.886529 8.038814 7.016732 1.344024 6.863080 25 C 10.307783 9.344277 8.378402 2.437870 5.391419 26 C 11.304398 10.509573 9.463882 3.719527 4.832095 27 C 12.622477 11.729923 10.730156 4.859849 3.508742 28 C 13.031862 11.915384 11.032622 5.061391 2.592651 29 C 12.183681 10.906099 10.122131 4.213286 3.512866 30 C 10.814988 9.586277 8.772258 2.828213 4.834914 31 C 14.435340 13.265604 12.414049 6.459498 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597142 14.029084 34 H 4.265189 4.195266 3.663706 5.786937 13.148942 35 H 6.743885 5.627561 6.072824 7.771352 14.308600 36 H 6.293370 4.773210 4.194055 2.556602 9.721827 37 H 9.202012 8.891363 7.679851 3.344099 7.715649 38 H 11.149731 10.568046 9.436567 4.079271 5.631481 39 H 13.420528 12.634800 11.587310 5.824594 3.487690 40 H 12.681951 11.251482 10.573822 4.850746 3.494646 41 H 10.218849 8.839223 8.130322 2.460142 5.655601 42 H 4.203741 2.488823 2.049587 4.795629 12.001051 43 H 3.982867 3.227623 2.078127 4.573025 11.841024 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522375 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193491 3.784428 2.562891 1.570340 0.000000 16 C 4.344629 3.968397 3.587647 2.570932 1.398591 17 C 4.846069 4.970114 4.736503 3.846742 2.405630 18 C 5.258966 5.741249 5.127846 4.378333 2.808004 19 C 5.077465 5.560732 4.434196 3.844458 2.396430 20 C 4.551975 4.668341 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534203 3.582137 2.571974 3.621956 23 C 8.843728 7.199060 5.653479 4.745036 5.856762 24 C 9.040729 7.621865 5.697491 4.798785 5.769158 25 C 10.401990 9.046226 7.014430 6.164966 7.040204 26 C 11.510817 10.015492 8.133166 7.304281 8.256459 27 C 12.775205 11.337690 9.367565 8.561611 9.448967 28 C 13.041184 11.779345 9.628754 8.842432 9.595701 29 C 12.079118 10.973280 8.709067 7.932567 8.576559 30 C 10.737155 9.603429 7.369306 6.559746 7.247112 31 C 14.413723 13.186989 11.000398 10.236195 10.948199 32 H 1.081463 3.130579 4.451150 5.289881 4.946913 33 H 3.147317 1.080308 2.855105 3.382959 4.176478 34 H 4.470559 3.718512 3.810698 2.792513 2.177356 35 H 6.065533 6.710358 6.204293 5.460421 3.890622 36 H 5.968979 5.268657 2.911254 2.193749 2.672818 37 H 9.669989 7.917602 6.566554 5.691491 6.818110 38 H 11.482853 9.849101 8.174800 7.354101 8.401031 39 H 13.643165 12.122957 10.248028 9.452074 10.385110 40 H 12.469276 11.513905 9.161635 8.423481 8.942765 41 H 10.030825 9.058676 6.733093 5.941758 6.502287 42 H 3.737588 3.335498 1.088299 2.174516 2.829631 43 H 4.104188 2.775408 1.093402 2.150709 3.495801 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759636 2.368602 1.373948 0.000000 20 C 2.402701 2.747623 2.398537 1.364271 0.000000 21 C 3.551642 4.691216 4.992540 4.257509 2.993126 22 C 4.498281 5.671920 6.091050 5.468892 4.288816 23 C 6.445247 7.635352 8.231589 7.773584 6.665358 24 C 6.550287 7.636251 8.001423 7.379628 6.304619 25 C 7.853032 8.849474 9.092330 8.412440 7.412320 26 C 8.982902 10.014935 10.349852 9.736302 8.728772 27 C 10.205537 11.174485 11.417157 10.761939 9.809033 28 C 10.437103 11.304753 11.376378 10.632528 9.758424 29 C 9.487982 10.291965 10.249925 9.438580 8.604568 30 C 8.162783 9.024715 9.052547 8.257694 7.356574 31 C 11.795878 12.615274 12.624549 11.862835 11.039918 32 H 5.002334 5.244370 5.510171 5.403603 5.111096 33 H 4.293027 5.436811 6.354678 6.223971 5.250597 34 H 1.083395 2.128220 3.398078 3.841328 3.400854 35 H 3.401452 2.150118 1.088701 2.172881 3.397316 36 H 3.950842 4.873077 4.863687 3.898167 2.685100 37 H 7.300654 8.494421 9.169352 8.782907 7.692919 38 H 9.033687 10.134072 10.607267 10.078249 9.029971 39 H 11.092106 12.085046 12.387518 11.772836 10.809427 40 H 9.898408 10.604409 10.421389 9.550058 8.804917 41 H 7.487847 8.282208 8.197389 7.332374 6.468133 42 H 4.056023 5.019260 5.113044 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805746 2.434864 0.000000 24 C 3.538011 2.228401 1.396854 0.000000 25 C 4.811738 3.606885 2.550688 1.471916 0.000000 26 C 6.033865 4.737236 3.023271 2.510416 1.401608 27 C 7.229517 5.992602 4.407779 3.779840 2.422881 28 C 7.421197 6.335033 5.220516 4.270453 2.798771 29 C 6.471045 5.545565 4.967575 3.758866 2.422689 30 C 5.105725 4.160691 3.790548 2.479498 1.402033 31 C 8.800239 7.748911 6.625638 5.700614 4.228950 32 H 6.612737 7.826903 9.881936 10.034139 11.375503 33 H 4.665158 5.296370 6.648714 7.244082 8.689845 34 H 3.878484 4.604066 6.256835 6.591448 7.960649 35 H 6.018263 7.072415 9.157788 8.893048 9.919545 36 H 1.084855 2.090181 4.469504 3.876569 4.927882 37 H 4.852038 3.497446 1.081269 2.233103 2.940483 38 H 6.220110 4.855485 2.719775 2.747604 2.166068 39 H 8.167307 6.884399 5.064706 4.657062 3.406995 40 H 6.949021 6.185116 5.912610 4.627199 3.407022 41 H 4.468335 3.764023 4.060002 2.665937 2.147173 42 H 2.705602 3.908827 6.128627 5.933267 7.124247 43 H 2.775241 3.500333 5.244176 5.409444 6.721843 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515997 13.763687 13.980689 12.974842 11.647478 33 H 9.546112 10.897223 11.455167 10.758732 9.388915 34 H 8.977043 10.256177 10.628416 9.791783 8.445421 35 H 11.173426 12.192695 12.096089 10.952454 9.811964 36 H 6.257397 7.325876 7.312098 6.215270 4.918272 37 H 2.893349 4.226970 5.274268 5.306362 4.314893 38 H 1.085010 2.130459 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408640 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326719 9.474909 9.586129 8.565891 7.281274 43 H 7.730603 8.979901 9.340421 8.529120 7.205089 31 32 33 34 35 31 C 0.000000 32 H 15.339016 0.000000 33 H 12.874033 4.162547 0.000000 34 H 12.014906 5.202389 3.817951 0.000000 35 H 13.299269 6.172358 7.344517 4.269943 0.000000 36 H 8.627973 6.802857 5.447696 4.514532 5.834169 37 H 6.607031 10.723591 7.262123 7.003733 10.079379 38 H 4.580430 12.518305 9.275872 8.898383 11.461853 39 H 2.671522 14.650909 11.616973 11.075277 13.164809 40 H 2.675272 13.314441 11.386589 10.303019 11.063809 41 H 4.599810 10.895457 8.955294 7.883933 8.943234 42 H 10.907912 4.578360 3.837988 4.515003 6.150704 43 H 10.714269 5.130623 2.775492 4.496805 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547858 0.000000 38 H 6.615637 2.225202 0.000000 39 H 8.328840 4.672844 2.454423 0.000000 40 H 6.535652 6.330958 4.959227 4.302660 0.000000 41 H 4.103681 4.794086 4.299278 4.958842 2.482748 42 H 2.689558 7.105186 8.497654 10.407610 8.902972 43 H 3.324282 6.077525 7.689590 9.801709 9.060970 41 42 43 41 H 0.000000 42 H 6.540909 0.000000 43 H 6.690903 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158152 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210708069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2520 1731. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000274 -0.000000008 0.000000103 2 9 -0.000000756 -0.000000183 0.000000193 3 9 -0.000000408 0.000000200 0.000000078 4 8 -0.000000227 0.000000062 -0.000000105 5 1 0.000000073 0.000000017 -0.000000009 6 7 -0.000000521 0.000000445 -0.000000365 7 7 -0.000000630 0.000000423 -0.000000329 8 7 -0.000000403 0.000000328 -0.000000272 9 7 0.000000201 -0.000000232 0.000000148 10 7 0.000000968 -0.000000467 0.000000347 11 6 -0.000000634 0.000000373 -0.000000406 12 6 -0.000000341 0.000000341 -0.000000473 13 6 -0.000000233 0.000000294 -0.000000196 14 6 -0.000000215 0.000000189 -0.000000123 15 6 -0.000000323 -0.000000010 0.000000146 16 6 -0.000000327 -0.000000014 0.000000243 17 6 -0.000000678 -0.000000253 0.000000211 18 6 -0.000000924 -0.000000160 0.000000056 19 6 -0.000000534 0.000000767 0.000000348 20 6 -0.000000558 -0.000000302 0.000000083 21 6 -0.000000128 0.000000045 0.000000094 22 6 0.000000155 0.000000033 -0.000000106 23 6 0.000000506 -0.000000013 -0.000000033 24 6 0.000000438 -0.000000156 -0.000000085 25 6 0.000000550 -0.000000268 0.000000133 26 6 0.000000805 -0.000000239 -0.000000025 27 6 0.000000918 -0.000000493 0.000000092 28 6 0.000000762 -0.000000343 0.000000236 29 6 0.000000568 -0.000000207 0.000000076 30 6 0.000000448 -0.000000287 0.000000126 31 6 0.000000860 -0.000000375 0.000000365 32 1 -0.000000835 0.000000496 -0.000000382 33 1 -0.000000187 0.000000387 -0.000000413 34 1 -0.000000355 0.000000029 0.000000073 35 1 -0.000000985 -0.000000020 0.000000291 36 1 -0.000000150 -0.000000032 -0.000000039 37 1 0.000000697 0.000000026 -0.000000123 38 1 0.000000844 -0.000000122 0.000000082 39 1 0.000001050 -0.000000343 0.000000162 40 1 0.000000455 -0.000000307 0.000000280 41 1 0.000000250 -0.000000218 0.000000224 42 1 -0.000000336 0.000000259 -0.000000295 43 1 -0.000000136 0.000000338 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000077 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= -6.18D-11 DEPred=-2.83D-12 R= 2.19D+01 Trust test= 2.19D+01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00070 0.00346 0.00449 0.00488 0.00886 Eigenvalues --- 0.01236 0.01507 0.01533 0.01704 0.01786 Eigenvalues --- 0.01820 0.01885 0.01965 0.02019 0.02061 Eigenvalues --- 0.02064 0.02073 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02263 Eigenvalues --- 0.02289 0.02298 0.02429 0.02481 0.02504 Eigenvalues --- 0.02567 0.03572 0.04647 0.04891 0.05338 Eigenvalues --- 0.05519 0.06178 0.06372 0.07272 0.07499 Eigenvalues --- 0.07956 0.08176 0.09469 0.12645 0.12964 Eigenvalues --- 0.15556 0.15682 0.15802 0.15979 0.15988 Eigenvalues --- 0.15998 0.16004 0.16009 0.16022 0.16120 Eigenvalues --- 0.16262 0.16734 0.19166 0.20702 0.22038 Eigenvalues --- 0.22669 0.22936 0.23250 0.23502 0.23696 Eigenvalues --- 0.23892 0.24466 0.24667 0.24834 0.24906 Eigenvalues --- 0.25058 0.25203 0.25390 0.25844 0.26054 Eigenvalues --- 0.27030 0.28442 0.31985 0.33437 0.34028 Eigenvalues --- 0.34369 0.34625 0.34960 0.35221 0.35322 Eigenvalues --- 0.35359 0.35381 0.35462 0.35548 0.35699 Eigenvalues --- 0.35876 0.35947 0.36444 0.36654 0.39338 Eigenvalues --- 0.40044 0.40488 0.40977 0.41829 0.42372 Eigenvalues --- 0.43303 0.43736 0.44638 0.45358 0.45522 Eigenvalues --- 0.46116 0.46541 0.46684 0.47031 0.48913 Eigenvalues --- 0.49436 0.50987 0.51544 0.52134 0.52160 Eigenvalues --- 0.53329 0.53798 0.54377 0.56025 0.56594 Eigenvalues --- 0.60050 0.65991 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.98611115D-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= 6.98405891D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 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2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 -0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 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0.00000 0.00000 0.00009 0.00009 0.09585 D82 -3.04655 0.00000 0.00000 0.00009 0.00009 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00001 -0.00001 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.327367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184420 5.341902 7.723885 2 9 0 -0.328875 7.423322 1.449463 3 9 0 2.957728 10.173408 4.813213 4 8 0 2.719045 5.928616 5.038502 5 1 0 1.768663 5.754299 5.013080 6 7 0 5.161024 6.085093 1.612897 7 7 0 4.922074 8.146517 2.519091 8 7 0 4.749609 7.189702 3.458751 9 7 0 1.884173 7.712825 8.753835 10 7 0 -0.102149 9.172078 15.948279 11 6 0 5.165710 7.432941 1.435021 12 6 0 4.891450 5.970671 2.898522 13 6 0 4.419327 7.539627 4.816295 14 6 0 2.920997 7.321132 5.138648 15 6 0 2.018444 8.108165 4.122802 16 6 0 1.206824 7.407830 3.224547 17 6 0 0.446496 8.112720 2.301809 18 6 0 0.412230 9.511268 2.296256 19 6 0 1.251859 10.166443 3.164303 20 6 0 2.058535 9.501083 4.040547 21 6 0 2.569983 7.837819 6.475866 22 6 0 2.206122 7.113952 7.600574 23 6 0 1.742501 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090096 6.428875 12.153212 27 6 0 0.738557 6.903640 13.406887 28 6 0 0.555681 8.279161 13.604820 29 6 0 0.730414 9.168727 12.535500 30 6 0 1.081544 8.683764 11.286003 31 6 0 0.192911 8.772490 14.897276 32 1 0 5.360177 7.903611 0.480969 33 1 0 4.789268 5.054054 3.461049 34 1 0 1.200424 6.325480 3.177415 35 1 0 -0.315427 10.020273 1.666416 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573549 4.608206 9.957100 38 1 0 1.235042 5.361455 12.023403 39 1 0 0.606607 6.217307 14.236271 40 1 0 0.589177 10.232901 12.691091 41 1 0 1.218941 9.363416 10.452468 42 1 0 4.679707 8.586961 4.956612 43 1 0 5.002329 6.920841 5.503857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072293 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459222 4.580649 0.966570 0.000000 6 N 6.837885 5.653013 5.640111 4.209812 4.814434 7 N 6.515405 5.407363 3.637299 4.014954 4.678321 8 N 5.309042 5.466517 3.734689 2.865160 3.655456 9 N 2.602349 7.637750 4.768174 4.205248 4.224028 10 N 9.356244 14.605657 11.591169 11.726143 11.608606 11 C 7.267073 5.494612 4.878271 4.608062 5.211552 12 C 5.568437 5.609078 5.006828 3.049693 3.777561 13 C 4.275381 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543959 3.622934 2.371529 2.465721 2.528967 16 C 5.046562 2.347240 3.638398 2.786631 2.499736 17 C 6.332197 1.342744 4.106077 4.174239 3.829003 18 C 7.069896 2.371879 3.640475 5.067218 4.830720 19 C 6.703407 3.600570 2.372539 4.860497 4.811661 20 C 5.557122 4.090297 1.362931 3.767585 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660186 4.206490 2.869203 2.955529 23 C 1.695887 8.397489 6.635871 4.446765 4.349517 24 C 2.561639 8.535730 6.096085 4.904036 4.844941 25 C 3.995034 9.758856 7.092429 6.362737 6.280249 26 C 4.690202 10.843092 8.448974 7.315931 7.203957 27 C 6.068448 12.016216 9.458717 8.654644 8.534524 28 C 6.772421 12.217511 9.308617 9.142593 9.036828 29 C 6.317465 11.272477 8.099631 8.405829 8.326049 30 C 5.007301 10.016761 6.901892 7.021646 6.957260 31 C 8.197108 13.525390 10.549649 10.567138 10.454177 32 H 8.313099 5.790852 5.449043 5.625592 6.169160 33 H 5.003984 5.987929 5.602738 2.745731 3.467448 34 H 4.754583 2.555353 4.535471 2.434615 2.004697 35 H 8.051666 2.606032 4.543052 6.109061 5.808797 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161003 7.703700 5.219985 5.078871 38 H 4.403130 10.886015 8.837951 7.163294 7.041570 39 H 6.757736 12.877579 10.486778 9.441647 9.307632 40 H 7.151211 11.623714 8.226453 9.034673 8.966656 41 H 4.954785 9.338832 5.956564 6.584769 6.550944 42 H 4.941120 6.224149 2.345760 3.304194 4.062184 43 H 3.919463 6.716570 3.903405 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949026 6.043367 0.000000 10 N 15.579911 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809075 14.334615 13 C 3.595489 2.428625 1.440299 4.686279 12.125580 14 C 4.356195 3.398183 2.486593 3.781270 11.376007 15 C 4.502028 3.317293 2.956992 4.649815 12.061125 16 C 4.470207 3.853104 3.557211 5.578964 12.911984 17 C 5.178093 4.480977 4.550522 6.622346 13.698518 18 C 5.895482 4.717086 5.055088 6.863041 13.665919 19 C 5.860534 4.238736 4.602384 6.137013 12.893880 20 C 5.214202 3.514190 3.594835 5.044140 12.106646 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853550 4.861045 1.338772 8.902145 23 C 8.483665 7.993098 6.833117 2.306966 7.774263 24 C 8.886523 8.038810 7.016725 1.344024 6.863079 25 C 10.307777 9.344273 8.378396 2.437870 5.391418 26 C 11.304375 10.509550 9.463855 3.719524 4.832095 27 C 12.622457 11.729904 10.730134 4.859847 3.508742 28 C 13.031858 11.915384 11.032618 5.061392 2.592652 29 C 12.183692 10.906117 10.122146 4.213289 3.512867 30 C 10.815000 9.586295 8.772274 2.828217 4.834914 31 C 14.435337 13.265605 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597137 14.029077 34 H 4.265191 4.195265 3.663706 5.786942 13.148946 35 H 6.743888 5.627560 6.072823 7.771362 14.308617 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202004 8.891357 7.679844 3.344098 7.715642 38 H 11.149691 10.568005 9.436521 4.079263 5.631481 39 H 13.420497 12.634770 11.587275 5.824591 3.487690 40 H 12.681974 11.251514 10.573852 4.850751 3.494646 41 H 10.218876 8.839260 8.130358 2.460150 5.655602 42 H 4.203741 2.488823 2.049587 4.795625 12.001052 43 H 3.982866 3.227623 2.078127 4.573017 11.841019 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193493 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587646 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844458 2.396431 20 C 4.551979 4.668344 3.165822 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846528 5.534200 3.582133 2.571973 3.621958 23 C 8.843722 7.199051 5.653471 4.745035 5.856766 24 C 9.040724 7.621857 5.697483 4.798784 5.769161 25 C 10.401986 9.046218 7.014424 6.164965 7.040208 26 C 11.510795 10.015465 8.133136 7.304275 8.256472 27 C 12.775187 11.337666 9.367540 8.561607 9.448980 28 C 13.041183 11.779339 9.628750 8.842432 9.595706 29 C 12.079132 10.973292 8.709085 7.932571 8.576555 30 C 10.737170 9.603442 7.369326 6.559751 7.247106 31 C 14.413723 13.186984 11.000396 10.236196 10.948204 32 H 1.081463 3.130579 4.451150 5.289882 4.946915 33 H 3.147317 1.080308 2.855105 3.382960 4.176480 34 H 4.470559 3.718514 3.810698 2.792513 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669983 7.917594 6.566547 5.691490 6.818114 38 H 11.482815 9.849057 8.174748 7.354089 8.401049 39 H 13.643137 12.122923 10.247990 9.452067 10.385128 40 H 12.469304 11.513929 9.161669 8.423489 8.942755 41 H 10.030856 9.058705 6.733136 5.941767 6.502271 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364271 0.000000 21 C 3.551643 4.691217 4.992541 4.257511 2.993126 22 C 4.498285 5.671925 6.091055 5.468896 4.288818 23 C 6.445255 7.635362 8.231599 7.773592 6.665362 24 C 6.550294 7.636261 8.001434 7.379636 6.304622 25 C 7.853040 8.849485 9.092342 8.412449 7.412325 26 C 8.982930 10.014974 10.349890 9.736328 8.728784 27 C 10.205563 11.174521 11.417194 10.761965 9.809045 28 C 10.437110 11.304764 11.376391 10.632539 9.758431 29 C 9.487969 10.291948 10.249911 9.438574 8.604568 30 C 8.162767 9.024695 9.052529 8.257685 7.356572 31 C 11.795885 12.615284 12.624563 11.862847 11.039926 32 H 5.002335 5.244372 5.510173 5.403607 5.111100 33 H 4.293029 5.436814 6.354681 6.223974 5.250599 34 H 1.083395 2.128220 3.398078 3.841330 3.400853 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863687 3.898166 2.685099 37 H 7.300660 8.494430 9.169362 8.782914 7.692922 38 H 9.033732 10.134133 10.607325 10.078286 9.029986 39 H 11.092144 12.085098 12.387571 11.772872 10.809443 40 H 9.898381 10.604372 10.421355 9.550039 8.804912 41 H 7.487810 8.282159 8.197343 7.332345 6.468121 42 H 4.056022 5.019258 5.113042 4.178191 2.923240 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992599 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748911 6.625635 5.700613 4.228950 32 H 6.612737 7.826901 9.881930 10.034135 11.375500 33 H 4.665157 5.296365 6.648704 7.244073 8.689835 34 H 3.878484 4.604069 6.256842 6.591455 7.960656 35 H 6.018265 7.072421 9.157801 8.893062 9.919561 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220097 4.855478 2.719777 2.747601 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949031 6.185121 5.912605 4.627199 3.407022 41 H 4.468347 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908824 6.128619 5.933260 7.124241 43 H 2.775240 3.500326 5.244163 5.409432 6.721831 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515978 13.763671 13.980689 12.974858 11.647493 33 H 9.546083 10.897197 11.455159 10.758740 9.388925 34 H 8.977071 10.256202 10.628421 9.791768 8.445403 35 H 11.173474 12.192741 12.096106 10.952438 9.811943 36 H 6.257390 7.325872 7.312101 6.215280 4.918282 37 H 2.893350 4.226968 5.274261 5.306353 4.314885 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326686 9.474881 9.586127 8.565916 7.281300 43 H 7.730558 8.979862 9.340413 8.529142 7.205114 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874026 4.162546 0.000000 34 H 12.014911 5.202390 3.817954 0.000000 35 H 13.299287 6.172359 7.344519 4.269943 0.000000 36 H 8.627976 6.802859 5.447696 4.514531 5.834169 37 H 6.607024 10.723585 7.262114 7.003740 10.079392 38 H 4.580430 12.518269 9.275824 8.898429 11.461925 39 H 2.671523 14.650883 11.616936 11.075315 13.164875 40 H 2.675272 13.314469 11.386610 10.302989 11.063768 41 H 4.599810 10.895487 8.955321 7.883894 8.943179 42 H 10.907912 4.578360 3.837987 4.515003 6.150702 43 H 10.714263 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615622 2.225215 0.000000 39 H 8.328832 4.672846 2.454424 0.000000 40 H 6.535668 6.330947 4.959228 4.302660 0.000000 41 H 4.103702 4.794075 4.299278 4.958843 2.482748 42 H 2.689560 7.105180 8.497596 10.407568 8.903017 43 H 3.324282 6.077514 7.689514 9.801652 9.061015 41 42 43 41 H 0.000000 42 H 6.540964 0.000000 43 H 6.690960 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209881702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1958 1839. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000298 -0.000000001 -0.000000006 2 9 -0.000000677 -0.000000102 0.000000294 3 9 -0.000000540 0.000000131 -0.000000050 4 8 -0.000000071 0.000000090 -0.000000098 5 1 -0.000000060 0.000000016 -0.000000009 6 7 -0.000000539 0.000000439 -0.000000435 7 7 -0.000000613 0.000000367 -0.000000313 8 7 -0.000000387 0.000000355 -0.000000348 9 7 0.000000214 -0.000000077 -0.000000010 10 7 0.000000989 -0.000000480 0.000000302 11 6 -0.000000646 0.000000448 -0.000000385 12 6 -0.000000337 0.000000380 -0.000000349 13 6 -0.000000282 0.000000262 -0.000000310 14 6 -0.000000163 0.000000156 -0.000000065 15 6 -0.000000417 0.000000013 0.000000034 16 6 -0.000000421 0.000000043 0.000000142 17 6 -0.000000600 -0.000000025 0.000000228 18 6 -0.000000798 -0.000000115 0.000000259 19 6 -0.000000766 0.000000208 0.000000137 20 6 -0.000000433 -0.000000002 0.000000138 21 6 -0.000000084 0.000000079 -0.000000088 22 6 0.000000119 -0.000000056 0.000000000 23 6 0.000000522 -0.000000083 -0.000000071 24 6 0.000000448 -0.000000192 0.000000086 25 6 0.000000532 -0.000000202 0.000000092 26 6 0.000000754 -0.000000243 0.000000112 27 6 0.000000850 -0.000000299 0.000000158 28 6 0.000000771 -0.000000352 0.000000232 29 6 0.000000568 -0.000000310 0.000000258 30 6 0.000000448 -0.000000230 0.000000173 31 6 0.000000877 -0.000000418 0.000000267 32 1 -0.000000831 0.000000491 -0.000000398 33 1 -0.000000185 0.000000338 -0.000000396 34 1 -0.000000353 0.000000008 0.000000071 35 1 -0.000000876 -0.000000079 0.000000386 36 1 -0.000000164 0.000000034 -0.000000007 37 1 0.000000670 -0.000000123 -0.000000020 38 1 0.000000828 -0.000000230 0.000000057 39 1 0.000001035 -0.000000346 0.000000146 40 1 0.000000479 -0.000000313 0.000000273 41 1 0.000000287 -0.000000182 0.000000170 42 1 -0.000000333 0.000000285 -0.000000287 43 1 -0.000000112 0.000000315 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001035 RMS 0.000000381 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 0.000000024 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= 6.64D-11 DEPred=-1.33D-11 R=-5.00D+00 Trust test=-5.00D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00068 0.00353 0.00451 0.00488 0.00893 Eigenvalues --- 0.01238 0.01505 0.01533 0.01705 0.01787 Eigenvalues --- 0.01822 0.01873 0.01980 0.02020 0.02057 Eigenvalues --- 0.02063 0.02064 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02241 Eigenvalues --- 0.02290 0.02299 0.02431 0.02481 0.02504 Eigenvalues --- 0.02569 0.03566 0.04652 0.04891 0.05331 Eigenvalues --- 0.05519 0.06182 0.06375 0.07282 0.07509 Eigenvalues --- 0.07951 0.08176 0.09478 0.12680 0.12993 Eigenvalues --- 0.15559 0.15658 0.15820 0.15980 0.15987 Eigenvalues --- 0.15998 0.16003 0.16009 0.16022 0.16123 Eigenvalues --- 0.16259 0.16715 0.19150 0.20750 0.22041 Eigenvalues --- 0.22670 0.22942 0.23265 0.23502 0.23703 Eigenvalues --- 0.23890 0.24457 0.24669 0.24848 0.24908 Eigenvalues --- 0.25058 0.25211 0.25397 0.25843 0.26048 Eigenvalues --- 0.27060 0.28447 0.31979 0.33439 0.34065 Eigenvalues --- 0.34374 0.34613 0.34953 0.35221 0.35325 Eigenvalues --- 0.35359 0.35379 0.35462 0.35548 0.35707 Eigenvalues --- 0.35879 0.35956 0.36449 0.36602 0.39419 Eigenvalues --- 0.40061 0.40588 0.40996 0.41813 0.42373 Eigenvalues --- 0.43319 0.43717 0.44614 0.45340 0.45503 Eigenvalues --- 0.46126 0.46537 0.46676 0.47025 0.48890 Eigenvalues --- 0.49490 0.50975 0.51568 0.52063 0.52157 Eigenvalues --- 0.53319 0.53795 0.54406 0.55981 0.56621 Eigenvalues --- 0.60049 0.66019 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.27672006D-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: 0.43333 0.56667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 -0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 -0.00000 0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 -0.00000 0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R15 2.19675 -0.00000 -0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 -0.00000 0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 -0.00000 -0.00000 0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 0.00000 2.64295 R24 2.63791 0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 -0.00000 0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 -0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 -0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.368133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449473 3 9 0 2.957714 10.173409 4.813210 4 8 0 2.719059 5.928616 5.038504 5 1 0 1.768679 5.754292 5.013082 6 7 0 5.161029 6.085107 1.612894 7 7 0 4.922068 8.146530 2.519087 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948276 11 6 0 5.165706 7.432955 1.435017 12 6 0 4.891460 5.970684 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206824 7.407818 3.224553 17 6 0 0.446489 8.112701 2.301815 18 6 0 0.412213 9.511249 2.296262 19 6 0 1.251840 10.166431 3.164305 20 6 0 2.058524 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090041 6.428871 12.153199 27 6 0 0.738502 6.903637 13.406873 28 6 0 0.555680 8.279163 13.604818 29 6 0 0.730466 9.168734 12.535510 30 6 0 1.081596 8.683769 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903626 0.480964 33 1 0 4.789285 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315450 10.020248 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234941 5.361446 12.023381 39 1 0 0.606509 6.217300 14.236247 40 1 0 0.589271 10.232912 12.691110 41 1 0 1.219033 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653013 5.640110 4.209812 4.814433 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466518 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605648 11.591166 11.726143 11.608608 11 C 7.267076 5.494613 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006826 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347240 3.638398 2.786631 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371880 3.640475 5.067218 4.830719 19 C 6.703403 3.600570 2.372539 4.860497 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535721 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843062 8.448977 7.315931 7.203949 27 C 6.068448 12.016188 9.458718 8.654644 8.534517 28 C 6.772422 12.217503 9.308615 9.142593 9.036829 29 C 6.317466 11.272488 8.099625 8.405829 8.326057 30 C 5.007302 10.016774 6.901886 7.021647 6.957269 31 C 8.197109 13.525381 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987929 5.602737 2.745732 3.467447 34 H 4.754579 2.555353 4.535471 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428727 9.160993 7.703699 5.219985 5.078869 38 H 4.403131 10.885968 8.837958 7.163294 7.041554 39 H 6.757736 12.877538 10.486782 9.441646 9.307620 40 H 7.151212 11.623740 8.226443 9.034674 8.966669 41 H 4.954786 9.338865 5.956554 6.584771 6.550960 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903405 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470207 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550523 6.622341 13.698510 18 C 5.895482 4.717086 5.055089 6.863035 13.665910 19 C 5.860533 4.238736 4.602385 6.137009 12.893872 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613425 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774264 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391418 26 C 11.304387 10.509563 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730146 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122137 4.213287 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029080 34 H 4.265191 4.195265 3.663707 5.786938 13.148943 35 H 6.743888 5.627562 6.072824 7.771355 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149713 10.568028 9.436547 4.079267 5.631481 39 H 13.420514 12.634787 11.587294 5.824592 3.487690 40 H 12.681961 11.251497 10.573835 4.850748 3.494646 41 H 10.218861 8.839239 8.130338 2.460146 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344631 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396431 20 C 4.551978 4.668343 3.165822 2.588793 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628752 8.842432 9.595702 29 C 12.079124 10.973285 8.709076 7.932568 8.576557 30 C 10.737161 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470560 3.718514 3.810698 2.792514 2.177356 35 H 6.065535 6.710361 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482836 9.849081 8.174777 7.354095 8.401037 39 H 13.643152 12.122941 10.248011 9.452070 10.385116 40 H 12.469288 11.513916 9.161650 8.423485 8.942761 41 H 10.030839 9.058689 6.733112 5.941762 6.502280 42 H 3.737588 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445248 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982912 10.014949 10.349866 9.736311 8.728776 27 C 10.205546 11.174498 11.417170 10.761949 9.809037 28 C 10.437104 11.304756 11.376382 10.632532 9.758426 29 C 9.487975 10.291956 10.249917 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257688 7.356572 31 C 11.795880 12.615276 12.624553 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300654 8.494422 9.169354 8.782908 7.692918 38 H 9.033704 10.134096 10.607289 10.078263 9.029975 39 H 11.092120 12.085066 12.387538 11.772850 10.809432 40 H 9.898396 10.604391 10.421373 9.550049 8.804914 41 H 7.487830 8.282185 8.197367 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689840 34 H 3.878484 4.604066 6.256836 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220103 4.855481 2.719775 2.747602 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128624 5.933264 7.124245 43 H 2.775241 3.500330 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974849 11.647484 33 H 9.546099 10.897211 11.455163 10.758735 9.388919 34 H 8.977053 10.256186 10.628417 9.791776 8.445412 35 H 11.173444 12.192712 12.096095 10.952445 9.811953 36 H 6.257394 7.325874 7.312099 6.215274 4.918277 37 H 2.893348 4.226968 5.274264 5.306357 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586128 8.565902 7.281286 43 H 7.730584 8.979885 9.340418 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817954 0.000000 35 H 13.299275 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834169 37 H 6.607027 10.723588 7.262119 7.003734 10.079382 38 H 4.580430 12.518289 9.275850 8.898401 11.461881 39 H 2.671523 14.650897 11.616956 11.075292 13.164835 40 H 2.675272 13.314454 11.386598 10.303005 11.063790 41 H 4.599810 10.895471 8.955306 7.883916 8.943209 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958842 2.482748 42 H 2.689559 7.105184 8.497629 10.407592 8.902992 43 H 3.324281 6.077521 7.689557 9.801685 9.060990 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211091684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000041 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2630 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 -0.000000023 -0.000000075 2 9 -0.000000627 -0.000000050 0.000000349 3 9 -0.000000542 0.000000124 -0.000000057 4 8 -0.000000061 0.000000075 -0.000000120 5 1 -0.000000062 0.000000032 -0.000000003 6 7 -0.000000522 0.000000421 -0.000000395 7 7 -0.000000594 0.000000401 -0.000000348 8 7 -0.000000392 0.000000323 -0.000000331 9 7 0.000000229 -0.000000113 -0.000000011 10 7 0.000000979 -0.000000478 0.000000312 11 6 -0.000000669 0.000000474 -0.000000379 12 6 -0.000000348 0.000000355 -0.000000381 13 6 -0.000000246 0.000000261 -0.000000300 14 6 -0.000000200 0.000000098 -0.000000036 15 6 -0.000000378 0.000000059 0.000000036 16 6 -0.000000502 0.000000022 0.000000048 17 6 -0.000000648 -0.000000046 0.000000206 18 6 -0.000000766 -0.000000127 0.000000271 19 6 -0.000000734 0.000000096 0.000000168 20 6 -0.000000477 0.000000104 0.000000112 21 6 -0.000000088 0.000000037 -0.000000022 22 6 0.000000132 0.000000023 -0.000000007 23 6 0.000000506 -0.000000104 -0.000000023 24 6 0.000000428 -0.000000104 0.000000044 25 6 0.000000549 -0.000000196 0.000000094 26 6 0.000000764 -0.000000244 0.000000129 27 6 0.000000884 -0.000000302 0.000000169 28 6 0.000000773 -0.000000341 0.000000205 29 6 0.000000538 -0.000000313 0.000000225 30 6 0.000000424 -0.000000212 0.000000187 31 6 0.000000882 -0.000000411 0.000000283 32 1 -0.000000829 0.000000489 -0.000000396 33 1 -0.000000189 0.000000346 -0.000000399 34 1 -0.000000341 0.000000005 0.000000085 35 1 -0.000000871 -0.000000079 0.000000382 36 1 -0.000000165 0.000000052 -0.000000020 37 1 0.000000659 -0.000000166 0.000000006 38 1 0.000000858 -0.000000247 0.000000055 39 1 0.000001051 -0.000000351 0.000000155 40 1 0.000000463 -0.000000325 0.000000269 41 1 0.000000266 -0.000000191 0.000000165 42 1 -0.000000335 0.000000313 -0.000000283 43 1 -0.000000117 0.000000312 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001051 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 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= -7.28D-12 DEPred=-1.37D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 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 -1 0 0 Eigenvalues --- 0.00072 0.00355 0.00446 0.00489 0.00882 Eigenvalues --- 0.01233 0.01506 0.01533 0.01703 0.01787 Eigenvalues --- 0.01820 0.01888 0.01959 0.02018 0.02060 Eigenvalues --- 0.02063 0.02071 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02273 Eigenvalues --- 0.02289 0.02298 0.02430 0.02481 0.02504 Eigenvalues --- 0.02567 0.03573 0.04646 0.04892 0.05332 Eigenvalues --- 0.05517 0.06184 0.06375 0.07286 0.07491 Eigenvalues --- 0.07942 0.08174 0.09470 0.12655 0.12993 Eigenvalues --- 0.15560 0.15659 0.15797 0.15978 0.15985 Eigenvalues --- 0.15997 0.16003 0.16009 0.16021 0.16120 Eigenvalues --- 0.16260 0.16769 0.19159 0.20697 0.22037 Eigenvalues --- 0.22683 0.22927 0.23235 0.23504 0.23699 Eigenvalues --- 0.23887 0.24461 0.24656 0.24846 0.24905 Eigenvalues --- 0.25059 0.25212 0.25399 0.25843 0.26061 Eigenvalues --- 0.27036 0.28449 0.31979 0.33444 0.34013 Eigenvalues --- 0.34364 0.34618 0.34955 0.35222 0.35322 Eigenvalues --- 0.35358 0.35380 0.35462 0.35548 0.35707 Eigenvalues --- 0.35875 0.35951 0.36354 0.36616 0.39390 Eigenvalues --- 0.40108 0.40551 0.40978 0.41821 0.42372 Eigenvalues --- 0.43318 0.43716 0.44575 0.45329 0.45507 Eigenvalues --- 0.46131 0.46542 0.46671 0.47045 0.48870 Eigenvalues --- 0.49376 0.50961 0.51536 0.52151 0.52178 Eigenvalues --- 0.53327 0.53761 0.54407 0.55968 0.56621 Eigenvalues --- 0.60021 0.65877 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.02057808D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63598 0.36402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 0.00000 2.54939 R12 2.72177 0.00000 -0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 0.00000 2.52991 R14 2.53984 0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 0.00000 2.78908 R23 2.64295 0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 -0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 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-0.00623 D95 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 -0.00000 0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.263963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184428 5.341901 7.723887 2 9 0 -0.328877 7.423306 1.449469 3 9 0 2.957719 10.173409 4.813211 4 8 0 2.719054 5.928616 5.038504 5 1 0 1.768674 5.754294 5.013081 6 7 0 5.161027 6.085102 1.612895 7 7 0 4.922070 8.146525 2.519088 8 7 0 4.749610 7.189710 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172081 15.948277 11 6 0 5.165707 7.432950 1.435018 12 6 0 4.891456 5.970679 2.898520 13 6 0 4.419329 7.539634 4.816294 14 6 0 2.921001 7.321133 5.138649 15 6 0 2.018442 8.108161 4.122803 16 6 0 1.206825 7.407822 3.224550 17 6 0 0.446492 8.112708 2.301813 18 6 0 0.412219 9.511256 2.296260 19 6 0 1.251847 10.166436 3.164304 20 6 0 2.058528 9.501079 4.040547 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206127 7.113952 7.600574 23 6 0 1.742507 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090061 6.428873 12.153204 27 6 0 0.738522 6.903638 13.406878 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730447 9.168731 12.535507 30 6 0 1.081576 8.683767 11.286010 31 6 0 0.192910 8.772492 14.897274 32 1 0 5.360170 7.903620 0.480966 33 1 0 4.789278 5.054061 3.461048 34 1 0 1.200429 6.325472 3.177418 35 1 0 -0.315442 10.020257 1.666421 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573560 4.608205 9.957101 38 1 0 1.234978 5.361449 12.023389 39 1 0 0.606545 6.217303 14.236256 40 1 0 0.589236 10.232908 12.691103 41 1 0 1.218999 9.363421 10.452481 42 1 0 4.679705 8.586969 4.956610 43 1 0 5.002335 6.920850 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072289 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653012 5.640110 4.209812 4.814433 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637747 4.768174 4.205248 4.224028 10 N 9.356245 14.605652 11.591167 11.726143 11.608607 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609077 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046560 2.347239 3.638398 2.786632 2.499734 17 C 6.332194 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703405 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660183 4.206490 2.869202 2.955530 23 C 1.695887 8.397483 6.635871 4.446765 4.349517 24 C 2.561639 8.535725 6.096085 4.904036 4.844940 25 C 3.995035 9.758851 7.092428 6.362737 6.280249 26 C 4.690203 10.843073 8.448976 7.315931 7.203953 27 C 6.068448 12.016199 9.458718 8.654644 8.534520 28 C 6.772421 12.217506 9.308615 9.142593 9.036829 29 C 6.317466 11.272484 8.099627 8.405829 8.326054 30 C 5.007302 10.016770 6.901888 7.021647 6.957266 31 C 8.197109 13.525385 10.549648 10.567138 10.454178 32 H 8.313100 5.790851 5.449042 5.625592 6.169159 33 H 5.003987 5.987928 5.602738 2.745731 3.467446 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051662 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160997 7.703699 5.219985 5.078870 38 H 4.403131 10.885986 8.837955 7.163294 7.041561 39 H 6.757736 12.877553 10.486781 9.441646 9.307625 40 H 7.151211 11.623731 8.226447 9.034674 8.966665 41 H 4.954786 9.338854 5.956558 6.584770 6.550955 42 H 4.941122 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956991 4.649814 12.061122 16 C 4.470206 3.853104 3.557211 5.578962 12.911981 17 C 5.178092 4.480977 4.550522 6.622343 13.698514 18 C 5.895481 4.717086 5.055088 6.863037 13.665914 19 C 5.860533 4.238736 4.602385 6.137010 12.893875 20 C 5.214201 3.514190 3.594835 5.044138 12.106643 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993100 6.833120 2.306966 7.774264 24 C 8.886525 8.038811 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304383 10.509559 9.463864 3.719525 4.832095 27 C 12.622464 11.729911 10.730142 4.859847 3.508742 28 C 13.031860 11.915384 11.032619 5.061392 2.592652 29 C 12.183688 10.906111 10.122141 4.213288 3.512867 30 C 10.814996 9.586289 8.772268 2.828216 4.834914 31 C 14.435338 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265190 4.195265 3.663706 5.786940 13.148944 35 H 6.743888 5.627561 6.072824 7.771357 14.308610 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202006 8.891359 7.679847 3.344098 7.715644 38 H 11.149705 10.568019 9.436537 4.079266 5.631481 39 H 13.420508 12.634781 11.587287 5.824592 3.487690 40 H 12.681966 11.251503 10.573842 4.850749 3.494646 41 H 10.218867 8.839247 8.130346 2.460148 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573020 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571973 3.621956 23 C 8.843724 7.199054 5.653473 4.745035 5.856763 24 C 9.040725 7.621860 5.697486 4.798784 5.769159 25 C 10.401988 9.046221 7.014426 6.164965 7.040206 26 C 11.510803 10.015474 8.133147 7.304277 8.256467 27 C 12.775193 11.337675 9.367549 8.561608 9.448974 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079127 10.973288 8.709079 7.932569 8.576556 30 C 10.737165 9.603438 7.369319 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669984 7.917597 6.566550 5.691490 6.818111 38 H 11.482828 9.849072 8.174766 7.354093 8.401042 39 H 13.643147 12.122935 10.248003 9.452069 10.385121 40 H 12.469294 11.513921 9.161657 8.423487 8.942759 41 H 10.030845 9.058695 6.733121 5.941764 6.502277 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091053 5.468894 4.288817 23 C 6.445251 7.635358 8.231594 7.773588 6.665359 24 C 6.550290 7.636256 8.001429 7.379632 6.304620 25 C 7.853036 8.849480 9.092337 8.412445 7.412323 26 C 8.982919 10.014959 10.349875 9.736318 8.728779 27 C 10.205553 11.174507 11.417179 10.761955 9.809040 28 C 10.437107 11.304759 11.376385 10.632535 9.758428 29 C 9.487974 10.291953 10.249915 9.438576 8.604568 30 C 8.162772 9.024701 9.052534 8.257687 7.356572 31 C 11.795882 12.615279 12.624557 11.862842 11.039923 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300657 8.494425 9.169357 8.782911 7.692920 38 H 9.033715 10.134110 10.607303 10.078272 9.029980 39 H 11.092129 12.085078 12.387550 11.772858 10.809436 40 H 9.898391 10.604385 10.421366 9.550045 8.804914 41 H 7.487823 8.282176 8.197358 7.332355 6.468125 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648707 7.244076 8.689838 34 H 3.878484 4.604068 6.256839 6.591452 7.960653 35 H 6.018264 7.072418 9.157795 8.893056 9.919554 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884396 5.064706 4.657061 3.406995 40 H 6.949028 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933263 7.124244 43 H 2.775241 3.500329 5.244168 5.409437 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515984 13.763677 13.980689 12.974852 11.647488 33 H 9.546093 10.897206 11.455161 10.758737 9.388922 34 H 8.977060 10.256192 10.628419 9.791773 8.445409 35 H 11.173456 12.192723 12.096099 10.952443 9.811950 36 H 6.257393 7.325874 7.312100 6.215276 4.918279 37 H 2.893349 4.226968 5.274263 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326698 9.474891 9.586128 8.565907 7.281292 43 H 7.730575 8.979877 9.340416 8.529134 7.205105 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874028 4.162547 0.000000 34 H 12.014909 5.202389 3.817953 0.000000 35 H 13.299279 6.172360 7.344518 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834169 37 H 6.607026 10.723587 7.262117 7.003737 10.079386 38 H 4.580430 12.518282 9.275841 8.898412 11.461897 39 H 2.671523 14.650892 11.616949 11.075301 13.164850 40 H 2.675272 13.314460 11.386603 10.303000 11.063782 41 H 4.599810 10.895477 8.955312 7.883908 8.943198 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615627 2.225210 0.000000 39 H 8.328835 4.672845 2.454423 0.000000 40 H 6.535663 6.330951 4.959227 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497617 10.407583 8.903002 43 H 3.324282 6.077519 7.689541 9.801673 9.060999 41 42 43 41 H 0.000000 42 H 6.540945 0.000000 43 H 6.690940 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210608700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2728 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2512 1716. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000319 -0.000000043 -0.000000076 2 9 -0.000000659 -0.000000079 0.000000311 3 9 -0.000000493 0.000000146 -0.000000018 4 8 -0.000000064 0.000000109 -0.000000118 5 1 -0.000000083 0.000000005 -0.000000002 6 7 -0.000000517 0.000000443 -0.000000429 7 7 -0.000000601 0.000000380 -0.000000326 8 7 -0.000000394 0.000000361 -0.000000315 9 7 0.000000224 -0.000000064 0.000000027 10 7 0.000000977 -0.000000472 0.000000324 11 6 -0.000000667 0.000000423 -0.000000373 12 6 -0.000000340 0.000000383 -0.000000404 13 6 -0.000000272 0.000000273 -0.000000300 14 6 -0.000000170 0.000000159 -0.000000107 15 6 -0.000000407 0.000000038 0.000000021 16 6 -0.000000433 0.000000020 0.000000126 17 6 -0.000000620 0.000000013 0.000000232 18 6 -0.000000737 -0.000000031 0.000000294 19 6 -0.000000762 -0.000000026 0.000000134 20 6 -0.000000556 0.000000060 0.000000069 21 6 -0.000000073 0.000000052 -0.000000088 22 6 0.000000114 -0.000000012 0.000000031 23 6 0.000000505 -0.000000120 -0.000000003 24 6 0.000000421 -0.000000125 0.000000042 25 6 0.000000546 -0.000000205 0.000000107 26 6 0.000000764 -0.000000253 0.000000093 27 6 0.000000875 -0.000000344 0.000000152 28 6 0.000000767 -0.000000342 0.000000225 29 6 0.000000557 -0.000000279 0.000000209 30 6 0.000000450 -0.000000231 0.000000149 31 6 0.000000873 -0.000000399 0.000000314 32 1 -0.000000833 0.000000483 -0.000000383 33 1 -0.000000187 0.000000341 -0.000000395 34 1 -0.000000344 0.000000015 0.000000087 35 1 -0.000000867 -0.000000099 0.000000397 36 1 -0.000000166 0.000000057 -0.000000010 37 1 0.000000663 -0.000000150 -0.000000005 38 1 0.000000845 -0.000000238 0.000000052 39 1 0.000001039 -0.000000360 0.000000161 40 1 0.000000470 -0.000000302 0.000000274 41 1 0.000000276 -0.000000188 0.000000168 42 1 -0.000000336 0.000000295 -0.000000283 43 1 -0.000000105 0.000000306 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001039 RMS 0.000000380 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 0.000000011 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= -2.73D-11 DEPred=-3.26D-12 R= 8.36D+00 Trust test= 8.36D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00344 0.00452 0.00488 0.00894 Eigenvalues --- 0.01239 0.01505 0.01532 0.01705 0.01787 Eigenvalues --- 0.01822 0.01876 0.01983 0.02021 0.02059 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02249 Eigenvalues --- 0.02289 0.02299 0.02431 0.02481 0.02504 Eigenvalues --- 0.02571 0.03570 0.04649 0.04891 0.05333 Eigenvalues --- 0.05519 0.06174 0.06375 0.07281 0.07513 Eigenvalues --- 0.07941 0.08176 0.09480 0.12670 0.12978 Eigenvalues --- 0.15561 0.15666 0.15821 0.15981 0.15985 Eigenvalues --- 0.15997 0.16003 0.16009 0.16023 0.16121 Eigenvalues --- 0.16256 0.16731 0.19160 0.20726 0.22040 Eigenvalues --- 0.22672 0.22944 0.23262 0.23500 0.23697 Eigenvalues --- 0.23892 0.24458 0.24680 0.24846 0.24909 Eigenvalues --- 0.25059 0.25206 0.25406 0.25843 0.26052 Eigenvalues --- 0.27092 0.28446 0.31969 0.33456 0.34078 Eigenvalues --- 0.34371 0.34615 0.34958 0.35224 0.35323 Eigenvalues --- 0.35359 0.35378 0.35462 0.35548 0.35710 Eigenvalues --- 0.35876 0.35947 0.36415 0.36607 0.39442 Eigenvalues --- 0.40052 0.40633 0.40983 0.41812 0.42372 Eigenvalues --- 0.43265 0.43696 0.44600 0.45359 0.45531 Eigenvalues --- 0.46129 0.46532 0.46674 0.47001 0.48890 Eigenvalues --- 0.49372 0.50936 0.51559 0.52144 0.52195 Eigenvalues --- 0.53364 0.53783 0.54414 0.55960 0.56620 Eigenvalues --- 0.60054 0.66024 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.41847828D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.92801684D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89723 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 -0.00000 -0.00000 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-3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 -0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 0.00000 0.00000 0.00000 0.00000 1.98104 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 0.00000 0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 -0.00000 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0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05865 -0.00000 0.00000 -0.00003 -0.00003 -3.05868 D80 0.08222 -0.00000 0.00000 -0.00003 -0.00003 0.08219 D81 0.09582 -0.00000 0.00000 -0.00003 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-3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.582947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184436 5.341901 7.723888 2 9 0 -0.328879 7.423290 1.449474 3 9 0 2.957709 10.173409 4.813209 4 8 0 2.719063 5.928616 5.038505 5 1 0 1.768683 5.754290 5.013083 6 7 0 5.161030 6.085111 1.612893 7 7 0 4.922067 8.146534 2.519086 8 7 0 4.749612 7.189718 3.458747 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102150 9.172085 15.948276 11 6 0 5.165705 7.432959 1.435016 12 6 0 4.891461 5.970688 2.898519 13 6 0 4.419331 7.539641 4.816292 14 6 0 2.921004 7.321133 5.138649 15 6 0 2.018441 8.108157 4.122804 16 6 0 1.206825 7.407814 3.224553 17 6 0 0.446488 8.112696 2.301816 18 6 0 0.412208 9.511243 2.296262 19 6 0 1.251834 10.166427 3.164305 20 6 0 2.058520 9.501075 4.040547 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206130 7.113952 7.600575 23 6 0 1.742513 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090026 6.428870 12.153196 27 6 0 0.738486 6.903636 13.406870 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730481 9.168735 12.535514 30 6 0 1.081611 8.683771 11.286017 31 6 0 0.192910 8.772495 14.897273 32 1 0 5.360165 7.903630 0.480963 33 1 0 4.789288 5.054070 3.461047 34 1 0 1.200434 6.325463 3.177421 35 1 0 -0.315456 10.020241 1.666424 36 1 0 2.582195 8.914535 6.607938 37 1 0 1.573570 4.608204 9.957103 38 1 0 1.234912 5.361443 12.023375 39 1 0 0.606481 6.217298 14.236241 40 1 0 0.589298 10.232915 12.691116 41 1 0 1.219060 9.363426 10.452494 42 1 0 4.679702 8.586977 4.956607 43 1 0 5.002340 6.920861 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837890 5.653011 5.640110 4.209812 4.814432 7 N 6.515409 5.407364 3.637297 4.014954 4.678320 8 N 5.309047 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224029 10 N 9.356246 14.605648 11.591165 11.726143 11.608608 11 C 7.267076 5.494612 4.878269 4.608063 5.211550 12 C 5.568442 5.609077 5.006826 3.049693 3.777559 13 C 4.275386 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347239 3.638398 2.786631 2.499733 17 C 6.332190 1.342744 4.106077 4.174239 3.829001 18 C 7.069889 2.371879 3.640475 5.067218 4.830718 19 C 6.703402 3.600570 2.372539 4.860497 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397478 6.635871 4.446765 4.349516 24 C 2.561639 8.535721 6.096085 4.904037 4.844940 25 C 3.995035 9.758846 7.092428 6.362737 6.280249 26 C 4.690203 10.843055 8.448978 7.315931 7.203947 27 C 6.068448 12.016182 9.458719 8.654645 8.534516 28 C 6.772422 12.217502 9.308614 9.142594 9.036829 29 C 6.317467 11.272494 8.099623 8.405829 8.326060 30 C 5.007303 10.016780 6.901884 7.021647 6.957272 31 C 8.197110 13.525381 10.549646 10.567138 10.454178 32 H 8.313102 5.790852 5.449041 5.625592 6.169158 33 H 5.003990 5.987927 5.602737 2.745731 3.467446 34 H 4.754578 2.555352 4.535472 2.434616 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160992 7.703699 5.219985 5.078869 38 H 4.403131 10.885956 8.837960 7.163295 7.041551 39 H 6.757737 12.877529 10.486783 9.441646 9.307617 40 H 7.151212 11.623750 8.226440 9.034674 8.966673 41 H 4.954786 9.338877 5.956551 6.584771 6.550965 42 H 4.941125 6.224150 2.345760 3.304194 4.062184 43 H 3.919471 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649813 12.061121 16 C 4.470205 3.853105 3.557211 5.578960 12.911979 17 C 5.178091 4.480977 4.550522 6.622340 13.698510 18 C 5.895480 4.717087 5.055089 6.863035 13.665909 19 C 5.860533 4.238737 4.602385 6.137008 12.893871 20 C 5.214201 3.514190 3.594835 5.044137 12.106640 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483669 7.993103 6.833123 2.306966 7.774265 24 C 8.886526 8.038813 7.016730 1.344024 6.863079 25 C 10.307781 9.344275 8.378400 2.437870 5.391419 26 C 11.304390 10.509567 9.463874 3.719526 4.832095 27 C 12.622471 11.729918 10.730150 4.859848 3.508742 28 C 13.031861 11.915384 11.032620 5.061391 2.592652 29 C 12.183684 10.906104 10.122135 4.213287 3.512867 30 C 10.814991 9.586282 8.772262 2.828214 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265189 4.195265 3.663706 5.786938 13.148943 35 H 6.743887 5.627562 6.072824 7.771354 14.308605 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202009 8.891361 7.679849 3.344098 7.715646 38 H 11.149719 10.568034 9.436554 4.079268 5.631481 39 H 13.420518 12.634792 11.587299 5.824593 3.487690 40 H 12.681957 11.251492 10.573830 4.850748 3.494646 41 H 10.218857 8.839234 8.130332 2.460145 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573023 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968397 3.587646 2.570931 1.398591 17 C 4.846070 4.970115 4.736503 3.846742 2.405630 18 C 5.258968 5.741250 5.127845 4.378333 2.808004 19 C 5.077468 5.560734 4.434197 3.844459 2.396431 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621956 23 C 8.843726 7.199057 5.653476 4.745035 5.856761 24 C 9.040727 7.621862 5.697488 4.798784 5.769157 25 C 10.401989 9.046223 7.014428 6.164965 7.040205 26 C 11.510810 10.015483 8.133157 7.304279 8.256461 27 C 12.775200 11.337682 9.367558 8.561610 9.448969 28 C 13.041184 11.779343 9.628753 8.842432 9.595702 29 C 12.079122 10.973283 8.709072 7.932568 8.576558 30 C 10.737159 9.603432 7.369311 6.559747 7.247110 31 C 14.413723 13.186987 11.000397 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176478 34 H 4.470559 3.718512 3.810698 2.792514 2.177356 35 H 6.065534 6.710359 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193749 2.672818 37 H 9.669986 7.917599 6.566552 5.691490 6.818110 38 H 11.482842 9.849088 8.174785 7.354097 8.401034 39 H 13.643157 12.122946 10.248017 9.452071 10.385114 40 H 12.469284 11.513911 9.161644 8.423484 8.942763 41 H 10.030834 9.058684 6.733105 5.941761 6.502283 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671920 6.091051 5.468892 4.288816 23 C 6.445248 7.635353 8.231590 7.773585 6.665358 24 C 6.550287 7.636253 8.001425 7.379629 6.304618 25 C 7.853033 8.849476 9.092332 8.412441 7.412320 26 C 8.982908 10.014944 10.349861 9.736308 8.728774 27 C 10.205543 11.174494 11.417166 10.761945 9.809035 28 C 10.437104 11.304755 11.376381 10.632531 9.758426 29 C 9.487979 10.291960 10.249921 9.438578 8.604568 30 C 8.162778 9.024709 9.052541 8.257691 7.356573 31 C 11.795880 12.615276 12.624553 11.862838 11.039920 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293028 5.436812 6.354679 6.223973 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685100 37 H 7.300654 8.494421 9.169353 8.782907 7.692918 38 H 9.033697 10.134087 10.607281 10.078258 9.029973 39 H 11.092115 12.085058 12.387531 11.772845 10.809430 40 H 9.898401 10.604399 10.421380 9.550053 8.804916 41 H 7.487837 8.282195 8.197376 7.332366 6.468130 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471046 5.545565 4.967574 3.758866 2.422688 30 C 5.105727 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665158 5.296368 6.648711 7.244078 8.689841 34 H 3.878484 4.604066 6.256836 6.591449 7.960651 35 H 6.018263 7.072416 9.157790 8.893051 9.919549 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220105 4.855482 2.719775 2.747603 2.166067 39 H 8.167304 6.884398 5.064705 4.657061 3.406995 40 H 6.949024 6.185118 5.912609 4.627199 3.407022 41 H 4.468338 3.764025 4.060000 2.665937 2.147173 42 H 2.705602 3.908827 6.128625 5.933265 7.124246 43 H 2.775241 3.500331 5.244173 5.409441 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515991 13.763682 13.980689 12.974847 11.647482 33 H 9.546103 10.897215 11.455163 10.758733 9.388917 34 H 8.977049 10.256183 10.628417 9.791779 8.445416 35 H 11.173438 12.192706 12.096094 10.952450 9.811958 36 H 6.257395 7.325875 7.312099 6.215273 4.918275 37 H 2.893348 4.226969 5.274265 5.306359 4.314890 38 H 1.085010 2.130459 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326710 9.474901 9.586128 8.565898 7.281281 43 H 7.730591 8.979890 9.340419 8.529125 7.205095 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202389 3.817952 0.000000 35 H 13.299274 6.172360 7.344517 4.269943 0.000000 36 H 8.627974 6.802857 5.447695 4.514532 5.834169 37 H 6.607028 10.723589 7.262120 7.003734 10.079381 38 H 4.580430 12.518294 9.275857 8.898394 11.461870 39 H 2.671523 14.650901 11.616961 11.075287 13.164826 40 H 2.675272 13.314450 11.386594 10.303012 11.063799 41 H 4.599810 10.895466 8.955301 7.883923 8.943219 42 H 10.907913 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615632 2.225205 0.000000 39 H 8.328838 4.672844 2.454423 0.000000 40 H 6.535657 6.330955 4.959227 4.302660 0.000000 41 H 4.103687 4.794083 4.299278 4.958842 2.482748 42 H 2.689558 7.105184 8.497638 10.407599 8.902985 43 H 3.324281 6.077523 7.689569 9.801693 9.060982 41 42 43 41 H 0.000000 42 H 6.540924 0.000000 43 H 6.690918 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211098613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1380. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2943 974. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000323 -0.000000029 -0.000000081 2 9 -0.000000651 -0.000000072 0.000000318 3 9 -0.000000510 0.000000128 -0.000000032 4 8 -0.000000121 0.000000060 -0.000000115 5 1 -0.000000007 0.000000033 0.000000001 6 7 -0.000000512 0.000000416 -0.000000384 7 7 -0.000000624 0.000000389 -0.000000354 8 7 -0.000000380 0.000000324 -0.000000314 9 7 0.000000227 -0.000000117 0.000000013 10 7 0.000000972 -0.000000469 0.000000338 11 6 -0.000000654 0.000000483 -0.000000384 12 6 -0.000000365 0.000000353 -0.000000398 13 6 -0.000000238 0.000000263 -0.000000275 14 6 -0.000000186 0.000000142 -0.000000079 15 6 -0.000000389 0.000000089 0.000000051 16 6 -0.000000470 0.000000013 0.000000082 17 6 -0.000000650 -0.000000098 0.000000208 18 6 -0.000000766 -0.000000056 0.000000250 19 6 -0.000000661 0.000000073 0.000000236 20 6 -0.000000549 0.000000074 0.000000066 21 6 -0.000000091 0.000000023 -0.000000025 22 6 0.000000135 0.000000043 -0.000000028 23 6 0.000000502 -0.000000098 0.000000006 24 6 0.000000413 -0.000000116 0.000000040 25 6 0.000000551 -0.000000206 0.000000109 26 6 0.000000764 -0.000000251 0.000000106 27 6 0.000000882 -0.000000298 0.000000174 28 6 0.000000768 -0.000000339 0.000000219 29 6 0.000000538 -0.000000306 0.000000226 30 6 0.000000434 -0.000000217 0.000000183 31 6 0.000000894 -0.000000428 0.000000235 32 1 -0.000000830 0.000000488 -0.000000392 33 1 -0.000000190 0.000000360 -0.000000401 34 1 -0.000000342 0.000000019 0.000000088 35 1 -0.000000902 -0.000000078 0.000000366 36 1 -0.000000158 0.000000041 -0.000000023 37 1 0.000000663 -0.000000143 -0.000000010 38 1 0.000000858 -0.000000229 0.000000055 39 1 0.000001051 -0.000000350 0.000000148 40 1 0.000000465 -0.000000329 0.000000266 41 1 0.000000263 -0.000000196 0.000000170 42 1 -0.000000336 0.000000292 -0.000000283 43 1 -0.000000122 0.000000318 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001051 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 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-11 DEPred=-1.58D-12 R=-2.87D+01 Trust test=-2.87D+01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -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 -1 0 0 Eigenvalues --- 0.00070 0.00350 0.00448 0.00489 0.00886 Eigenvalues --- 0.01236 0.01507 0.01533 0.01704 0.01787 Eigenvalues --- 0.01821 0.01883 0.01970 0.02019 0.02061 Eigenvalues --- 0.02063 0.02069 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02263 Eigenvalues --- 0.02289 0.02299 0.02431 0.02481 0.02504 Eigenvalues --- 0.02569 0.03572 0.04646 0.04892 0.05335 Eigenvalues --- 0.05518 0.06197 0.06373 0.07287 0.07497 Eigenvalues --- 0.07942 0.08173 0.09475 0.12659 0.12985 Eigenvalues --- 0.15560 0.15665 0.15806 0.15979 0.15984 Eigenvalues --- 0.15997 0.16003 0.16009 0.16023 0.16119 Eigenvalues --- 0.16256 0.16751 0.19162 0.20740 0.22039 Eigenvalues --- 0.22682 0.22936 0.23251 0.23499 0.23695 Eigenvalues --- 0.23887 0.24461 0.24669 0.24849 0.24907 Eigenvalues --- 0.25059 0.25211 0.25410 0.25843 0.26060 Eigenvalues --- 0.27069 0.28459 0.31969 0.33459 0.34051 Eigenvalues --- 0.34371 0.34622 0.34957 0.35224 0.35322 Eigenvalues --- 0.35359 0.35379 0.35462 0.35549 0.35709 Eigenvalues --- 0.35875 0.35949 0.36399 0.36620 0.39453 Eigenvalues --- 0.40129 0.40592 0.40977 0.41815 0.42372 Eigenvalues --- 0.43290 0.43701 0.44579 0.45348 0.45518 Eigenvalues --- 0.46126 0.46538 0.46674 0.47026 0.48884 Eigenvalues --- 0.49366 0.50919 0.51536 0.52151 0.52253 Eigenvalues --- 0.53340 0.53764 0.54408 0.55964 0.56619 Eigenvalues --- 0.60035 0.65950 1.26325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.83641739D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.04873904D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 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0.00000 0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 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-3.13456 D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05868 0.00000 0.00000 0.00006 0.00006 -3.05863 D80 0.08219 0.00000 0.00000 0.00005 0.00005 0.08224 D81 0.09579 0.00000 0.00000 0.00006 0.00006 0.09585 D82 -3.04652 0.00000 0.00000 0.00006 0.00006 -3.04647 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.085223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184421 5.341901 7.723885 2 9 0 -0.328875 7.423319 1.449466 3 9 0 2.957726 10.173408 4.813213 4 8 0 2.719047 5.928616 5.038502 5 1 0 1.768666 5.754298 5.013079 6 7 0 5.161024 6.085095 1.612896 7 7 0 4.922073 8.146519 2.519090 8 7 0 4.749609 7.189704 3.458750 9 7 0 1.884174 7.712825 8.753834 10 7 0 -0.102150 9.172079 15.948278 11 6 0 5.165709 7.432943 1.435020 12 6 0 4.891451 5.970673 2.898521 13 6 0 4.419328 7.539628 4.816295 14 6 0 2.920999 7.321132 5.138648 15 6 0 2.018444 8.108164 4.122803 16 6 0 1.206825 7.407829 3.224549 17 6 0 0.446495 8.112717 2.301811 18 6 0 0.412227 9.511265 2.296258 19 6 0 1.251856 10.166442 3.164304 20 6 0 2.058534 9.501082 4.040548 21 6 0 2.569985 7.837819 6.475866 22 6 0 2.206124 7.113952 7.600574 23 6 0 1.742501 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090088 6.428875 12.153211 27 6 0 0.738549 6.903640 13.406885 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730420 9.168728 12.535501 30 6 0 1.081550 8.683765 11.286004 31 6 0 0.192910 8.772491 14.897275 32 1 0 5.360175 7.903614 0.480968 33 1 0 4.789270 5.054055 3.461048 34 1 0 1.200426 6.325478 3.177416 35 1 0 -0.315431 10.020269 1.666419 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573550 4.608206 9.957100 38 1 0 1.235029 5.361454 12.023400 39 1 0 0.606594 6.217306 14.236268 40 1 0 0.589189 10.232903 12.691093 41 1 0 1.218952 9.363417 10.452470 42 1 0 4.679707 8.586962 4.956611 43 1 0 5.002331 6.920843 5.503855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072291 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459221 4.580649 0.966570 0.000000 6 N 6.837886 5.653012 5.640111 4.209812 4.814433 7 N 6.515406 5.407363 3.637298 4.014954 4.678320 8 N 5.309043 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637749 4.768174 4.205248 4.224029 10 N 9.356245 14.605654 11.591168 11.726143 11.608607 11 C 7.267073 5.494612 4.878270 4.608062 5.211550 12 C 5.568438 5.609077 5.006827 3.049693 3.777560 13 C 4.275382 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046561 2.347239 3.638398 2.786632 2.499735 17 C 6.332195 1.342744 4.106077 4.174239 3.829002 18 C 7.069894 2.371879 3.640475 5.067218 4.830719 19 C 6.703406 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660185 4.206490 2.869202 2.955530 23 C 1.695887 8.397486 6.635871 4.446765 4.349517 24 C 2.561639 8.535728 6.096085 4.904036 4.844941 25 C 3.995034 9.758854 7.092429 6.362737 6.280250 26 C 4.690203 10.843087 8.448974 7.315931 7.203957 27 C 6.068448 12.016211 9.458717 8.654644 8.534524 28 C 6.772421 12.217509 9.308617 9.142593 9.036829 29 C 6.317466 11.272477 8.099630 8.405829 8.326051 30 C 5.007302 10.016761 6.901891 7.021647 6.957262 31 C 8.197108 13.525388 10.549649 10.567138 10.454177 32 H 8.313100 5.790851 5.449043 5.625592 6.169159 33 H 5.003986 5.987928 5.602738 2.745731 3.467447 34 H 4.754582 2.555353 4.535471 2.434616 2.004696 35 H 8.051664 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161000 7.703700 5.219985 5.078871 38 H 4.403130 10.886008 8.837952 7.163294 7.041569 39 H 6.757736 12.877573 10.486779 9.441647 9.307631 40 H 7.151211 11.623716 8.226452 9.034673 8.966658 41 H 4.954785 9.338835 5.956563 6.584770 6.550947 42 H 4.941121 6.224150 2.345760 3.304194 4.062184 43 H 3.919465 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809075 14.334616 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649815 12.061124 16 C 4.470206 3.853104 3.557211 5.578963 12.911983 17 C 5.178092 4.480977 4.550522 6.622344 13.698516 18 C 5.895481 4.717086 5.055088 6.863039 13.665917 19 C 5.860533 4.238736 4.602385 6.137012 12.893878 20 C 5.214202 3.514190 3.594835 5.044139 12.106645 21 C 5.782215 4.613426 3.778069 2.382246 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483666 7.993099 6.833118 2.306966 7.774263 24 C 8.886523 8.038810 7.016726 1.344024 6.863079 25 C 10.307778 9.344273 8.378397 2.437870 5.391418 26 C 11.304377 10.509552 9.463857 3.719524 4.832095 27 C 12.622459 11.729906 10.730136 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183692 10.906116 10.122145 4.213289 3.512867 30 C 10.814999 9.586294 8.772273 2.828217 4.834914 31 C 14.435338 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029078 34 H 4.265190 4.195265 3.663706 5.786941 13.148946 35 H 6.743888 5.627561 6.072824 7.771359 14.308614 36 H 6.293371 4.773211 4.194055 2.556602 9.721831 37 H 9.202006 8.891358 7.679846 3.344098 7.715642 38 H 11.149695 10.568008 9.436525 4.079264 5.631481 39 H 13.420500 12.634772 11.587278 5.824591 3.487690 40 H 12.681973 11.251512 10.573850 4.850751 3.494646 41 H 10.218875 8.839257 8.130356 2.460150 5.655601 42 H 4.203741 2.488823 2.049587 4.795626 12.001052 43 H 3.982866 3.227623 2.078127 4.573019 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668344 3.165822 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534200 3.582134 2.571973 3.621957 23 C 8.843723 7.199053 5.653472 4.745035 5.856765 24 C 9.040724 7.621858 5.697484 4.798784 5.769160 25 C 10.401987 9.046219 7.014425 6.164965 7.040208 26 C 11.510797 10.015468 8.133139 7.304276 8.256471 27 C 12.775189 11.337669 9.367542 8.561607 9.448978 28 C 13.041183 11.779340 9.628751 8.842432 9.595705 29 C 12.079131 10.973292 8.709085 7.932571 8.576555 30 C 10.737169 9.603442 7.369325 6.559750 7.247106 31 C 14.413724 13.186985 11.000396 10.236196 10.948204 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193748 2.672817 37 H 9.669984 7.917595 6.566549 5.691490 6.818113 38 H 11.482818 9.849061 8.174752 7.354090 8.401047 39 H 13.643139 12.122926 10.247993 9.452068 10.385126 40 H 12.469302 11.513928 9.161667 8.423489 8.942756 41 H 10.030854 9.058704 6.733133 5.941767 6.502272 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992541 4.257510 2.993126 22 C 4.498284 5.671923 6.091054 5.468895 4.288818 23 C 6.445253 7.635360 8.231597 7.773590 6.665361 24 C 6.550292 7.636259 8.001432 7.379634 6.304621 25 C 7.853038 8.849483 9.092340 8.412447 7.412324 26 C 8.982927 10.014970 10.349886 9.736325 8.728782 27 C 10.205560 11.174517 11.417189 10.761962 9.809043 28 C 10.437108 11.304761 11.376388 10.632537 9.758430 29 C 9.487970 10.291948 10.249911 9.438573 8.604567 30 C 8.162767 9.024695 9.052529 8.257684 7.356571 31 C 11.795884 12.615282 12.624560 11.862845 11.039924 32 H 5.002335 5.244372 5.510173 5.403606 5.111100 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300659 8.494428 9.169359 8.782912 7.692921 38 H 9.033728 10.134127 10.607319 10.078283 9.029984 39 H 11.092140 12.085093 12.387565 11.772868 10.809441 40 H 9.898383 10.604373 10.421356 9.550039 8.804912 41 H 7.487812 8.282161 8.197344 7.332346 6.468122 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471050 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790544 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700613 4.228950 32 H 6.612737 7.826901 9.881931 10.034136 11.375500 33 H 4.665158 5.296366 6.648705 7.244074 8.689837 34 H 3.878484 4.604068 6.256841 6.591454 7.960655 35 H 6.018264 7.072419 9.157798 8.893059 9.919558 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220098 4.855478 2.719777 2.747602 2.166067 39 H 8.167300 6.884396 5.064706 4.657061 3.406995 40 H 6.949030 6.185120 5.912606 4.627199 3.407022 41 H 4.468346 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128620 5.933261 7.124242 43 H 2.775240 3.500328 5.244166 5.409434 6.721833 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515979 13.763673 13.980689 12.974857 11.647492 33 H 9.546086 10.897200 11.455160 10.758740 9.388925 34 H 8.977068 10.256200 10.628420 9.791769 8.445404 35 H 11.173469 12.192735 12.096103 10.952437 9.811943 36 H 6.257391 7.325872 7.312100 6.215279 4.918282 37 H 2.893350 4.226968 5.274261 5.306353 4.314885 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326689 9.474884 9.586128 8.565914 7.281299 43 H 7.730563 8.979866 9.340415 8.529141 7.205113 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874027 4.162547 0.000000 34 H 12.014910 5.202389 3.817953 0.000000 35 H 13.299283 6.172359 7.344518 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834169 37 H 6.607024 10.723586 7.262115 7.003739 10.079388 38 H 4.580430 12.518272 9.275829 8.898426 11.461918 39 H 2.671523 14.650885 11.616940 11.075312 13.164869 40 H 2.675272 13.314467 11.386609 10.302991 11.063769 41 H 4.599810 10.895485 8.955320 7.883897 8.943181 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714264 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615623 2.225214 0.000000 39 H 8.328833 4.672846 2.454424 0.000000 40 H 6.535667 6.330948 4.959228 4.302660 0.000000 41 H 4.103700 4.794076 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497601 10.407571 8.903014 43 H 3.324282 6.077517 7.689520 9.801657 9.061012 41 42 43 41 H 0.000000 42 H 6.540961 0.000000 43 H 6.690957 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210214144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3202 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000000017 -0.000000058 2 9 -0.000000670 -0.000000091 0.000000300 3 9 -0.000000493 0.000000145 -0.000000010 4 8 -0.000000072 0.000000136 -0.000000112 5 1 -0.000000073 0.000000003 -0.000000001 6 7 -0.000000522 0.000000442 -0.000000447 7 7 -0.000000596 0.000000373 -0.000000313 8 7 -0.000000394 0.000000366 -0.000000345 9 7 0.000000216 -0.000000057 0.000000010 10 7 0.000000979 -0.000000471 0.000000323 11 6 -0.000000666 0.000000422 -0.000000375 12 6 -0.000000334 0.000000390 -0.000000376 13 6 -0.000000281 0.000000278 -0.000000291 14 6 -0.000000172 0.000000122 -0.000000103 15 6 -0.000000409 0.000000033 0.000000031 16 6 -0.000000420 0.000000017 0.000000136 17 6 -0.000000609 0.000000013 0.000000232 18 6 -0.000000755 -0.000000031 0.000000290 19 6 -0.000000762 0.000000008 0.000000133 20 6 -0.000000538 0.000000048 0.000000069 21 6 -0.000000078 0.000000067 -0.000000083 22 6 0.000000113 -0.000000037 0.000000017 23 6 0.000000510 -0.000000121 -0.000000021 24 6 0.000000438 -0.000000147 0.000000063 25 6 0.000000536 -0.000000200 0.000000104 26 6 0.000000759 -0.000000261 0.000000099 27 6 0.000000858 -0.000000324 0.000000157 28 6 0.000000765 -0.000000340 0.000000233 29 6 0.000000565 -0.000000287 0.000000238 30 6 0.000000455 -0.000000225 0.000000154 31 6 0.000000881 -0.000000413 0.000000283 32 1 -0.000000833 0.000000483 -0.000000387 33 1 -0.000000186 0.000000342 -0.000000396 34 1 -0.000000348 0.000000013 0.000000085 35 1 -0.000000871 -0.000000099 0.000000394 36 1 -0.000000164 0.000000050 -0.000000010 37 1 0.000000668 -0.000000141 -0.000000013 38 1 0.000000835 -0.000000234 0.000000050 39 1 0.000001037 -0.000000358 0.000000153 40 1 0.000000476 -0.000000307 0.000000271 41 1 0.000000283 -0.000000186 0.000000166 42 1 -0.000000337 0.000000288 -0.000000287 43 1 -0.000000105 0.000000307 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 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= -1.91D-11 DEPred=-5.09D-12 R= 3.76D+00 Trust test= 3.76D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00068 0.00350 0.00451 0.00488 0.00891 Eigenvalues --- 0.01238 0.01505 0.01533 0.01705 0.01787 Eigenvalues --- 0.01822 0.01874 0.01981 0.02021 0.02058 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02243 Eigenvalues --- 0.02290 0.02299 0.02432 0.02481 0.02504 Eigenvalues --- 0.02570 0.03571 0.04650 0.04892 0.05332 Eigenvalues --- 0.05518 0.06186 0.06374 0.07285 0.07513 Eigenvalues --- 0.07941 0.08175 0.09480 0.12668 0.12981 Eigenvalues --- 0.15561 0.15661 0.15817 0.15981 0.15984 Eigenvalues --- 0.15997 0.16003 0.16009 0.16024 0.16121 Eigenvalues --- 0.16254 0.16723 0.19163 0.20736 0.22040 Eigenvalues --- 0.22675 0.22943 0.23264 0.23491 0.23695 Eigenvalues --- 0.23888 0.24459 0.24681 0.24850 0.24909 Eigenvalues --- 0.25059 0.25206 0.25417 0.25842 0.26054 Eigenvalues --- 0.27088 0.28461 0.31962 0.33467 0.34070 Eigenvalues --- 0.34375 0.34620 0.34959 0.35225 0.35322 Eigenvalues --- 0.35359 0.35379 0.35461 0.35549 0.35710 Eigenvalues --- 0.35877 0.35950 0.36431 0.36611 0.39471 Eigenvalues --- 0.40087 0.40610 0.40984 0.41816 0.42373 Eigenvalues --- 0.43279 0.43683 0.44599 0.45359 0.45528 Eigenvalues --- 0.46123 0.46531 0.46677 0.47004 0.48892 Eigenvalues --- 0.49382 0.50907 0.51556 0.52149 0.52269 Eigenvalues --- 0.53332 0.53778 0.54409 0.55969 0.56623 Eigenvalues --- 0.60051 0.66015 1.26323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.35623099D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38645 0.61355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 -0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 -0.00000 0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 0.00000 -0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R28 2.59639 -0.00000 -0.00000 0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 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0.07856 D59 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 -0.00000 -0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 -0.00000 0.00000 -0.00000 0.00000 0.07407 D62 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 -0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 -0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 0.00000 -0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 -0.00000 -0.00000 0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 -0.00000 0.00000 -0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 -0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 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-0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 -0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.023442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184431 5.341901 7.723887 2 9 0 -0.328878 7.423301 1.449471 3 9 0 2.957716 10.173409 4.813211 4 8 0 2.719057 5.928616 5.038504 5 1 0 1.768677 5.754293 5.013082 6 7 0 5.161028 6.085105 1.612894 7 7 0 4.922069 8.146528 2.519087 8 7 0 4.749611 7.189712 3.458748 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948277 11 6 0 5.165706 7.432952 1.435017 12 6 0 4.891458 5.970682 2.898519 13 6 0 4.419330 7.539636 4.816293 14 6 0 2.921002 7.321133 5.138649 15 6 0 2.018442 8.108160 4.122804 16 6 0 1.206824 7.407820 3.224552 17 6 0 0.446491 8.112704 2.301814 18 6 0 0.412215 9.511252 2.296261 19 6 0 1.251843 10.166433 3.164305 20 6 0 2.058526 9.501078 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206128 7.113952 7.600575 23 6 0 1.742509 5.489932 9.354478 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090050 6.428872 12.153202 27 6 0 0.738511 6.903638 13.406875 28 6 0 0.555680 8.279163 13.604818 29 6 0 0.730457 9.168733 12.535509 30 6 0 1.081587 8.683769 11.286012 31 6 0 0.192910 8.772493 14.897274 32 1 0 5.360168 7.903624 0.480965 33 1 0 4.789282 5.054064 3.461047 34 1 0 1.200431 6.325469 3.177420 35 1 0 -0.315447 10.020252 1.666423 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573563 4.608205 9.957102 38 1 0 1.234957 5.361447 12.023385 39 1 0 0.606525 6.217301 14.236251 40 1 0 0.589255 10.232910 12.691107 41 1 0 1.219018 9.363423 10.452485 42 1 0 4.679705 8.586971 4.956609 43 1 0 5.002337 6.920853 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072287 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837888 5.653012 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205248 4.224028 10 N 9.356245 14.605649 11.591166 11.726143 11.608608 11 C 7.267075 5.494612 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499734 17 C 6.332192 1.342744 4.106077 4.174239 3.829001 18 C 7.069891 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811660 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397481 6.635871 4.446765 4.349516 24 C 2.561639 8.535723 6.096085 4.904036 4.844940 25 C 3.995035 9.758848 7.092428 6.362737 6.280249 26 C 4.690203 10.843066 8.448977 7.315931 7.203951 27 C 6.068448 12.016192 9.458718 8.654644 8.534519 28 C 6.772421 12.217504 9.308615 9.142593 9.036829 29 C 6.317466 11.272486 8.099626 8.405829 8.326056 30 C 5.007302 10.016772 6.901887 7.021647 6.957268 31 C 8.197109 13.525383 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602738 2.745731 3.467446 34 H 4.754580 2.555353 4.535472 2.434616 2.004695 35 H 8.051660 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160995 7.703700 5.219985 5.078870 38 H 4.403131 10.885976 8.837957 7.163294 7.041557 39 H 6.757737 12.877545 10.486781 9.441646 9.307622 40 H 7.151211 11.623736 8.226445 9.034674 8.966667 41 H 4.954786 9.338860 5.956556 6.584770 6.550958 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919468 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956991 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550522 6.622341 13.698512 18 C 5.895481 4.717086 5.055089 6.863036 13.665911 19 C 5.860533 4.238736 4.602385 6.137009 12.893873 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613425 3.778069 2.382246 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483668 7.993101 6.833121 2.306966 7.774264 24 C 8.886525 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378399 2.437870 5.391418 26 C 11.304385 10.509561 9.463868 3.719525 4.832095 27 C 12.622466 11.729913 10.730144 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183687 10.906109 10.122139 4.213288 3.512867 30 C 10.814994 9.586287 8.772267 2.828216 4.834914 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627561 6.072824 7.771355 14.308607 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202007 8.891360 7.679848 3.344098 7.715645 38 H 11.149710 10.568024 9.436543 4.079267 5.631481 39 H 13.420512 12.634784 11.587291 5.824592 3.487690 40 H 12.681963 11.251500 10.573838 4.850749 3.494646 41 H 10.218864 8.839243 8.130342 2.460147 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582135 2.571974 3.621956 23 C 8.843724 7.199055 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697487 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510805 10.015477 8.133150 7.304277 8.256465 27 C 12.775196 11.337677 9.367552 8.561609 9.448972 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079126 10.973287 8.709077 7.932569 8.576556 30 C 10.737163 9.603436 7.369317 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669985 7.917598 6.566551 5.691490 6.818111 38 H 11.482833 9.849078 8.174772 7.354094 8.401039 39 H 13.643150 12.122939 10.248008 9.452070 10.385118 40 H 12.469291 11.513918 9.161653 8.423486 8.942760 41 H 10.030842 9.058692 6.733116 5.941763 6.502278 42 H 3.737588 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091052 5.468893 4.288816 23 C 6.445250 7.635356 8.231592 7.773587 6.665359 24 C 6.550289 7.636254 8.001427 7.379631 6.304619 25 C 7.853035 8.849478 9.092334 8.412443 7.412322 26 C 8.982915 10.014953 10.349870 9.736314 8.728777 27 C 10.205549 11.174502 11.417174 10.761951 9.809038 28 C 10.437105 11.304757 11.376383 10.632533 9.758427 29 C 9.487974 10.291955 10.249916 9.438575 8.604567 30 C 8.162773 9.024703 9.052535 8.257688 7.356572 31 C 11.795881 12.615277 12.624554 11.862840 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300655 8.494423 9.169355 8.782909 7.692919 38 H 9.033709 10.134102 10.607295 10.078267 9.029977 39 H 11.092124 12.085071 12.387543 11.772853 10.809434 40 H 9.898393 10.604388 10.421369 9.550047 8.804914 41 H 7.487826 8.282181 8.197363 7.332357 6.468126 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471048 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375501 33 H 4.665158 5.296368 6.648709 7.244077 8.689840 34 H 3.878484 4.604067 6.256837 6.591451 7.960652 35 H 6.018263 7.072417 9.157793 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220103 4.855481 2.719776 2.747602 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185119 5.912608 4.627199 3.407022 41 H 4.468341 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128623 5.933264 7.124245 43 H 2.775241 3.500330 5.244170 5.409438 6.721837 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515986 13.763679 13.980689 12.974851 11.647486 33 H 9.546097 10.897209 11.455162 10.758736 9.388921 34 H 8.977056 10.256189 10.628418 9.791774 8.445411 35 H 11.173449 12.192716 12.096096 10.952444 9.811951 36 H 6.257393 7.325874 7.312099 6.215275 4.918278 37 H 2.893349 4.226969 5.274264 5.306357 4.314888 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326702 9.474895 9.586128 8.565905 7.281289 43 H 7.730580 8.979881 9.340418 8.529132 7.205103 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817953 0.000000 35 H 13.299276 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262118 7.003735 10.079383 38 H 4.580430 12.518286 9.275846 8.898406 11.461888 39 H 2.671523 14.650895 11.616953 11.075296 13.164842 40 H 2.675272 13.314456 11.386601 10.303003 11.063786 41 H 4.599810 10.895474 8.955309 7.883912 8.943203 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615629 2.225208 0.000000 39 H 8.328836 4.672845 2.454423 0.000000 40 H 6.535661 6.330952 4.959227 4.302660 0.000000 41 H 4.103693 4.794080 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497624 10.407588 8.902997 43 H 3.324282 6.077520 7.689550 9.801680 9.060995 41 42 43 41 H 0.000000 42 H 6.540939 0.000000 43 H 6.690934 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210882322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2035 767. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.90D-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 0.000000314 -0.000000029 -0.000000058 2 9 -0.000000659 -0.000000080 0.000000312 3 9 -0.000000497 0.000000145 -0.000000017 4 8 -0.000000068 0.000000108 -0.000000116 5 1 -0.000000069 0.000000014 -0.000000003 6 7 -0.000000517 0.000000436 -0.000000421 7 7 -0.000000597 0.000000387 -0.000000329 8 7 -0.000000394 0.000000347 -0.000000328 9 7 0.000000214 -0.000000081 0.000000053 10 7 0.000000977 -0.000000473 0.000000322 11 6 -0.000000668 0.000000438 -0.000000378 12 6 -0.000000344 0.000000375 -0.000000389 13 6 -0.000000260 0.000000269 -0.000000288 14 6 -0.000000190 0.000000123 -0.000000109 15 6 -0.000000393 0.000000048 0.000000037 16 6 -0.000000446 0.000000015 0.000000107 17 6 -0.000000626 -0.000000021 0.000000228 18 6 -0.000000756 -0.000000044 0.000000277 19 6 -0.000000728 0.000000017 0.000000169 20 6 -0.000000547 0.000000071 0.000000063 21 6 -0.000000075 0.000000049 -0.000000054 22 6 0.000000126 -0.000000020 -0.000000003 23 6 0.000000503 -0.000000103 -0.000000007 24 6 0.000000428 -0.000000135 0.000000040 25 6 0.000000546 -0.000000210 0.000000103 26 6 0.000000770 -0.000000248 0.000000086 27 6 0.000000883 -0.000000355 0.000000148 28 6 0.000000772 -0.000000350 0.000000207 29 6 0.000000553 -0.000000274 0.000000195 30 6 0.000000442 -0.000000238 0.000000153 31 6 0.000000866 -0.000000390 0.000000337 32 1 -0.000000831 0.000000486 -0.000000389 33 1 -0.000000188 0.000000345 -0.000000397 34 1 -0.000000344 0.000000012 0.000000086 35 1 -0.000000880 -0.000000090 0.000000382 36 1 -0.000000165 0.000000058 -0.000000014 37 1 0.000000666 -0.000000135 -0.000000016 38 1 0.000000850 -0.000000228 0.000000056 39 1 0.000001044 -0.000000357 0.000000165 40 1 0.000000464 -0.000000303 0.000000276 41 1 0.000000271 -0.000000188 0.000000169 42 1 -0.000000337 0.000000301 -0.000000284 43 1 -0.000000110 0.000000309 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000380 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 0.000000007 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= -2.41D-11 DEPred=-8.02D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00359 0.00447 0.00489 0.00881 Eigenvalues --- 0.01233 0.01506 0.01533 0.01703 0.01787 Eigenvalues --- 0.01821 0.01884 0.01964 0.02019 0.02060 Eigenvalues --- 0.02063 0.02069 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02263 Eigenvalues --- 0.02289 0.02299 0.02432 0.02481 0.02504 Eigenvalues --- 0.02568 0.03575 0.04648 0.04893 0.05335 Eigenvalues --- 0.05517 0.06191 0.06374 0.07290 0.07505 Eigenvalues --- 0.07941 0.08174 0.09473 0.12655 0.12990 Eigenvalues --- 0.15561 0.15664 0.15797 0.15978 0.15983 Eigenvalues --- 0.15997 0.16003 0.16009 0.16023 0.16118 Eigenvalues --- 0.16255 0.16767 0.19170 0.20725 0.22037 Eigenvalues --- 0.22687 0.22930 0.23243 0.23489 0.23694 Eigenvalues --- 0.23885 0.24461 0.24668 0.24848 0.24906 Eigenvalues --- 0.25059 0.25211 0.25418 0.25842 0.26065 Eigenvalues --- 0.27056 0.28467 0.31959 0.33462 0.34022 Eigenvalues --- 0.34369 0.34623 0.34960 0.35225 0.35324 Eigenvalues --- 0.35358 0.35378 0.35462 0.35549 0.35707 Eigenvalues --- 0.35877 0.35951 0.36380 0.36629 0.39428 Eigenvalues --- 0.40114 0.40577 0.40966 0.41810 0.42373 Eigenvalues --- 0.43287 0.43690 0.44574 0.45351 0.45533 Eigenvalues --- 0.46126 0.46535 0.46674 0.47015 0.48898 Eigenvalues --- 0.49340 0.50907 0.51525 0.52152 0.52283 Eigenvalues --- 0.53285 0.53765 0.54405 0.55966 0.56616 Eigenvalues --- 0.60025 0.65913 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.97262044D-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= 6.87781759D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 -0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 -0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 -0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 -0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 -0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12940 D5 -2.89982 0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 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0.00000 0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 -0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 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-3.13456 D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D78 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05866 0.00000 0.00000 0.00001 0.00001 -3.05865 D80 0.08221 0.00000 0.00000 0.00001 0.00001 0.08223 D81 0.09581 0.00000 0.00000 0.00002 0.00002 0.09583 D82 -3.04650 0.00000 0.00000 0.00002 0.00002 -3.04649 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00000 -0.00000 3.13264 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.586540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184427 5.341901 7.723886 2 9 0 -0.328877 7.423309 1.449469 3 9 0 2.957721 10.173408 4.813212 4 8 0 2.719053 5.928616 5.038503 5 1 0 1.768673 5.754295 5.013081 6 7 0 5.161026 6.085100 1.612895 7 7 0 4.922071 8.146524 2.519088 8 7 0 4.749610 7.189709 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172081 15.948277 11 6 0 5.165707 7.432948 1.435018 12 6 0 4.891455 5.970678 2.898520 13 6 0 4.419329 7.539633 4.816294 14 6 0 2.921001 7.321132 5.138649 15 6 0 2.018443 8.108162 4.122804 16 6 0 1.206824 7.407824 3.224551 17 6 0 0.446493 8.112710 2.301813 18 6 0 0.412220 9.511258 2.296261 19 6 0 1.251848 10.166437 3.164305 20 6 0 2.058529 9.501079 4.040548 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206126 7.113952 7.600574 23 6 0 1.742506 5.489932 9.354477 24 6 0 1.633561 6.829453 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090066 6.428873 12.153206 27 6 0 0.738527 6.903639 13.406879 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730441 9.168731 12.535505 30 6 0 1.081571 8.683767 11.286008 31 6 0 0.192910 8.772492 14.897274 32 1 0 5.360171 7.903619 0.480966 33 1 0 4.789277 5.054060 3.461048 34 1 0 1.200428 6.325473 3.177418 35 1 0 -0.315440 10.020260 1.666422 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573558 4.608205 9.957101 38 1 0 1.234988 5.361450 12.023391 39 1 0 0.606555 6.217304 14.236258 40 1 0 0.589226 10.232907 12.691100 41 1 0 1.218989 9.363420 10.452478 42 1 0 4.679706 8.586967 4.956610 43 1 0 5.002334 6.920849 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837888 5.653013 5.640110 4.209812 4.814433 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224028 10 N 9.356245 14.605651 11.591167 11.726143 11.608607 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609078 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046560 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703405 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660183 4.206490 2.869203 2.955530 23 C 1.695887 8.397483 6.635871 4.446765 4.349517 24 C 2.561639 8.535725 6.096085 4.904036 4.844940 25 C 3.995035 9.758850 7.092428 6.362737 6.280249 26 C 4.690203 10.843075 8.448976 7.315931 7.203953 27 C 6.068448 12.016200 9.458718 8.654644 8.534521 28 C 6.772421 12.217506 9.308616 9.142593 9.036828 29 C 6.317466 11.272482 8.099628 8.405829 8.326053 30 C 5.007302 10.016767 6.901889 7.021647 6.957265 31 C 8.197109 13.525384 10.549648 10.567138 10.454178 32 H 8.313100 5.790852 5.449042 5.625592 6.169158 33 H 5.003987 5.987929 5.602738 2.745731 3.467447 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109061 5.808796 36 H 3.763944 6.108020 2.224146 3.376028 3.632150 37 H 2.428728 9.160997 7.703700 5.219985 5.078870 38 H 4.403131 10.885989 8.837955 7.163294 7.041562 39 H 6.757736 12.877556 10.486780 9.441647 9.307626 40 H 7.151211 11.623727 8.226448 9.034674 8.966663 41 H 4.954786 9.338848 5.956559 6.584770 6.550953 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579913 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649814 12.061122 16 C 4.470206 3.853104 3.557212 5.578961 12.911981 17 C 5.178092 4.480977 4.550522 6.622342 13.698513 18 C 5.895482 4.717086 5.055089 6.863037 13.665913 19 C 5.860534 4.238736 4.602385 6.137010 12.893875 20 C 5.214202 3.514190 3.594835 5.044138 12.106643 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993100 6.833120 2.306966 7.774264 24 C 8.886525 8.038811 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304382 10.509557 9.463863 3.719525 4.832095 27 C 12.622463 11.729910 10.730141 4.859847 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183689 10.906112 10.122142 4.213288 3.512867 30 C 10.814997 9.586290 8.772270 2.828216 4.834915 31 C 14.435339 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265190 4.195265 3.663706 5.786940 13.148944 35 H 6.743888 5.627561 6.072824 7.771357 14.308609 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202007 8.891359 7.679847 3.344098 7.715644 38 H 11.149703 10.568017 9.436535 4.079265 5.631481 39 H 13.420507 12.634779 11.587286 5.824592 3.487690 40 H 12.681968 11.251505 10.573844 4.850750 3.494646 41 H 10.218869 8.839249 8.130348 2.460148 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001053 43 H 3.982866 3.227623 2.078127 4.573021 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668344 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843724 7.199054 5.653474 4.745035 5.856763 24 C 9.040725 7.621860 5.697486 4.798784 5.769159 25 C 10.401988 9.046221 7.014426 6.164965 7.040206 26 C 11.510802 10.015473 8.133145 7.304277 8.256467 27 C 12.775193 11.337674 9.367548 8.561608 9.448975 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079128 10.973289 8.709081 7.932570 8.576556 30 C 10.737166 9.603439 7.369320 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268658 2.911254 2.193748 2.672817 37 H 9.669985 7.917597 6.566550 5.691490 6.818111 38 H 11.482826 9.849070 8.174764 7.354092 8.401042 39 H 13.643145 12.122933 10.248002 9.452069 10.385121 40 H 12.469296 11.513922 9.161659 8.423487 8.942758 41 H 10.030847 9.058697 6.733124 5.941765 6.502275 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445251 7.635357 8.231594 7.773588 6.665359 24 C 6.550290 7.636256 8.001428 7.379632 6.304620 25 C 7.853036 8.849480 9.092336 8.412445 7.412322 26 C 8.982920 10.014960 10.349876 9.736318 8.728779 27 C 10.205554 11.174508 11.417180 10.761955 9.809040 28 C 10.437106 11.304758 11.376385 10.632534 9.758428 29 C 9.487972 10.291951 10.249913 9.438574 8.604567 30 C 8.162770 9.024699 9.052532 8.257686 7.356572 31 C 11.795882 12.615279 12.624556 11.862842 11.039922 32 H 5.002335 5.244372 5.510173 5.403607 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250599 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300657 8.494425 9.169357 8.782910 7.692920 38 H 9.033717 10.134113 10.607305 10.078274 9.029980 39 H 11.092131 12.085080 12.387552 11.772859 10.809437 40 H 9.898388 10.604381 10.421363 9.550043 8.804912 41 H 7.487820 8.282172 8.197354 7.332352 6.468124 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800240 7.748912 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648707 7.244076 8.689839 34 H 3.878484 4.604067 6.256839 6.591452 7.960653 35 H 6.018263 7.072417 9.157795 8.893055 9.919554 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719777 2.747602 2.166067 39 H 8.167302 6.884396 5.064706 4.657061 3.406995 40 H 6.949028 6.185120 5.912607 4.627199 3.407022 41 H 4.468343 3.764028 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933263 7.124244 43 H 2.775241 3.500329 5.244168 5.409437 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515983 13.763676 13.980689 12.974853 11.647488 33 H 9.546092 10.897205 11.455162 10.758738 9.388923 34 H 8.977061 10.256193 10.628419 9.791772 8.445408 35 H 11.173457 12.192724 12.096098 10.952440 9.811947 36 H 6.257392 7.325873 7.312100 6.215277 4.918279 37 H 2.893349 4.226968 5.274263 5.306355 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326697 9.474890 9.586128 8.565909 7.281293 43 H 7.730573 8.979875 9.340417 8.529136 7.205108 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817954 0.000000 35 H 13.299279 6.172360 7.344519 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003737 10.079385 38 H 4.580430 12.518280 9.275839 8.898414 11.461900 39 H 2.671523 14.650891 11.616948 11.075303 13.164853 40 H 2.675272 13.314461 11.386604 10.302997 11.063778 41 H 4.599810 10.895479 8.955314 7.883905 8.943193 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615626 2.225211 0.000000 39 H 8.328835 4.672845 2.454424 0.000000 40 H 6.535664 6.330950 4.959227 4.302660 0.000000 41 H 4.103696 4.794078 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497614 10.407581 8.903005 43 H 3.324282 6.077519 7.689537 9.801670 9.061003 41 42 43 41 H 0.000000 42 H 6.540949 0.000000 43 H 6.690944 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210471030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3339 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2937 852. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000000004 -0.000000091 2 9 -0.000000681 -0.000000097 0.000000287 3 9 -0.000000557 0.000000092 -0.000000066 4 8 -0.000000083 0.000000111 -0.000000116 5 1 -0.000000055 0.000000017 -0.000000001 6 7 -0.000000518 0.000000437 -0.000000414 7 7 -0.000000599 0.000000391 -0.000000328 8 7 -0.000000386 0.000000337 -0.000000349 9 7 0.000000227 -0.000000063 -0.000000004 10 7 0.000000975 -0.000000468 0.000000331 11 6 -0.000000669 0.000000441 -0.000000376 12 6 -0.000000347 0.000000372 -0.000000377 13 6 -0.000000259 0.000000284 -0.000000272 14 6 -0.000000204 0.000000112 -0.000000084 15 6 -0.000000412 0.000000126 0.000000014 16 6 -0.000000420 0.000000005 0.000000141 17 6 -0.000000622 -0.000000051 0.000000228 18 6 -0.000000748 0.000000014 0.000000280 19 6 -0.000000679 -0.000000049 0.000000229 20 6 -0.000000509 0.000000107 0.000000078 21 6 -0.000000080 0.000000062 -0.000000041 22 6 0.000000138 -0.000000011 -0.000000038 23 6 0.000000508 -0.000000123 -0.000000008 24 6 0.000000419 -0.000000128 0.000000081 25 6 0.000000543 -0.000000181 0.000000099 26 6 0.000000757 -0.000000254 0.000000119 27 6 0.000000856 -0.000000261 0.000000182 28 6 0.000000766 -0.000000328 0.000000226 29 6 0.000000549 -0.000000328 0.000000270 30 6 0.000000440 -0.000000215 0.000000186 31 6 0.000000903 -0.000000445 0.000000205 32 1 -0.000000832 0.000000486 -0.000000389 33 1 -0.000000187 0.000000352 -0.000000401 34 1 -0.000000348 0.000000011 0.000000082 35 1 -0.000000896 -0.000000088 0.000000371 36 1 -0.000000164 0.000000032 -0.000000014 37 1 0.000000660 -0.000000167 0.000000007 38 1 0.000000846 -0.000000251 0.000000047 39 1 0.000001041 -0.000000356 0.000000145 40 1 0.000000476 -0.000000327 0.000000265 41 1 0.000000279 -0.000000190 0.000000164 42 1 -0.000000341 0.000000285 -0.000000290 43 1 -0.000000110 0.000000312 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001041 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 Search for a local minimum. Step number 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= 3.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00068 0.00351 0.00450 0.00489 0.00888 Eigenvalues --- 0.01236 0.01506 0.01533 0.01704 0.01787 Eigenvalues --- 0.01822 0.01879 0.01978 0.02020 0.02061 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02251 Eigenvalues --- 0.02290 0.02299 0.02433 0.02481 0.02505 Eigenvalues --- 0.02570 0.03572 0.04649 0.04893 0.05339 Eigenvalues --- 0.05518 0.06179 0.06374 0.07281 0.07507 Eigenvalues --- 0.07936 0.08176 0.09478 0.12655 0.12965 Eigenvalues --- 0.15561 0.15664 0.15813 0.15980 0.15983 Eigenvalues --- 0.15998 0.16003 0.16009 0.16025 0.16119 Eigenvalues --- 0.16256 0.16734 0.19172 0.20727 0.22040 Eigenvalues --- 0.22685 0.22941 0.23258 0.23485 0.23691 Eigenvalues --- 0.23884 0.24462 0.24672 0.24854 0.24909 Eigenvalues --- 0.25058 0.25208 0.25423 0.25843 0.26063 Eigenvalues --- 0.27074 0.28467 0.31953 0.33467 0.34070 Eigenvalues --- 0.34376 0.34622 0.34958 0.35225 0.35322 Eigenvalues --- 0.35359 0.35380 0.35461 0.35549 0.35713 Eigenvalues --- 0.35874 0.35948 0.36431 0.36618 0.39437 Eigenvalues --- 0.40092 0.40611 0.40991 0.41819 0.42372 Eigenvalues --- 0.43265 0.43711 0.44580 0.45353 0.45525 Eigenvalues --- 0.46118 0.46531 0.46675 0.47000 0.48918 Eigenvalues --- 0.49336 0.50885 0.51525 0.52152 0.52263 Eigenvalues --- 0.53316 0.53788 0.54412 0.55976 0.56619 Eigenvalues --- 0.60044 0.65995 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.48829038D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.80437651D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 -0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 0.00000 0.00000 0.00000 0.00000 1.98104 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 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-3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 -0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00001 -0.00001 -3.12176 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05865 -0.00000 0.00000 -0.00004 -0.00004 -3.05869 D80 0.08223 -0.00000 0.00000 -0.00004 -0.00004 0.08218 D81 0.09583 -0.00000 0.00000 -0.00005 -0.00005 0.09578 D82 -3.04649 -0.00000 0.00000 -0.00005 -0.00005 -3.04653 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.080251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184439 5.341901 7.723889 2 9 0 -0.328879 7.423285 1.449473 3 9 0 2.957705 10.173409 4.813209 4 8 0 2.719064 5.928616 5.038506 5 1 0 1.768685 5.754289 5.013083 6 7 0 5.161031 6.085113 1.612893 7 7 0 4.922067 8.146536 2.519086 8 7 0 4.749612 7.189720 3.458747 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102149 9.172085 15.948276 11 6 0 5.165705 7.432961 1.435016 12 6 0 4.891462 5.970690 2.898518 13 6 0 4.419330 7.539643 4.816292 14 6 0 2.921004 7.321133 5.138649 15 6 0 2.018440 8.108156 4.122804 16 6 0 1.206825 7.407812 3.224553 17 6 0 0.446488 8.112692 2.301815 18 6 0 0.412206 9.511240 2.296261 19 6 0 1.251831 10.166425 3.164304 20 6 0 2.058518 9.501074 4.040547 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206131 7.113952 7.600575 23 6 0 1.742515 5.489932 9.354479 24 6 0 1.633564 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090017 6.428869 12.153194 27 6 0 0.738478 6.903636 13.406868 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730490 9.168736 12.535516 30 6 0 1.081619 8.683771 11.286019 31 6 0 0.192911 8.772495 14.897274 32 1 0 5.360165 7.903633 0.480963 33 1 0 4.789289 5.054072 3.461047 34 1 0 1.200436 6.325461 3.177422 35 1 0 -0.315458 10.020236 1.666423 36 1 0 2.582194 8.914536 6.607938 37 1 0 1.573573 4.608204 9.957103 38 1 0 1.234896 5.361441 12.023371 39 1 0 0.606466 6.217297 14.236238 40 1 0 0.589314 10.232916 12.691119 41 1 0 1.219075 9.363428 10.452498 42 1 0 4.679701 8.586980 4.956607 43 1 0 5.002340 6.920863 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459219 4.580649 0.966570 0.000000 6 N 6.837890 5.653010 5.640109 4.209812 4.814432 7 N 6.515409 5.407365 3.637297 4.014955 4.678321 8 N 5.309047 5.466516 3.734688 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205247 4.224029 10 N 9.356246 14.605649 11.591164 11.726143 11.608609 11 C 7.267076 5.494612 4.878269 4.608063 5.211550 12 C 5.568442 5.609075 5.006826 3.049693 3.777559 13 C 4.275386 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347240 3.638398 2.786631 2.499733 17 C 6.332190 1.342744 4.106077 4.174239 3.829000 18 C 7.069889 2.371879 3.640475 5.067218 4.830718 19 C 6.703402 3.600570 2.372539 4.860497 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397478 6.635871 4.446765 4.349515 24 C 2.561639 8.535721 6.096085 4.904037 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843052 8.448978 7.315931 7.203946 27 C 6.068449 12.016180 9.458719 8.654644 8.534515 28 C 6.772422 12.217503 9.308614 9.142594 9.036829 29 C 6.317467 11.272498 8.099623 8.405830 8.326061 30 C 5.007303 10.016784 6.901884 7.021648 6.957273 31 C 8.197110 13.525382 10.549645 10.567138 10.454179 32 H 8.313102 5.790852 5.449041 5.625593 6.169159 33 H 5.003990 5.987925 5.602737 2.745730 3.467445 34 H 4.754578 2.555353 4.535471 2.434616 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108022 2.224146 3.376029 3.632150 37 H 2.428727 9.160992 7.703700 5.219985 5.078869 38 H 4.403131 10.885950 8.837961 7.163295 7.041548 39 H 6.757737 12.877524 10.486784 9.441646 9.307616 40 H 7.151212 11.623757 8.226439 9.034674 8.966675 41 H 4.954787 9.338884 5.956550 6.584771 6.550968 42 H 4.941125 6.224150 2.345760 3.304194 4.062184 43 H 3.919471 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579912 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398184 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649813 12.061121 16 C 4.470204 3.853105 3.557211 5.578960 12.911979 17 C 5.178089 4.480978 4.550522 6.622341 13.698511 18 C 5.895479 4.717087 5.055088 6.863035 13.665910 19 C 5.860531 4.238736 4.602384 6.137009 12.893871 20 C 5.214200 3.514189 3.594834 5.044137 12.106640 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993103 6.833123 2.306966 7.774265 24 C 8.886527 8.038813 7.016730 1.344024 6.863079 25 C 10.307781 9.344276 8.378400 2.437870 5.391419 26 C 11.304392 10.509568 9.463876 3.719526 4.832095 27 C 12.622472 11.729919 10.730151 4.859848 3.508742 28 C 13.031861 11.915384 11.032620 5.061391 2.592652 29 C 12.183682 10.906102 10.122133 4.213287 3.512867 30 C 10.814989 9.586280 8.772260 2.828214 4.834914 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265188 4.195266 3.663706 5.786939 13.148944 35 H 6.743885 5.627562 6.072823 7.771355 14.308606 36 H 6.293370 4.773211 4.194055 2.556602 9.721828 37 H 9.202009 8.891361 7.679849 3.344098 7.715647 38 H 11.149722 10.568038 9.436558 4.079269 5.631481 39 H 13.420521 12.634794 11.587302 5.824593 3.487690 40 H 12.681955 11.251488 10.573827 4.850747 3.494646 41 H 10.218854 8.839230 8.130328 2.460144 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001051 43 H 3.982867 3.227622 2.078127 4.573023 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193491 3.784428 2.562891 1.570340 0.000000 16 C 4.344630 3.968396 3.587646 2.570931 1.398591 17 C 4.846070 4.970113 4.736503 3.846742 2.405630 18 C 5.258967 5.741249 5.127845 4.378333 2.808004 19 C 5.077467 5.560733 4.434197 3.844459 2.396431 20 C 4.551977 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571973 3.621956 23 C 8.843726 7.199057 5.653476 4.745035 5.856762 24 C 9.040727 7.621862 5.697489 4.798784 5.769158 25 C 10.401989 9.046223 7.014428 6.164965 7.040205 26 C 11.510812 10.015485 8.133159 7.304279 8.256461 27 C 12.775201 11.337684 9.367559 8.561610 9.448969 28 C 13.041184 11.779343 9.628752 8.842432 9.595702 29 C 12.079120 10.973282 8.709070 7.932567 8.576559 30 C 10.737157 9.603431 7.369309 6.559747 7.247111 31 C 14.413723 13.186987 11.000397 10.236195 10.948201 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176477 34 H 4.470559 3.718511 3.810698 2.792514 2.177356 35 H 6.065533 6.710358 6.204292 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193749 2.672818 37 H 9.669986 7.917599 6.566552 5.691490 6.818110 38 H 11.482845 9.849091 8.174789 7.354098 8.401033 39 H 13.643159 12.122949 10.248020 9.452072 10.385113 40 H 12.469281 11.513909 9.161640 8.423483 8.942765 41 H 10.030831 9.058681 6.733100 5.941760 6.502285 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445248 7.635353 8.231590 7.773585 6.665358 24 C 6.550288 7.636253 8.001425 7.379629 6.304619 25 C 7.853034 8.849476 9.092333 8.412442 7.412321 26 C 8.982907 10.014942 10.349859 9.736307 8.728774 27 C 10.205542 11.174492 11.417164 10.761944 9.809035 28 C 10.437105 11.304756 11.376381 10.632531 9.758426 29 C 9.487981 10.291963 10.249924 9.438580 8.604569 30 C 8.162781 9.024713 9.052545 8.257693 7.356574 31 C 11.795880 12.615277 12.624553 11.862838 11.039920 32 H 5.002335 5.244371 5.510172 5.403605 5.111098 33 H 4.293026 5.436810 6.354678 6.223972 5.250596 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150119 1.088701 2.172882 3.397316 36 H 3.950842 4.873078 4.863688 3.898167 2.685100 37 H 7.300654 8.494421 9.169353 8.782908 7.692918 38 H 9.033694 10.134082 10.607277 10.078256 9.029972 39 H 11.092113 12.085055 12.387527 11.772843 10.809429 40 H 9.898405 10.604404 10.421385 9.550056 8.804917 41 H 7.487841 8.282201 8.197382 7.332370 6.468131 42 H 4.056022 5.019259 5.113042 4.178192 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033863 4.737234 3.023271 2.510416 1.401608 27 C 7.229516 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471046 5.545565 4.967574 3.758866 2.422688 30 C 5.105726 4.160692 3.790547 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665157 5.296368 6.648711 7.244079 8.689841 34 H 3.878484 4.604067 6.256836 6.591450 7.960651 35 H 6.018263 7.072416 9.157790 8.893051 9.919549 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220106 4.855483 2.719775 2.747603 2.166068 39 H 8.167305 6.884398 5.064705 4.657061 3.406995 40 H 6.949023 6.185117 5.912609 4.627199 3.407022 41 H 4.468337 3.764025 4.060001 2.665937 2.147173 42 H 2.705602 3.908827 6.128625 5.933265 7.124246 43 H 2.775241 3.500331 5.244173 5.409441 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515992 13.763684 13.980689 12.974845 11.647480 33 H 9.546105 10.897216 11.455163 10.758732 9.388915 34 H 8.977048 10.256181 10.628418 9.791782 8.445419 35 H 11.173436 12.192704 12.096095 10.952454 9.811962 36 H 6.257395 7.325875 7.312098 6.215272 4.918274 37 H 2.893348 4.226969 5.274266 5.306360 4.314891 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326712 9.474903 9.586128 8.565895 7.281278 43 H 7.730594 8.979893 9.340418 8.529123 7.205092 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014908 5.202390 3.817950 0.000000 35 H 13.299275 6.172359 7.344516 4.269943 0.000000 36 H 8.627974 6.802857 5.447695 4.514533 5.834169 37 H 6.607029 10.723589 7.262120 7.003734 10.079381 38 H 4.580430 12.518297 9.275861 8.898390 11.461865 39 H 2.671523 14.650903 11.616964 11.075284 13.164822 40 H 2.675272 13.314447 11.386592 10.303015 11.063805 41 H 4.599810 10.895463 8.955298 7.883928 8.943227 42 H 10.907912 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130622 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615634 2.225204 0.000000 39 H 8.328839 4.672844 2.454423 0.000000 40 H 6.535656 6.330956 4.959227 4.302660 0.000000 41 H 4.103685 4.794084 4.299278 4.958842 2.482748 42 H 2.689558 7.105184 8.497643 10.407602 8.902980 43 H 3.324281 6.077523 7.689575 9.801698 9.060977 41 42 43 41 H 0.000000 42 H 6.540918 0.000000 43 H 6.690912 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211395892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000038 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2191 1850. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000317 -0.000000058 -0.000000048 2 9 -0.000000637 -0.000000059 0.000000335 3 9 -0.000000456 0.000000171 0.000000006 4 8 -0.000000128 0.000000049 -0.000000113 5 1 -0.000000004 0.000000027 0.000000002 6 7 -0.000000516 0.000000414 -0.000000384 7 7 -0.000000631 0.000000378 -0.000000356 8 7 -0.000000394 0.000000327 -0.000000277 9 7 0.000000211 -0.000000115 0.000000073 10 7 0.000000969 -0.000000468 0.000000345 11 6 -0.000000643 0.000000476 -0.000000397 12 6 -0.000000354 0.000000365 -0.000000426 13 6 -0.000000236 0.000000255 -0.000000284 14 6 -0.000000151 0.000000170 -0.000000120 15 6 -0.000000383 0.000000035 0.000000071 16 6 -0.000000481 0.000000022 0.000000070 17 6 -0.000000649 -0.000000090 0.000000205 18 6 -0.000000771 -0.000000082 0.000000251 19 6 -0.000000689 0.000000130 0.000000187 20 6 -0.000000604 0.000000031 0.000000053 21 6 -0.000000090 0.000000027 -0.000000041 22 6 0.000000121 0.000000020 -0.000000004 23 6 0.000000499 -0.000000079 0.000000006 24 6 0.000000416 -0.000000134 0.000000009 25 6 0.000000555 -0.000000234 0.000000112 26 6 0.000000772 -0.000000252 0.000000082 27 6 0.000000902 -0.000000378 0.000000146 28 6 0.000000766 -0.000000350 0.000000230 29 6 0.000000544 -0.000000261 0.000000165 30 6 0.000000439 -0.000000227 0.000000159 31 6 0.000000876 -0.000000398 0.000000303 32 1 -0.000000831 0.000000487 -0.000000388 33 1 -0.000000191 0.000000359 -0.000000398 34 1 -0.000000341 0.000000025 0.000000089 35 1 -0.000000891 -0.000000084 0.000000376 36 1 -0.000000155 0.000000058 -0.000000026 37 1 0.000000669 -0.000000111 -0.000000032 38 1 0.000000858 -0.000000203 0.000000063 39 1 0.000001051 -0.000000349 0.000000156 40 1 0.000000460 -0.000000310 0.000000273 41 1 0.000000259 -0.000000196 0.000000175 42 1 -0.000000331 0.000000296 -0.000000278 43 1 -0.000000127 0.000000317 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001051 RMS 0.000000381 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 0.000000021 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -5.87D-11 DEPred=-3.08D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00072 0.00349 0.00445 0.00489 0.00882 Eigenvalues --- 0.01235 0.01507 0.01533 0.01703 0.01787 Eigenvalues --- 0.01821 0.01887 0.01969 0.02019 0.02061 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02270 Eigenvalues --- 0.02289 0.02299 0.02432 0.02481 0.02505 Eigenvalues --- 0.02568 0.03577 0.04645 0.04893 0.05334 Eigenvalues --- 0.05515 0.06185 0.06373 0.07281 0.07494 Eigenvalues --- 0.07938 0.08175 0.09476 0.12656 0.12984 Eigenvalues --- 0.15560 0.15662 0.15804 0.15978 0.15981 Eigenvalues --- 0.15997 0.16003 0.16009 0.16024 0.16117 Eigenvalues --- 0.16254 0.16753 0.19160 0.20719 0.22038 Eigenvalues --- 0.22688 0.22934 0.23247 0.23480 0.23688 Eigenvalues --- 0.23885 0.24462 0.24668 0.24851 0.24906 Eigenvalues --- 0.25059 0.25210 0.25427 0.25842 0.26066 Eigenvalues --- 0.27066 0.28467 0.31950 0.33461 0.34032 Eigenvalues --- 0.34370 0.34626 0.34957 0.35225 0.35323 Eigenvalues --- 0.35359 0.35380 0.35462 0.35550 0.35708 Eigenvalues --- 0.35877 0.35951 0.36392 0.36626 0.39429 Eigenvalues --- 0.40120 0.40593 0.40971 0.41818 0.42374 Eigenvalues --- 0.43272 0.43707 0.44585 0.45352 0.45527 Eigenvalues --- 0.46119 0.46536 0.46679 0.47018 0.48910 Eigenvalues --- 0.49358 0.50877 0.51539 0.52152 0.52258 Eigenvalues --- 0.53267 0.53778 0.54416 0.55993 0.56629 Eigenvalues --- 0.60033 0.65944 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-7.82601076D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19562180D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 -0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 -0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 -0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 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0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 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-3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12175 D78 0.00754 0.00000 0.00000 0.00001 0.00001 0.00755 D79 -3.05869 0.00000 0.00000 0.00008 0.00008 -3.05861 D80 0.08218 0.00000 0.00000 0.00008 0.00008 0.08226 D81 0.09578 0.00000 0.00000 0.00008 0.00008 0.09586 D82 -3.04653 0.00000 0.00000 0.00008 0.00008 -3.04645 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00001 -0.00001 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.020707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184416 5.341901 7.723884 2 9 0 -0.328873 7.423326 1.449462 3 9 0 2.957730 10.173408 4.813214 4 8 0 2.719043 5.928616 5.038502 5 1 0 1.768661 5.754300 5.013078 6 7 0 5.161022 6.085091 1.612897 7 7 0 4.922076 8.146515 2.519092 8 7 0 4.749608 7.189700 3.458751 9 7 0 1.884173 7.712825 8.753835 10 7 0 -0.102149 9.172078 15.948280 11 6 0 5.165711 7.432939 1.435022 12 6 0 4.891448 5.970669 2.898522 13 6 0 4.419327 7.539625 4.816296 14 6 0 2.920997 7.321132 5.138648 15 6 0 2.018445 8.108166 4.122802 16 6 0 1.206825 7.407832 3.224547 17 6 0 0.446498 8.112723 2.301808 18 6 0 0.412232 9.511271 2.296256 19 6 0 1.251861 10.166446 3.164303 20 6 0 2.058537 9.501084 4.040548 21 6 0 2.569983 7.837819 6.475866 22 6 0 2.206121 7.113952 7.600574 23 6 0 1.742498 5.489933 9.354476 24 6 0 1.633559 6.829454 9.735286 25 6 0 1.264057 7.309500 11.076763 26 6 0 1.090105 6.428876 12.153215 27 6 0 0.738566 6.903641 13.406889 28 6 0 0.555681 8.279161 13.604820 29 6 0 0.730404 9.168726 12.535498 30 6 0 1.081534 8.683764 11.286001 31 6 0 0.192911 8.772489 14.897276 32 1 0 5.360178 7.903609 0.480970 33 1 0 4.789264 5.054051 3.461049 34 1 0 1.200424 6.325482 3.177414 35 1 0 -0.315424 10.020277 1.666416 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573545 4.608206 9.957099 38 1 0 1.235060 5.361457 12.023407 39 1 0 0.606624 6.217308 14.236275 40 1 0 0.589160 10.232900 12.691087 41 1 0 1.218924 9.363415 10.452464 42 1 0 4.679708 8.586959 4.956613 43 1 0 5.002328 6.920838 5.503857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072293 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459222 4.580649 0.966570 0.000000 6 N 6.837885 5.653011 5.640112 4.209811 4.814433 7 N 6.515405 5.407363 3.637299 4.014954 4.678321 8 N 5.309042 5.466516 3.734690 2.865160 3.655455 9 N 2.602349 7.637751 4.768174 4.205248 4.224029 10 N 9.356244 14.605658 11.591169 11.726142 11.608607 11 C 7.267073 5.494611 4.878271 4.608062 5.211551 12 C 5.568437 5.609077 5.006828 3.049693 3.777560 13 C 4.275381 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543959 3.622934 2.371529 2.465721 2.528966 16 C 5.046563 2.347240 3.638398 2.786632 2.499735 17 C 6.332197 1.342744 4.106077 4.174239 3.829003 18 C 7.069896 2.371879 3.640475 5.067218 4.830720 19 C 6.703407 3.600570 2.372539 4.860498 4.811661 20 C 5.557123 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817208 2.893050 2.394429 2.668879 22 C 1.776469 6.660186 4.206490 2.869202 2.955530 23 C 1.695887 8.397490 6.635871 4.446765 4.349518 24 C 2.561639 8.535731 6.096085 4.904036 4.844942 25 C 3.995034 9.758858 7.092429 6.362737 6.280250 26 C 4.690202 10.843097 8.448973 7.315931 7.203960 27 C 6.068448 12.016221 9.458716 8.654644 8.534526 28 C 6.772420 12.217513 9.308617 9.142593 9.036829 29 C 6.317465 11.272475 8.099632 8.405828 8.326049 30 C 5.007301 10.016758 6.901893 7.021646 6.957260 31 C 8.197108 13.525391 10.549650 10.567137 10.454178 32 H 8.313099 5.790851 5.449044 5.625592 6.169159 33 H 5.003984 5.987927 5.602738 2.745731 3.467446 34 H 4.754584 2.555353 4.535472 2.434616 2.004696 35 H 8.051666 2.606032 4.543052 6.109062 5.808797 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.161003 7.703700 5.219985 5.078872 38 H 4.403130 10.886023 8.837949 7.163294 7.041574 39 H 6.757736 12.877586 10.486777 9.441647 9.307635 40 H 7.151210 11.623709 8.226454 9.034673 8.966655 41 H 4.954785 9.338826 5.956566 6.584769 6.550942 42 H 4.941120 6.224149 2.345760 3.304194 4.062184 43 H 3.919463 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023730 6.949026 6.043367 0.000000 10 N 15.579911 14.374898 13.544655 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809074 14.334615 13 C 3.595489 2.428625 1.440299 4.686279 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317293 2.956991 4.649816 12.061125 16 C 4.470205 3.853104 3.557211 5.578965 12.911985 17 C 5.178091 4.480976 4.550522 6.622347 13.698519 18 C 5.895481 4.717086 5.055088 6.863041 13.665920 19 C 5.860534 4.238737 4.602385 6.137014 12.893881 20 C 5.214202 3.514191 3.594836 5.044140 12.106646 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853550 4.861045 1.338772 8.902145 23 C 8.483664 7.993098 6.833117 2.306966 7.774263 24 C 8.886522 8.038810 7.016725 1.344024 6.863079 25 C 10.307777 9.344273 8.378396 2.437870 5.391418 26 C 11.304373 10.509549 9.463853 3.719523 4.832095 27 C 12.622455 11.729903 10.730132 4.859847 3.508742 28 C 13.031858 11.915384 11.032618 5.061392 2.592652 29 C 12.183694 10.906119 10.122148 4.213290 3.512867 30 C 10.815001 9.586297 8.772276 2.828218 4.834914 31 C 14.435337 13.265606 12.414047 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452468 33 H 2.148700 3.235468 2.136018 6.597136 14.029076 34 H 4.265189 4.195264 3.663705 5.786943 13.148947 35 H 6.743887 5.627561 6.072823 7.771362 14.308619 36 H 6.293372 4.773212 4.194056 2.556602 9.721831 37 H 9.202004 8.891358 7.679845 3.344098 7.715641 38 H 11.149688 10.568001 9.436517 4.079263 5.631482 39 H 13.420495 12.634767 11.587272 5.824590 3.487690 40 H 12.681976 11.251518 10.573855 4.850752 3.494646 41 H 10.218879 8.839263 8.130362 2.460151 5.655602 42 H 4.203741 2.488823 2.049587 4.795625 12.001052 43 H 3.982866 3.227623 2.078127 4.573017 11.841019 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970115 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165822 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431912 22 C 6.846528 5.534200 3.582133 2.571973 3.621958 23 C 8.843722 7.199051 5.653471 4.745035 5.856766 24 C 9.040724 7.621857 5.697483 4.798784 5.769161 25 C 10.401986 9.046218 7.014423 6.164965 7.040209 26 C 11.510793 10.015463 8.133133 7.304275 8.256474 27 C 12.775186 11.337665 9.367538 8.561607 9.448981 28 C 13.041183 11.779339 9.628750 8.842432 9.595707 29 C 12.079134 10.973293 8.709087 7.932572 8.576555 30 C 10.737171 9.603444 7.369328 6.559751 7.247105 31 C 14.413724 13.186984 11.000396 10.236196 10.948205 32 H 1.081463 3.130579 4.451150 5.289882 4.946915 33 H 3.147317 1.080308 2.855105 3.382959 4.176479 34 H 4.470558 3.718512 3.810698 2.792514 2.177356 35 H 6.065533 6.710359 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193749 2.672817 37 H 9.669983 7.917594 6.566548 5.691490 6.818114 38 H 11.482811 9.849053 8.174743 7.354088 8.401051 39 H 13.643134 12.122920 10.247987 9.452067 10.385130 40 H 12.469306 11.513932 9.161672 8.423490 8.942754 41 H 10.030859 9.058708 6.733140 5.941768 6.502269 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691218 4.992541 4.257511 2.993126 22 C 4.498285 5.671925 6.091055 5.468896 4.288818 23 C 6.445255 7.635363 8.231600 7.773592 6.665362 24 C 6.550294 7.636262 8.001434 7.379636 6.304622 25 C 7.853040 8.849486 9.092343 8.412450 7.412325 26 C 8.982933 10.014978 10.349894 9.736330 8.728785 27 C 10.205566 11.174525 11.417197 10.761967 9.809046 28 C 10.437111 11.304765 11.376392 10.632540 9.758431 29 C 9.487968 10.291946 10.249909 9.438573 8.604568 30 C 8.162766 9.024693 9.052527 8.257683 7.356571 31 C 11.795886 12.615285 12.624564 11.862847 11.039926 32 H 5.002334 5.244371 5.510173 5.403607 5.111100 33 H 4.293028 5.436812 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300661 8.494430 9.169362 8.782914 7.692922 38 H 9.033736 10.134139 10.607331 10.078290 9.029987 39 H 11.092148 12.085104 12.387575 11.772875 10.809444 40 H 9.898379 10.604368 10.421351 9.550037 8.804911 41 H 7.487806 8.282153 8.197337 7.332342 6.468120 42 H 4.056021 5.019258 5.113042 4.178191 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550686 1.471915 0.000000 26 C 6.033858 4.737232 3.023271 2.510415 1.401608 27 C 7.229512 5.992599 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471051 5.545567 4.967571 3.758866 2.422688 30 C 5.105732 4.160694 3.790543 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700613 4.228950 32 H 6.612737 7.826901 9.881930 10.034135 11.375500 33 H 4.665157 5.296365 6.648703 7.244072 8.689835 34 H 3.878485 4.604070 6.256843 6.591456 7.960657 35 H 6.018265 7.072421 9.157802 8.893062 9.919562 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220096 4.855477 2.719778 2.747601 2.166067 39 H 8.167299 6.884395 5.064706 4.657061 3.406995 40 H 6.949032 6.185121 5.912605 4.627199 3.407022 41 H 4.468348 3.764030 4.059996 2.665938 2.147173 42 H 2.705602 3.908824 6.128619 5.933260 7.124241 43 H 2.775240 3.500326 5.244163 5.409432 6.721831 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515976 13.763670 13.980689 12.974859 11.647494 33 H 9.546081 10.897195 11.455158 10.758742 9.388927 34 H 8.977074 10.256205 10.628422 9.791767 8.445402 35 H 11.173479 12.192745 12.096107 10.952436 9.811941 36 H 6.257389 7.325871 7.312101 6.215280 4.918283 37 H 2.893351 4.226968 5.274260 5.306352 4.314884 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874256 3.398948 2.148391 1.084244 42 H 8.326683 9.474879 9.586127 8.565918 7.281304 43 H 7.730555 8.979859 9.340413 8.529145 7.205117 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874026 4.162546 0.000000 34 H 12.014912 5.202389 3.817952 0.000000 35 H 13.299288 6.172359 7.344518 4.269943 0.000000 36 H 8.627977 6.802859 5.447696 4.514532 5.834169 37 H 6.607023 10.723586 7.262113 7.003741 10.079392 38 H 4.580430 12.518266 9.275820 8.898435 11.461931 39 H 2.671523 14.650880 11.616933 11.075320 13.164881 40 H 2.675272 13.314472 11.386612 10.302987 11.063764 41 H 4.599810 10.895490 8.955324 7.883891 8.943173 42 H 10.907913 4.578360 3.837988 4.515002 6.150702 43 H 10.714263 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615621 2.225216 0.000000 39 H 8.328831 4.672846 2.454424 0.000000 40 H 6.535670 6.330946 4.959228 4.302660 0.000000 41 H 4.103704 4.794074 4.299278 4.958843 2.482748 42 H 2.689560 7.105180 8.497591 10.407564 8.903022 43 H 3.324282 6.077515 7.689507 9.801647 9.061020 41 42 43 41 H 0.000000 42 H 6.540970 0.000000 43 H 6.690967 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551693 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2209766629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3003 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000310 -0.000000008 -0.000000030 2 9 -0.000000682 -0.000000103 0.000000284 3 9 -0.000000533 0.000000115 -0.000000036 4 8 -0.000000109 0.000000105 -0.000000111 5 1 -0.000000033 0.000000016 0.000000002 6 7 -0.000000528 0.000000438 -0.000000414 7 7 -0.000000614 0.000000401 -0.000000325 8 7 -0.000000386 0.000000346 -0.000000340 9 7 0.000000209 -0.000000059 0.000000024 10 7 0.000000975 -0.000000465 0.000000342 11 6 -0.000000653 0.000000422 -0.000000376 12 6 -0.000000340 0.000000367 -0.000000395 13 6 -0.000000276 0.000000282 -0.000000288 14 6 -0.000000161 0.000000115 -0.000000117 15 6 -0.000000405 0.000000081 0.000000047 16 6 -0.000000408 0.000000007 0.000000156 17 6 -0.000000630 -0.000000065 0.000000213 18 6 -0.000000774 -0.000000015 0.000000263 19 6 -0.000000701 0.000000078 0.000000201 20 6 -0.000000497 0.000000043 0.000000086 21 6 -0.000000088 0.000000089 -0.000000075 22 6 0.000000116 -0.000000054 -0.000000015 23 6 0.000000511 -0.000000084 -0.000000026 24 6 0.000000439 -0.000000204 0.000000087 25 6 0.000000534 -0.000000206 0.000000098 26 6 0.000000761 -0.000000249 0.000000087 27 6 0.000000850 -0.000000306 0.000000158 28 6 0.000000760 -0.000000330 0.000000249 29 6 0.000000567 -0.000000302 0.000000253 30 6 0.000000452 -0.000000233 0.000000176 31 6 0.000000902 -0.000000442 0.000000207 32 1 -0.000000834 0.000000487 -0.000000383 33 1 -0.000000185 0.000000354 -0.000000400 34 1 -0.000000349 0.000000010 0.000000083 35 1 -0.000000894 -0.000000086 0.000000376 36 1 -0.000000161 0.000000048 -0.000000010 37 1 0.000000674 -0.000000113 -0.000000031 38 1 0.000000828 -0.000000221 0.000000055 39 1 0.000001037 -0.000000351 0.000000144 40 1 0.000000479 -0.000000319 0.000000268 41 1 0.000000284 -0.000000185 0.000000172 42 1 -0.000000337 0.000000284 -0.000000287 43 1 -0.000000111 0.000000312 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000380 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 0.000000020 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= 8.87D-11 DEPred=-1.02D-11 R=-8.69D+00 Trust test=-8.69D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00349 0.00448 0.00488 0.00890 Eigenvalues --- 0.01238 0.01506 0.01533 0.01704 0.01787 Eigenvalues --- 0.01823 0.01876 0.01983 0.02021 0.02057 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02246 Eigenvalues --- 0.02290 0.02300 0.02434 0.02481 0.02505 Eigenvalues --- 0.02571 0.03571 0.04650 0.04893 0.05333 Eigenvalues --- 0.05515 0.06183 0.06375 0.07281 0.07506 Eigenvalues --- 0.07937 0.08175 0.09482 0.12671 0.12983 Eigenvalues --- 0.15560 0.15654 0.15819 0.15980 0.15981 Eigenvalues --- 0.15997 0.16003 0.16009 0.16026 0.16119 Eigenvalues --- 0.16252 0.16706 0.19157 0.20730 0.22040 Eigenvalues --- 0.22682 0.22944 0.23270 0.23475 0.23691 Eigenvalues --- 0.23880 0.24460 0.24672 0.24855 0.24910 Eigenvalues --- 0.25059 0.25205 0.25434 0.25841 0.26058 Eigenvalues --- 0.27085 0.28470 0.31945 0.33460 0.34073 Eigenvalues --- 0.34377 0.34615 0.34956 0.35225 0.35325 Eigenvalues --- 0.35359 0.35381 0.35461 0.35550 0.35707 Eigenvalues --- 0.35880 0.35955 0.36451 0.36603 0.39469 Eigenvalues --- 0.40118 0.40637 0.40997 0.41816 0.42375 Eigenvalues --- 0.43258 0.43722 0.44602 0.45360 0.45514 Eigenvalues --- 0.46116 0.46535 0.46681 0.47006 0.48907 Eigenvalues --- 0.49410 0.50847 0.51549 0.52151 0.52209 Eigenvalues --- 0.53263 0.53789 0.54421 0.55998 0.56624 Eigenvalues --- 0.60050 0.66040 1.26323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.01938323D-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: 0.43540 0.56460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 0.00000 2.53984 R15 2.19675 0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 -0.00000 -0.00000 0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 -0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 -0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 -0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 -0.00000 0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 -0.00000 0.00000 1.91498 A6 2.10872 -0.00000 -0.00000 0.00000 -0.00000 2.10872 A7 2.25887 0.00000 -0.00000 0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 -0.00000 0.00000 2.01273 A10 2.15019 0.00000 -0.00000 0.00000 0.00000 2.15019 A11 2.12025 -0.00000 -0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 -0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 -0.00000 -0.00000 0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 0.00000 0.00000 -0.00000 0.00000 1.83703 A22 1.94608 -0.00000 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0.00000 0.00000 0.00000 -3.13488 D41 1.98103 0.00000 0.00000 0.00000 0.00000 1.98104 D42 -1.09780 -0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 0.00000 0.00000 -2.18811 D44 1.01624 0.00000 0.00000 0.00000 0.00000 1.01624 D45 0.10894 -0.00000 -0.00000 -0.00000 -0.00000 0.10893 D46 -3.01886 -0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D47 -1.94750 -0.00000 -0.00000 -0.00000 -0.00000 -1.94750 D48 1.20789 -0.00000 -0.00000 -0.00000 -0.00000 1.20789 D49 2.23457 -0.00000 -0.00000 -0.00000 -0.00000 2.23457 D50 -0.89322 -0.00000 -0.00000 -0.00000 -0.00000 -0.89322 D51 -3.10488 -0.00000 -0.00000 0.00000 -0.00000 -3.10488 D52 -0.03761 -0.00000 -0.00000 0.00000 -0.00000 -0.03761 D53 -0.02426 -0.00000 -0.00000 0.00000 -0.00000 -0.02426 D54 3.04301 0.00000 -0.00000 0.00000 -0.00000 3.04301 D55 0.06305 -0.00000 0.00000 0.00000 0.00000 0.06305 D56 -3.12500 0.00000 0.00000 -0.00000 0.00000 -3.12500 D57 -3.01657 -0.00000 0.00000 0.00000 0.00000 -3.01657 D58 0.07856 0.00000 0.00000 -0.00000 0.00000 0.07856 D59 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 -0.00000 -0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 -0.00000 0.00000 0.00000 0.00000 0.07407 D62 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 -0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 -0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 0.00000 -0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 -0.00000 -0.00000 0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 -0.00000 0.00000 0.00000 -3.07644 D74 0.01035 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 -0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12175 -0.00000 -0.00001 -0.00000 -0.00001 -3.12176 D78 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D79 -3.05861 -0.00000 -0.00004 -0.00000 -0.00004 -3.05866 D80 0.08226 -0.00000 -0.00004 -0.00000 -0.00004 0.08222 D81 0.09586 -0.00000 -0.00005 -0.00000 -0.00005 0.09582 D82 -3.04645 -0.00000 -0.00005 -0.00000 -0.00005 -3.04650 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.01074 -0.00000 -0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 -0.00001 -0.00000 -0.00001 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 -0.00000 0.00000 3.13755 D98 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.190985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184430 5.341901 7.723887 2 9 0 -0.328878 7.423304 1.449471 3 9 0 2.957718 10.173409 4.813211 4 8 0 2.719056 5.928616 5.038504 5 1 0 1.768676 5.754294 5.013081 6 7 0 5.161028 6.085103 1.612894 7 7 0 4.922070 8.146527 2.519088 8 7 0 4.749611 7.189711 3.458748 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172082 15.948277 11 6 0 5.165707 7.432951 1.435018 12 6 0 4.891457 5.970680 2.898520 13 6 0 4.419330 7.539635 4.816293 14 6 0 2.921002 7.321133 5.138649 15 6 0 2.018442 8.108161 4.122804 16 6 0 1.206824 7.407821 3.224551 17 6 0 0.446491 8.112706 2.301814 18 6 0 0.412217 9.511254 2.296261 19 6 0 1.251845 10.166435 3.164305 20 6 0 2.058527 9.501078 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206127 7.113952 7.600574 23 6 0 1.742508 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090055 6.428872 12.153203 27 6 0 0.738516 6.903638 13.406877 28 6 0 0.555680 8.279163 13.604818 29 6 0 0.730452 9.168732 12.535508 30 6 0 1.081582 8.683768 11.286011 31 6 0 0.192910 8.772493 14.897274 32 1 0 5.360169 7.903622 0.480965 33 1 0 4.789280 5.054063 3.461048 34 1 0 1.200430 6.325471 3.177419 35 1 0 -0.315444 10.020255 1.666422 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573562 4.608205 9.957101 38 1 0 1.234967 5.361448 12.023387 39 1 0 0.606534 6.217302 14.236253 40 1 0 0.589246 10.232909 12.691105 41 1 0 1.219009 9.363422 10.452483 42 1 0 4.679705 8.586970 4.956609 43 1 0 5.002336 6.920852 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072287 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837888 5.653013 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224028 10 N 9.356245 14.605650 11.591167 11.726143 11.608607 11 C 7.267075 5.494612 4.878269 4.608062 5.211550 12 C 5.568440 5.609078 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347240 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829001 18 C 7.069891 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397482 6.635871 4.446765 4.349516 24 C 2.561639 8.535724 6.096085 4.904036 4.844940 25 C 3.995035 9.758849 7.092428 6.362737 6.280249 26 C 4.690203 10.843069 8.448976 7.315931 7.203951 27 C 6.068448 12.016195 9.458718 8.654644 8.534519 28 C 6.772421 12.217505 9.308615 9.142593 9.036828 29 C 6.317466 11.272485 8.099627 8.405829 8.326055 30 C 5.007302 10.016770 6.901888 7.021647 6.957267 31 C 8.197109 13.525383 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449042 5.625592 6.169158 33 H 5.003988 5.987929 5.602738 2.745731 3.467446 34 H 4.754580 2.555353 4.535471 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109061 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160995 7.703700 5.219985 5.078870 38 H 4.403131 10.885980 8.837956 7.163294 7.041559 39 H 6.757736 12.877548 10.486781 9.441646 9.307623 40 H 7.151211 11.623733 8.226446 9.034674 8.966666 41 H 4.954786 9.338856 5.956557 6.584770 6.550956 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919468 6.716571 3.903405 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579912 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649813 12.061122 16 C 4.470206 3.853104 3.557212 5.578961 12.911980 17 C 5.178092 4.480977 4.550522 6.622342 13.698512 18 C 5.895481 4.717086 5.055089 6.863036 13.665912 19 C 5.860533 4.238736 4.602385 6.137010 12.893874 20 C 5.214201 3.514190 3.594835 5.044138 12.106642 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993101 6.833120 2.306966 7.774264 24 C 8.886525 8.038812 7.016728 1.344024 6.863079 25 C 10.307780 9.344275 8.378399 2.437870 5.391418 26 C 11.304384 10.509560 9.463866 3.719525 4.832095 27 C 12.622465 11.729912 10.730143 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183688 10.906110 10.122140 4.213288 3.512867 30 C 10.814995 9.586288 8.772267 2.828216 4.834914 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627561 6.072824 7.771356 14.308608 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202007 8.891359 7.679847 3.344098 7.715644 38 H 11.149707 10.568022 9.436540 4.079266 5.631481 39 H 13.420510 12.634783 11.587290 5.824592 3.487690 40 H 12.681965 11.251502 10.573840 4.850749 3.494646 41 H 10.218865 8.839245 8.130344 2.460147 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573021 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843724 7.199055 5.653474 4.745035 5.856763 24 C 9.040726 7.621860 5.697487 4.798784 5.769158 25 C 10.401988 9.046221 7.014427 6.164965 7.040206 26 C 11.510804 10.015476 8.133149 7.304277 8.256466 27 C 12.775195 11.337676 9.367551 8.561608 9.448973 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079127 10.973287 8.709078 7.932569 8.576556 30 C 10.737164 9.603437 7.369318 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718514 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669985 7.917597 6.566550 5.691490 6.818111 38 H 11.482830 9.849075 8.174769 7.354094 8.401040 39 H 13.643148 12.122937 10.248006 9.452069 10.385119 40 H 12.469293 11.513919 9.161655 8.423486 8.942759 41 H 10.030843 9.058694 6.733118 5.941764 6.502277 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091052 5.468893 4.288817 23 C 6.445250 7.635356 8.231593 7.773588 6.665359 24 C 6.550289 7.636255 8.001428 7.379631 6.304620 25 C 7.853035 8.849479 9.092335 8.412444 7.412322 26 C 8.982917 10.014956 10.349872 9.736315 8.728778 27 C 10.205550 11.174504 11.417176 10.761953 9.809039 28 C 10.437106 11.304757 11.376384 10.632533 9.758427 29 C 9.487974 10.291954 10.249915 9.438575 8.604567 30 C 8.162772 9.024702 9.052535 8.257687 7.356572 31 C 11.795881 12.615278 12.624555 11.862841 11.039922 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300656 8.494424 9.169356 8.782910 7.692919 38 H 9.033711 10.134105 10.607298 10.078269 9.029978 39 H 11.092126 12.085074 12.387546 11.772855 10.809435 40 H 9.898392 10.604386 10.421368 9.550046 8.804914 41 H 7.487824 8.282178 8.197360 7.332356 6.468126 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471048 5.545566 4.967573 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648708 7.244076 8.689839 34 H 3.878484 4.604067 6.256838 6.591451 7.960652 35 H 6.018263 7.072417 9.157793 8.893054 9.919552 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220102 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884397 5.064705 4.657061 3.406995 40 H 6.949027 6.185119 5.912607 4.627199 3.407022 41 H 4.468342 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128623 5.933263 7.124244 43 H 2.775241 3.500330 5.244169 5.409438 6.721837 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515985 13.763678 13.980689 12.974852 11.647487 33 H 9.546095 10.897208 11.455162 10.758737 9.388921 34 H 8.977058 10.256190 10.628418 9.791774 8.445410 35 H 11.173452 12.192719 12.096097 10.952443 9.811950 36 H 6.257393 7.325874 7.312100 6.215276 4.918278 37 H 2.893349 4.226968 5.274263 5.306356 4.314888 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326700 9.474893 9.586128 8.565906 7.281290 43 H 7.730578 8.979879 9.340417 8.529133 7.205104 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817954 0.000000 35 H 13.299277 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003736 10.079384 38 H 4.580430 12.518284 9.275844 8.898408 11.461892 39 H 2.671523 14.650893 11.616951 11.075298 13.164845 40 H 2.675272 13.314458 11.386602 10.303001 11.063784 41 H 4.599810 10.895475 8.955310 7.883910 8.943200 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615628 2.225209 0.000000 39 H 8.328836 4.672845 2.454423 0.000000 40 H 6.535662 6.330951 4.959227 4.302660 0.000000 41 H 4.103694 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497621 10.407586 8.902999 43 H 3.324282 6.077520 7.689546 9.801677 9.060997 41 42 43 41 H 0.000000 42 H 6.540942 0.000000 43 H 6.690937 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210805215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2504 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2855 1377. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000321 -0.000000029 -0.000000086 2 9 -0.000000645 -0.000000066 0.000000328 3 9 -0.000000503 0.000000141 -0.000000021 4 8 -0.000000070 0.000000104 -0.000000118 5 1 -0.000000064 0.000000019 -0.000000003 6 7 -0.000000516 0.000000430 -0.000000422 7 7 -0.000000596 0.000000389 -0.000000336 8 7 -0.000000391 0.000000350 -0.000000337 9 7 0.000000223 -0.000000091 0.000000017 10 7 0.000000979 -0.000000477 0.000000313 11 6 -0.000000671 0.000000453 -0.000000368 12 6 -0.000000349 0.000000367 -0.000000381 13 6 -0.000000254 0.000000266 -0.000000290 14 6 -0.000000197 0.000000107 -0.000000089 15 6 -0.000000392 0.000000050 0.000000033 16 6 -0.000000469 0.000000020 0.000000081 17 6 -0.000000626 -0.000000018 0.000000228 18 6 -0.000000754 -0.000000062 0.000000282 19 6 -0.000000736 0.000000000 0.000000162 20 6 -0.000000537 0.000000093 0.000000066 21 6 -0.000000081 0.000000047 -0.000000031 22 6 0.000000128 0.000000006 0.000000001 23 6 0.000000502 -0.000000114 -0.000000004 24 6 0.000000433 -0.000000101 0.000000028 25 6 0.000000547 -0.000000199 0.000000098 26 6 0.000000767 -0.000000252 0.000000118 27 6 0.000000880 -0.000000313 0.000000167 28 6 0.000000773 -0.000000346 0.000000204 29 6 0.000000543 -0.000000299 0.000000221 30 6 0.000000431 -0.000000214 0.000000169 31 6 0.000000876 -0.000000403 0.000000307 32 1 -0.000000831 0.000000485 -0.000000390 33 1 -0.000000189 0.000000343 -0.000000397 34 1 -0.000000341 0.000000011 0.000000088 35 1 -0.000000874 -0.000000091 0.000000385 36 1 -0.000000165 0.000000052 -0.000000016 37 1 0.000000660 -0.000000162 0.000000001 38 1 0.000000857 -0.000000244 0.000000052 39 1 0.000001049 -0.000000356 0.000000158 40 1 0.000000464 -0.000000316 0.000000270 41 1 0.000000268 -0.000000193 0.000000166 42 1 -0.000000338 0.000000304 -0.000000284 43 1 -0.000000112 0.000000310 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001049 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000010 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -5.09D-11 DEPred=-1.19D-11 R= 4.28D+00 Trust test= 4.28D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00072 0.00354 0.00445 0.00490 0.00878 Eigenvalues --- 0.01233 0.01507 0.01533 0.01703 0.01787 Eigenvalues --- 0.01821 0.01887 0.01964 0.02019 0.02060 Eigenvalues --- 0.02063 0.02071 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02276 Eigenvalues --- 0.02289 0.02299 0.02433 0.02481 0.02505 Eigenvalues --- 0.02568 0.03579 0.04646 0.04893 0.05335 Eigenvalues --- 0.05514 0.06186 0.06374 0.07289 0.07494 Eigenvalues --- 0.07935 0.08174 0.09474 0.12652 0.12991 Eigenvalues --- 0.15562 0.15661 0.15798 0.15976 0.15981 Eigenvalues --- 0.15997 0.16003 0.16009 0.16023 0.16116 Eigenvalues --- 0.16254 0.16771 0.19162 0.20716 0.22037 Eigenvalues --- 0.22692 0.22930 0.23242 0.23471 0.23688 Eigenvalues --- 0.23882 0.24463 0.24665 0.24854 0.24905 Eigenvalues --- 0.25059 0.25212 0.25435 0.25842 0.26069 Eigenvalues --- 0.27058 0.28475 0.31942 0.33465 0.34021 Eigenvalues --- 0.34366 0.34617 0.34959 0.35224 0.35323 Eigenvalues --- 0.35359 0.35381 0.35461 0.35550 0.35711 Eigenvalues --- 0.35877 0.35951 0.36361 0.36627 0.39437 Eigenvalues --- 0.40140 0.40595 0.40967 0.41819 0.42374 Eigenvalues --- 0.43268 0.43700 0.44568 0.45351 0.45534 Eigenvalues --- 0.46118 0.46536 0.46675 0.47013 0.48913 Eigenvalues --- 0.49311 0.50854 0.51541 0.52151 0.52294 Eigenvalues --- 0.53236 0.53770 0.54417 0.56015 0.56629 Eigenvalues --- 0.60021 0.65901 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.21270652D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69973 0.30027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 0.00000 2.57557 R5 1.82655 0.00000 0.00000 -0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 -0.00000 0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 0.00000 2.52991 R14 2.53984 -0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 -0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 0.00000 0.00000 -0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 -0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 -0.00000 0.00000 -0.00000 2.64295 R24 2.63791 0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 -0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 0.00000 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0.07856 D59 -3.13906 -0.00000 0.00000 -0.00000 0.00000 -3.13906 D60 -0.06450 -0.00000 0.00000 -0.00000 0.00000 -0.06450 D61 0.07407 0.00000 -0.00000 -0.00000 -0.00000 0.07407 D62 -3.13456 0.00000 0.00000 -0.00000 0.00000 -3.13456 D63 -3.11214 0.00000 -0.00000 0.00000 -0.00000 -3.11214 D64 0.10309 -0.00000 -0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 -0.00000 0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 -0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 -0.00000 0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 -0.00000 0.00000 -0.04524 D71 0.07871 0.00000 -0.00000 0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 -0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 -0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 -0.00000 0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 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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=-1.736557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184426 5.341901 7.723886 2 9 0 -0.328876 7.423311 1.449468 3 9 0 2.957721 10.173408 4.813212 4 8 0 2.719052 5.928616 5.038503 5 1 0 1.768671 5.754296 5.013081 6 7 0 5.161026 6.085099 1.612895 7 7 0 4.922072 8.146523 2.519089 8 7 0 4.749610 7.189708 3.458749 9 7 0 1.884174 7.712825 8.753834 10 7 0 -0.102150 9.172081 15.948278 11 6 0 5.165708 7.432947 1.435019 12 6 0 4.891454 5.970677 2.898520 13 6 0 4.419329 7.539632 4.816294 14 6 0 2.921000 7.321132 5.138649 15 6 0 2.018443 8.108162 4.122803 16 6 0 1.206825 7.407825 3.224550 17 6 0 0.446493 8.112711 2.301812 18 6 0 0.412222 9.511259 2.296259 19 6 0 1.251850 10.166438 3.164304 20 6 0 2.058530 9.501080 4.040547 21 6 0 2.569985 7.837819 6.475866 22 6 0 2.206125 7.113952 7.600574 23 6 0 1.742505 5.489932 9.354477 24 6 0 1.633561 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090070 6.428873 12.153207 27 6 0 0.738531 6.903639 13.406880 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730437 9.168730 12.535505 30 6 0 1.081567 8.683767 11.286008 31 6 0 0.192910 8.772492 14.897275 32 1 0 5.360172 7.903618 0.480967 33 1 0 4.789275 5.054059 3.461048 34 1 0 1.200428 6.325474 3.177417 35 1 0 -0.315438 10.020261 1.666420 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573557 4.608206 9.957101 38 1 0 1.234996 5.361451 12.023393 39 1 0 0.606562 6.217304 14.236260 40 1 0 0.589220 10.232906 12.691099 41 1 0 1.218983 9.363420 10.452477 42 1 0 4.679706 8.586967 4.956610 43 1 0 5.002333 6.920848 5.503855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072289 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653012 5.640110 4.209812 4.814433 7 N 6.515406 5.407363 3.637298 4.014954 4.678320 8 N 5.309044 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637747 4.768174 4.205247 4.224028 10 N 9.356245 14.605653 11.591168 11.726143 11.608607 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568439 5.609077 5.006827 3.049693 3.777560 13 C 4.275383 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046560 2.347239 3.638398 2.786632 2.499734 17 C 6.332194 1.342744 4.106077 4.174239 3.829002 18 C 7.069893 2.371879 3.640475 5.067218 4.830719 19 C 6.703405 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660184 4.206490 2.869202 2.955530 23 C 1.695887 8.397484 6.635871 4.446765 4.349517 24 C 2.561639 8.535726 6.096085 4.904036 4.844941 25 C 3.995035 9.758852 7.092428 6.362737 6.280249 26 C 4.690203 10.843078 8.448975 7.315931 7.203954 27 C 6.068448 12.016203 9.458718 8.654644 8.534521 28 C 6.772421 12.217507 9.308616 9.142593 9.036828 29 C 6.317466 11.272482 8.099629 8.405829 8.326053 30 C 5.007302 10.016767 6.901889 7.021647 6.957264 31 C 8.197109 13.525386 10.549648 10.567138 10.454177 32 H 8.313100 5.790851 5.449042 5.625592 6.169159 33 H 5.003986 5.987928 5.602738 2.745731 3.467446 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051662 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.160998 7.703700 5.219985 5.078871 38 H 4.403131 10.885993 8.837954 7.163294 7.041563 39 H 6.757736 12.877560 10.486780 9.441646 9.307627 40 H 7.151211 11.623726 8.226449 9.034674 8.966662 41 H 4.954786 9.338847 5.956560 6.584770 6.550952 42 H 4.941122 6.224150 2.345760 3.304194 4.062184 43 H 3.919466 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956991 4.649814 12.061123 16 C 4.470206 3.853104 3.557211 5.578962 12.911982 17 C 5.178091 4.480977 4.550522 6.622343 13.698515 18 C 5.895481 4.717086 5.055088 6.863038 13.665915 19 C 5.860533 4.238736 4.602385 6.137011 12.893876 20 C 5.214201 3.514190 3.594835 5.044138 12.106644 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755906 5.853551 4.861046 1.338772 8.902145 23 C 8.483666 7.993100 6.833119 2.306966 7.774264 24 C 8.886524 8.038811 7.016727 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304381 10.509556 9.463862 3.719524 4.832095 27 C 12.622462 11.729909 10.730140 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183690 10.906113 10.122142 4.213289 3.512867 30 C 10.814997 9.586291 8.772270 2.828216 4.834914 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029079 34 H 4.265190 4.195265 3.663706 5.786940 13.148945 35 H 6.743887 5.627561 6.072824 7.771358 14.308612 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202006 8.891359 7.679846 3.344098 7.715643 38 H 11.149701 10.568015 9.436533 4.079265 5.631481 39 H 13.420505 12.634778 11.587284 5.824592 3.487690 40 H 12.681968 11.251506 10.573845 4.850750 3.494646 41 H 10.218869 8.839251 8.130349 2.460149 5.655601 42 H 4.203741 2.488823 2.049587 4.795626 12.001052 43 H 3.982866 3.227623 2.078127 4.573020 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970115 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582134 2.571973 3.621957 23 C 8.843723 7.199053 5.653473 4.745035 5.856764 24 C 9.040725 7.621859 5.697485 4.798784 5.769160 25 C 10.401987 9.046220 7.014425 6.164965 7.040207 26 C 11.510801 10.015472 8.133144 7.304276 8.256468 27 C 12.775192 11.337672 9.367547 8.561608 9.448976 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079129 10.973289 8.709081 7.932570 8.576556 30 C 10.737166 9.603439 7.369321 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948203 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911254 2.193749 2.672817 37 H 9.669984 7.917596 6.566549 5.691490 6.818112 38 H 11.482825 9.849068 8.174761 7.354092 8.401044 39 H 13.643144 12.122932 10.248000 9.452069 10.385122 40 H 12.469297 11.513923 9.161660 8.423488 8.942758 41 H 10.030848 9.058698 6.733125 5.941765 6.502275 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992541 4.257510 2.993126 22 C 4.498283 5.671923 6.091053 5.468894 4.288817 23 C 6.445252 7.635359 8.231595 7.773589 6.665360 24 C 6.550291 7.636257 8.001430 7.379633 6.304621 25 C 7.853037 8.849481 9.092338 8.412446 7.412323 26 C 8.982922 10.014963 10.349879 9.736320 8.728780 27 C 10.205555 11.174511 11.417183 10.761957 9.809041 28 C 10.437107 11.304760 11.376386 10.632536 9.758429 29 C 9.487972 10.291952 10.249914 9.438575 8.604568 30 C 8.162771 9.024699 9.052533 8.257686 7.356572 31 C 11.795883 12.615280 12.624558 11.862843 11.039923 32 H 5.002335 5.244371 5.510173 5.403606 5.111099 33 H 4.293028 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300658 8.494426 9.169358 8.782911 7.692920 38 H 9.033719 10.134116 10.607309 10.078276 9.029981 39 H 11.092133 12.085084 12.387555 11.772862 10.809438 40 H 9.898388 10.604381 10.421363 9.550043 8.804913 41 H 7.487819 8.282171 8.197354 7.332352 6.468124 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105730 4.160693 3.790544 2.479498 1.402033 31 C 8.800240 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034136 11.375501 33 H 4.665158 5.296366 6.648706 7.244075 8.689838 34 H 3.878484 4.604068 6.256840 6.591453 7.960654 35 H 6.018264 7.072418 9.157796 8.893057 9.919556 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220100 4.855479 2.719777 2.747602 2.166067 39 H 8.167301 6.884396 5.064706 4.657061 3.406995 40 H 6.949028 6.185120 5.912607 4.627199 3.407022 41 H 4.468344 3.764028 4.059998 2.665938 2.147173 42 H 2.705602 3.908826 6.128621 5.933262 7.124243 43 H 2.775240 3.500329 5.244167 5.409436 6.721835 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515983 13.763675 13.980689 12.974854 11.647489 33 H 9.546091 10.897204 11.455161 10.758738 9.388923 34 H 8.977063 10.256195 10.628419 9.791772 8.445408 35 H 11.173460 12.192727 12.096101 10.952441 9.811947 36 H 6.257392 7.325873 7.312100 6.215277 4.918280 37 H 2.893349 4.226968 5.274262 5.306355 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326695 9.474889 9.586128 8.565910 7.281294 43 H 7.730570 8.979873 9.340416 8.529137 7.205108 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874028 4.162546 0.000000 34 H 12.014909 5.202389 3.817953 0.000000 35 H 13.299281 6.172359 7.344518 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607025 10.723587 7.262116 7.003738 10.079387 38 H 4.580430 12.518278 9.275836 8.898416 11.461904 39 H 2.671523 14.650889 11.616946 11.075305 13.164857 40 H 2.675272 13.314462 11.386605 10.302997 11.063778 41 H 4.599810 10.895480 8.955314 7.883905 8.943192 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714265 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615626 2.225211 0.000000 39 H 8.328834 4.672845 2.454424 0.000000 40 H 6.535664 6.330950 4.959227 4.302660 0.000000 41 H 4.103697 4.794078 4.299278 4.958843 2.482748 42 H 2.689560 7.105182 8.497611 10.407579 8.903006 43 H 3.324282 6.077518 7.689534 9.801668 9.061004 41 42 43 41 H 0.000000 42 H 6.540951 0.000000 43 H 6.690946 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210526251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000011 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2316 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3208 998. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000000031 -0.000000139 2 9 -0.000000623 -0.000000045 0.000000355 3 9 -0.000000532 0.000000110 -0.000000052 4 8 -0.000000071 0.000000094 -0.000000123 5 1 -0.000000057 0.000000030 0.000000001 6 7 -0.000000516 0.000000422 -0.000000417 7 7 -0.000000596 0.000000399 -0.000000357 8 7 -0.000000390 0.000000344 -0.000000341 9 7 0.000000226 -0.000000100 -0.000000016 10 7 0.000000975 -0.000000470 0.000000327 11 6 -0.000000676 0.000000469 -0.000000358 12 6 -0.000000346 0.000000351 -0.000000384 13 6 -0.000000245 0.000000267 -0.000000287 14 6 -0.000000186 0.000000056 -0.000000074 15 6 -0.000000380 0.000000088 0.000000049 16 6 -0.000000523 0.000000001 0.000000019 17 6 -0.000000634 -0.000000032 0.000000210 18 6 -0.000000732 -0.000000038 0.000000302 19 6 -0.000000720 -0.000000110 0.000000184 20 6 -0.000000530 0.000000213 0.000000066 21 6 -0.000000090 0.000000059 -0.000000018 22 6 0.000000122 0.000000021 0.000000025 23 6 0.000000499 -0.000000123 0.000000019 24 6 0.000000427 -0.000000067 0.000000034 25 6 0.000000550 -0.000000182 0.000000077 26 6 0.000000743 -0.000000267 0.000000174 27 6 0.000000847 -0.000000208 0.000000198 28 6 0.000000766 -0.000000321 0.000000227 29 6 0.000000544 -0.000000362 0.000000304 30 6 0.000000429 -0.000000168 0.000000212 31 6 0.000000919 -0.000000465 0.000000154 32 1 -0.000000833 0.000000483 -0.000000390 33 1 -0.000000187 0.000000348 -0.000000397 34 1 -0.000000336 0.000000004 0.000000094 35 1 -0.000000879 -0.000000094 0.000000390 36 1 -0.000000164 0.000000057 -0.000000022 37 1 0.000000656 -0.000000193 0.000000022 38 1 0.000000840 -0.000000268 0.000000035 39 1 0.000001034 -0.000000357 0.000000126 40 1 0.000000492 -0.000000342 0.000000257 41 1 0.000000292 -0.000000196 0.000000163 42 1 -0.000000340 0.000000314 -0.000000284 43 1 -0.000000114 0.000000310 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001034 RMS 0.000000381 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 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= 3.64D-12 DEPred=-1.74D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 ITU= 0 Eigenvalues --- 0.00065 0.00352 0.00456 0.00489 0.00890 Eigenvalues --- 0.01237 0.01505 0.01533 0.01703 0.01787 Eigenvalues --- 0.01823 0.01873 0.01984 0.02022 0.02057 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02245 Eigenvalues --- 0.02290 0.02300 0.02436 0.02481 0.02505 Eigenvalues --- 0.02571 0.03574 0.04652 0.04892 0.05346 Eigenvalues --- 0.05516 0.06178 0.06375 0.07281 0.07508 Eigenvalues --- 0.07929 0.08176 0.09485 0.12652 0.12956 Eigenvalues --- 0.15563 0.15668 0.15828 0.15978 0.15982 Eigenvalues --- 0.15996 0.16004 0.16009 0.16026 0.16118 Eigenvalues --- 0.16257 0.16724 0.19175 0.20741 0.22041 Eigenvalues --- 0.22688 0.22945 0.23265 0.23472 0.23686 Eigenvalues --- 0.23882 0.24464 0.24679 0.24864 0.24912 Eigenvalues --- 0.25059 0.25205 0.25441 0.25843 0.26063 Eigenvalues --- 0.27105 0.28474 0.31936 0.33486 0.34091 Eigenvalues --- 0.34380 0.34615 0.34960 0.35224 0.35319 Eigenvalues --- 0.35360 0.35387 0.35461 0.35550 0.35717 Eigenvalues --- 0.35872 0.35947 0.36422 0.36615 0.39476 Eigenvalues --- 0.40130 0.40635 0.41011 0.41848 0.42372 Eigenvalues --- 0.43180 0.43687 0.44587 0.45353 0.45520 Eigenvalues --- 0.46113 0.46544 0.46688 0.47001 0.48931 Eigenvalues --- 0.49356 0.50810 0.51544 0.52150 0.52350 Eigenvalues --- 0.53288 0.53791 0.54426 0.56022 0.56643 Eigenvalues --- 0.60052 0.66045 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.18886556D-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: 0.31672 0.68328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 0.00000 -0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92550 0.00000 -0.00000 0.00000 -0.00000 2.92550 R19 2.05659 0.00000 -0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 -0.00000 0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 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0.00000 0.07856 D59 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 D60 -0.06450 -0.00000 -0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D62 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 -0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 -0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 -0.00000 0.00000 -0.00000 3.04878 D70 -0.04524 -0.00000 -0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 -0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 -0.00000 0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 -0.00000 0.00000 -0.00000 -3.12176 D78 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D79 -3.05864 -0.00000 -0.00001 0.00000 -0.00001 -3.05865 D80 0.08223 -0.00000 -0.00001 0.00000 -0.00001 0.08222 D81 0.09583 -0.00000 -0.00001 0.00000 -0.00001 0.09582 D82 -3.04648 -0.00000 -0.00001 0.00000 -0.00001 -3.04649 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 -0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 -0.00000 -0.00000 -0.00000 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 -0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.919462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184429 5.341901 7.723887 2 9 0 -0.328877 7.423306 1.449470 3 9 0 2.957719 10.173409 4.813211 4 8 0 2.719055 5.928616 5.038504 5 1 0 1.768674 5.754294 5.013081 6 7 0 5.161026 6.085102 1.612894 7 7 0 4.922070 8.146526 2.519088 8 7 0 4.749610 7.189710 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172082 15.948277 11 6 0 5.165707 7.432950 1.435018 12 6 0 4.891456 5.970679 2.898520 13 6 0 4.419330 7.539634 4.816294 14 6 0 2.921002 7.321132 5.138649 15 6 0 2.018443 8.108161 4.122804 16 6 0 1.206825 7.407822 3.224551 17 6 0 0.446492 8.112708 2.301813 18 6 0 0.412219 9.511256 2.296260 19 6 0 1.251846 10.166435 3.164304 20 6 0 2.058528 9.501079 4.040548 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206127 7.113952 7.600574 23 6 0 1.742507 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090060 6.428873 12.153204 27 6 0 0.738521 6.903638 13.406878 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730447 9.168731 12.535507 30 6 0 1.081577 8.683768 11.286010 31 6 0 0.192910 8.772492 14.897274 32 1 0 5.360169 7.903621 0.480966 33 1 0 4.789278 5.054061 3.461047 34 1 0 1.200429 6.325472 3.177419 35 1 0 -0.315442 10.020257 1.666422 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573560 4.608205 9.957101 38 1 0 1.234976 5.361449 12.023389 39 1 0 0.606543 6.217303 14.236256 40 1 0 0.589237 10.232908 12.691103 41 1 0 1.219001 9.363421 10.452481 42 1 0 4.679705 8.586969 4.956609 43 1 0 5.002335 6.920851 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837888 5.653012 5.640110 4.209812 4.814432 7 N 6.515407 5.407363 3.637297 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224028 10 N 9.356245 14.605651 11.591167 11.726143 11.608607 11 C 7.267074 5.494612 4.878269 4.608062 5.211550 12 C 5.568440 5.609077 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660183 4.206490 2.869203 2.955530 23 C 1.695887 8.397483 6.635871 4.446765 4.349516 24 C 2.561639 8.535724 6.096085 4.904036 4.844940 25 C 3.995035 9.758850 7.092429 6.362737 6.280249 26 C 4.690203 10.843072 8.448976 7.315931 7.203952 27 C 6.068448 12.016197 9.458718 8.654644 8.534520 28 C 6.772421 12.217505 9.308616 9.142593 9.036828 29 C 6.317466 11.272484 8.099628 8.405829 8.326054 30 C 5.007302 10.016769 6.901888 7.021647 6.957266 31 C 8.197109 13.525384 10.549648 10.567138 10.454177 32 H 8.313101 5.790851 5.449042 5.625592 6.169158 33 H 5.003987 5.987928 5.602738 2.745731 3.467446 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109061 5.808796 36 H 3.763944 6.108020 2.224146 3.376028 3.632150 37 H 2.428728 9.160996 7.703700 5.219985 5.078870 38 H 4.403131 10.885984 8.837956 7.163294 7.041560 39 H 6.757737 12.877552 10.486781 9.441646 9.307624 40 H 7.151211 11.623731 8.226447 9.034674 8.966664 41 H 4.954786 9.338853 5.956558 6.584770 6.550955 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043369 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956991 4.649814 12.061122 16 C 4.470206 3.853104 3.557211 5.578961 12.911980 17 C 5.178091 4.480977 4.550522 6.622342 13.698513 18 C 5.895481 4.717086 5.055088 6.863037 13.665913 19 C 5.860533 4.238736 4.602385 6.137010 12.893875 20 C 5.214201 3.514189 3.594835 5.044138 12.106643 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993101 6.833120 2.306966 7.774264 24 C 8.886525 8.038811 7.016728 1.344024 6.863079 25 C 10.307780 9.344274 8.378399 2.437870 5.391418 26 C 11.304383 10.509559 9.463865 3.719525 4.832095 27 C 12.622464 11.729911 10.730142 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183688 10.906111 10.122141 4.213288 3.512867 30 C 10.814996 9.586289 8.772268 2.828216 4.834914 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265190 4.195265 3.663706 5.786939 13.148944 35 H 6.743887 5.627561 6.072824 7.771356 14.308609 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202007 8.891359 7.679847 3.344098 7.715644 38 H 11.149706 10.568020 9.436538 4.079266 5.631481 39 H 13.420509 12.634781 11.587288 5.824592 3.487690 40 H 12.681966 11.251503 10.573842 4.850749 3.494646 41 H 10.218867 8.839247 8.130345 2.460148 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573021 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970115 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560734 4.434197 3.844459 2.396431 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571973 3.621956 23 C 8.843724 7.199054 5.653474 4.745035 5.856763 24 C 9.040725 7.621860 5.697486 4.798784 5.769159 25 C 10.401988 9.046221 7.014426 6.164965 7.040206 26 C 11.510803 10.015475 8.133147 7.304277 8.256466 27 C 12.775194 11.337675 9.367549 8.561608 9.448974 28 C 13.041184 11.779342 9.628752 8.842432 9.595704 29 C 12.079127 10.973288 8.709079 7.932569 8.576556 30 C 10.737165 9.603438 7.369319 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669985 7.917597 6.566550 5.691490 6.818111 38 H 11.482829 9.849073 8.174767 7.354093 8.401041 39 H 13.643147 12.122935 10.248004 9.452069 10.385120 40 H 12.469294 11.513921 9.161657 8.423487 8.942759 41 H 10.030845 9.058695 6.733121 5.941764 6.502277 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445251 7.635357 8.231594 7.773588 6.665359 24 C 6.550290 7.636256 8.001428 7.379632 6.304620 25 C 7.853036 8.849479 9.092336 8.412445 7.412322 26 C 8.982919 10.014958 10.349874 9.736317 8.728779 27 C 10.205552 11.174506 11.417178 10.761954 9.809040 28 C 10.437106 11.304758 11.376384 10.632534 9.758428 29 C 9.487973 10.291953 10.249915 9.438575 8.604568 30 C 8.162772 9.024701 9.052534 8.257687 7.356572 31 C 11.795882 12.615279 12.624556 11.862841 11.039922 32 H 5.002334 5.244371 5.510172 5.403606 5.111099 33 H 4.293028 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300657 8.494425 9.169357 8.782910 7.692920 38 H 9.033714 10.134109 10.607302 10.078271 9.029979 39 H 11.092129 12.085077 12.387549 11.772857 10.809436 40 H 9.898391 10.604384 10.421366 9.550045 8.804913 41 H 7.487823 8.282176 8.197358 7.332355 6.468125 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648708 7.244076 8.689839 34 H 3.878484 4.604067 6.256839 6.591451 7.960652 35 H 6.018263 7.072417 9.157794 8.893055 9.919553 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884396 5.064705 4.657061 3.406995 40 H 6.949027 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933263 7.124244 43 H 2.775241 3.500329 5.244169 5.409437 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515985 13.763677 13.980689 12.974852 11.647487 33 H 9.546094 10.897207 11.455162 10.758737 9.388922 34 H 8.977059 10.256192 10.628418 9.791773 8.445409 35 H 11.173454 12.192722 12.096098 10.952442 9.811949 36 H 6.257393 7.325874 7.312100 6.215276 4.918279 37 H 2.893349 4.226968 5.274263 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326699 9.474892 9.586128 8.565908 7.281292 43 H 7.730576 8.979877 9.340417 8.529135 7.205106 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014908 5.202389 3.817953 0.000000 35 H 13.299278 6.172359 7.344518 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003737 10.079385 38 H 4.580430 12.518282 9.275842 8.898411 11.461896 39 H 2.671522 14.650892 11.616950 11.075300 13.164849 40 H 2.675272 13.314459 11.386603 10.303000 11.063782 41 H 4.599810 10.895477 8.955312 7.883908 8.943198 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615628 2.225210 0.000000 39 H 8.328835 4.672845 2.454423 0.000000 40 H 6.535663 6.330951 4.959227 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497618 10.407584 8.903002 43 H 3.324282 6.077519 7.689542 9.801674 9.060999 41 42 43 41 H 0.000000 42 H 6.540945 0.000000 43 H 6.690940 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210771515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2188 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2911 284. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.95D-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 0.000000306 -0.000000021 -0.000000031 2 9 -0.000000692 -0.000000109 0.000000273 3 9 -0.000000492 0.000000145 -0.000000013 4 8 -0.000000077 0.000000122 -0.000000111 5 1 -0.000000068 0.000000001 -0.000000003 6 7 -0.000000518 0.000000445 -0.000000422 7 7 -0.000000603 0.000000373 -0.000000311 8 7 -0.000000394 0.000000345 -0.000000318 9 7 0.000000215 -0.000000063 0.000000063 10 7 0.000000975 -0.000000468 0.000000334 11 6 -0.000000662 0.000000419 -0.000000391 12 6 -0.000000343 0.000000394 -0.000000394 13 6 -0.000000269 0.000000282 -0.000000279 14 6 -0.000000188 0.000000170 -0.000000131 15 6 -0.000000414 0.000000056 0.000000023 16 6 -0.000000382 0.000000020 0.000000183 17 6 -0.000000618 -0.000000029 0.000000237 18 6 -0.000000760 -0.000000007 0.000000268 19 6 -0.000000708 0.000000048 0.000000186 20 6 -0.000000566 -0.000000004 0.000000056 21 6 -0.000000071 0.000000052 -0.000000074 22 6 0.000000131 -0.000000028 -0.000000034 23 6 0.000000507 -0.000000112 -0.000000008 24 6 0.000000419 -0.000000165 0.000000060 25 6 0.000000542 -0.000000217 0.000000122 26 6 0.000000773 -0.000000247 0.000000059 27 6 0.000000885 -0.000000380 0.000000134 28 6 0.000000767 -0.000000347 0.000000226 29 6 0.000000559 -0.000000258 0.000000185 30 6 0.000000455 -0.000000258 0.000000136 31 6 0.000000866 -0.000000391 0.000000335 32 1 -0.000000831 0.000000486 -0.000000388 33 1 -0.000000187 0.000000350 -0.000000399 34 1 -0.000000349 0.000000020 0.000000081 35 1 -0.000000889 -0.000000089 0.000000374 36 1 -0.000000163 0.000000041 -0.000000011 37 1 0.000000669 -0.000000114 -0.000000029 38 1 0.000000850 -0.000000212 0.000000060 39 1 0.000001045 -0.000000358 0.000000170 40 1 0.000000460 -0.000000293 0.000000277 41 1 0.000000266 -0.000000185 0.000000169 42 1 -0.000000339 0.000000279 -0.000000286 43 1 -0.000000106 0.000000311 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001045 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000013 Search for a local minimum. Step number 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=-2.92D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 ITU= 0 0 Eigenvalues --- 0.00069 0.00362 0.00444 0.00490 0.00875 Eigenvalues --- 0.01231 0.01506 0.01533 0.01702 0.01787 Eigenvalues --- 0.01820 0.01888 0.01959 0.02019 0.02059 Eigenvalues --- 0.02064 0.02072 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02272 Eigenvalues --- 0.02289 0.02299 0.02435 0.02481 0.02505 Eigenvalues --- 0.02567 0.03581 0.04648 0.04894 0.05339 Eigenvalues --- 0.05514 0.06186 0.06373 0.07290 0.07504 Eigenvalues --- 0.07937 0.08174 0.09468 0.12648 0.12986 Eigenvalues --- 0.15567 0.15666 0.15783 0.15974 0.15981 Eigenvalues --- 0.15998 0.16004 0.16009 0.16024 0.16116 Eigenvalues --- 0.16254 0.16772 0.19170 0.20711 0.22036 Eigenvalues --- 0.22689 0.22927 0.23238 0.23460 0.23682 Eigenvalues --- 0.23879 0.24465 0.24665 0.24849 0.24904 Eigenvalues --- 0.25059 0.25211 0.25443 0.25842 0.26077 Eigenvalues --- 0.27037 0.28482 0.31934 0.33461 0.33999 Eigenvalues --- 0.34364 0.34623 0.34960 0.35228 0.35325 Eigenvalues --- 0.35359 0.35380 0.35461 0.35551 0.35709 Eigenvalues --- 0.35880 0.35953 0.36398 0.36638 0.39393 Eigenvalues --- 0.40123 0.40580 0.40961 0.41827 0.42376 Eigenvalues --- 0.43264 0.43707 0.44582 0.45356 0.45543 Eigenvalues --- 0.46115 0.46527 0.46669 0.47003 0.48921 Eigenvalues --- 0.49306 0.50833 0.51548 0.52152 0.52244 Eigenvalues --- 0.53208 0.53774 0.54415 0.56024 0.56604 Eigenvalues --- 0.60025 0.65898 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.14225239D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.88007854D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 -0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 -0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 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2.09110 A64 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12940 0.00000 0.00000 -0.00000 -0.00000 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 -0.00000 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0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 -0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 -0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 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0.00002 0.00002 0.09584 D82 -3.04649 0.00000 0.00000 0.00002 0.00002 -3.04648 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.296100D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184424 5.341901 7.723886 2 9 0 -0.328876 7.423314 1.449467 3 9 0 2.957723 10.173408 4.813212 4 8 0 2.719050 5.928616 5.038503 5 1 0 1.768669 5.754296 5.013080 6 7 0 5.161025 6.085098 1.612896 7 7 0 4.922072 8.146522 2.519089 8 7 0 4.749610 7.189706 3.458750 9 7 0 1.884174 7.712825 8.753834 10 7 0 -0.102150 9.172080 15.948278 11 6 0 5.165709 7.432946 1.435019 12 6 0 4.891453 5.970675 2.898521 13 6 0 4.419329 7.539630 4.816294 14 6 0 2.921000 7.321132 5.138648 15 6 0 2.018443 8.108163 4.122803 16 6 0 1.206824 7.407826 3.224549 17 6 0 0.446494 8.112714 2.301812 18 6 0 0.412224 9.511262 2.296259 19 6 0 1.251852 10.166440 3.164304 20 6 0 2.058532 9.501081 4.040548 21 6 0 2.569985 7.837819 6.475866 22 6 0 2.206125 7.113952 7.600574 23 6 0 1.742504 5.489932 9.354477 24 6 0 1.633561 6.829453 9.735286 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090077 6.428874 12.153208 27 6 0 0.738538 6.903639 13.406882 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730431 9.168729 12.535503 30 6 0 1.081560 8.683766 11.286006 31 6 0 0.192910 8.772491 14.897275 32 1 0 5.360173 7.903616 0.480967 33 1 0 4.789273 5.054058 3.461048 34 1 0 1.200427 6.325476 3.177417 35 1 0 -0.315435 10.020265 1.666420 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573555 4.608206 9.957100 38 1 0 1.235008 5.361452 12.023396 39 1 0 0.606574 6.217305 14.236263 40 1 0 0.589208 10.232905 12.691097 41 1 0 1.218971 9.363419 10.452474 42 1 0 4.679706 8.586965 4.956611 43 1 0 5.002332 6.920846 5.503855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072290 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653012 5.640111 4.209812 4.814433 7 N 6.515406 5.407364 3.637298 4.014954 4.678320 8 N 5.309044 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637748 4.768174 4.205248 4.224028 10 N 9.356245 14.605653 11.591168 11.726143 11.608607 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568439 5.609078 5.006827 3.049693 3.777560 13 C 4.275383 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046561 2.347240 3.638398 2.786632 2.499735 17 C 6.332195 1.342744 4.106077 4.174239 3.829002 18 C 7.069893 2.371879 3.640475 5.067218 4.830719 19 C 6.703405 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660184 4.206490 2.869202 2.955530 23 C 1.695887 8.397485 6.635871 4.446765 4.349517 24 C 2.561639 8.535727 6.096085 4.904036 4.844941 25 C 3.995034 9.758852 7.092429 6.362737 6.280249 26 C 4.690203 10.843081 8.448975 7.315931 7.203955 27 C 6.068448 12.016206 9.458717 8.654644 8.534522 28 C 6.772421 12.217508 9.308616 9.142593 9.036828 29 C 6.317466 11.272480 8.099629 8.405829 8.326052 30 C 5.007302 10.016764 6.901890 7.021647 6.957263 31 C 8.197109 13.525386 10.549649 10.567138 10.454177 32 H 8.313100 5.790852 5.449043 5.625592 6.169159 33 H 5.003986 5.987928 5.602738 2.745731 3.467447 34 H 4.754582 2.555353 4.535471 2.434616 2.004696 35 H 8.051663 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108020 2.224146 3.376028 3.632149 37 H 2.428728 9.160999 7.703700 5.219985 5.078871 38 H 4.403131 10.885999 8.837953 7.163294 7.041565 39 H 6.757736 12.877565 10.486780 9.441647 9.307628 40 H 7.151211 11.623722 8.226450 9.034673 8.966661 41 H 4.954785 9.338842 5.956561 6.584770 6.550950 42 H 4.941122 6.224150 2.345760 3.304194 4.062184 43 H 3.919465 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317293 2.956992 4.649814 12.061123 16 C 4.470206 3.853104 3.557211 5.578962 12.911982 17 C 5.178092 4.480977 4.550522 6.622343 13.698515 18 C 5.895481 4.717086 5.055089 6.863038 13.665915 19 C 5.860534 4.238736 4.602385 6.137011 12.893877 20 C 5.214202 3.514190 3.594835 5.044138 12.106644 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861046 1.338772 8.902145 23 C 8.483666 7.993100 6.833119 2.306966 7.774264 24 C 8.886524 8.038811 7.016727 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304379 10.509555 9.463860 3.719524 4.832095 27 C 12.622461 11.729908 10.730138 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183690 10.906114 10.122144 4.213289 3.512867 30 C 10.814998 9.586292 8.772271 2.828217 4.834915 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029078 34 H 4.265190 4.195265 3.663706 5.786940 13.148945 35 H 6.743888 5.627561 6.072824 7.771358 14.308612 36 H 6.293371 4.773212 4.194055 2.556602 9.721831 37 H 9.202006 8.891359 7.679846 3.344098 7.715643 38 H 11.149699 10.568013 9.436530 4.079265 5.631481 39 H 13.420503 12.634776 11.587282 5.824591 3.487690 40 H 12.681970 11.251509 10.573847 4.850750 3.494646 41 H 10.218871 8.839253 8.130352 2.460149 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573020 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165822 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582134 2.571974 3.621957 23 C 8.843723 7.199053 5.653473 4.745035 5.856764 24 C 9.040725 7.621859 5.697485 4.798784 5.769160 25 C 10.401987 9.046220 7.014425 6.164965 7.040207 26 C 11.510799 10.015470 8.133142 7.304276 8.256469 27 C 12.775191 11.337671 9.367545 8.561608 9.448976 28 C 13.041184 11.779341 9.628751 8.842432 9.595705 29 C 12.079130 10.973290 8.709083 7.932570 8.576555 30 C 10.737167 9.603440 7.369323 6.559750 7.247106 31 C 14.413724 13.186986 11.000397 10.236196 10.948203 32 H 1.081463 3.130579 4.451150 5.289882 4.946915 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911254 2.193748 2.672817 37 H 9.669984 7.917596 6.566549 5.691490 6.818112 38 H 11.482822 9.849065 8.174758 7.354091 8.401045 39 H 13.643142 12.122929 10.247997 9.452068 10.385124 40 H 12.469299 11.513925 9.161663 8.423488 8.942757 41 H 10.030850 9.058700 6.733128 5.941766 6.502273 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992541 4.257510 2.993126 22 C 4.498283 5.671923 6.091053 5.468894 4.288817 23 C 6.445252 7.635359 8.231596 7.773590 6.665360 24 C 6.550291 7.636258 8.001430 7.379633 6.304621 25 C 7.853037 8.849482 9.092338 8.412446 7.412323 26 C 8.982924 10.014965 10.349881 9.736322 8.728781 27 C 10.205557 11.174513 11.417185 10.761959 9.809042 28 C 10.437107 11.304760 11.376387 10.632536 9.758429 29 C 9.487971 10.291950 10.249912 9.438574 8.604567 30 C 8.162769 9.024697 9.052531 8.257685 7.356572 31 C 11.795883 12.615281 12.624559 11.862843 11.039924 32 H 5.002335 5.244372 5.510173 5.403607 5.111100 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300658 8.494427 9.169358 8.782912 7.692920 38 H 9.033722 10.134120 10.607313 10.078278 9.029982 39 H 11.092136 12.085087 12.387559 11.772864 10.809439 40 H 9.898386 10.604377 10.421360 9.550042 8.804912 41 H 7.487816 8.282167 8.197350 7.332349 6.468123 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737232 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270452 2.798770 29 C 6.471050 5.545567 4.967572 3.758866 2.422688 30 C 5.105730 4.160694 3.790544 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826902 9.881931 10.034136 11.375501 33 H 4.665158 5.296366 6.648706 7.244075 8.689837 34 H 3.878484 4.604068 6.256840 6.591453 7.960654 35 H 6.018264 7.072419 9.157797 8.893058 9.919556 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220099 4.855479 2.719777 2.747602 2.166067 39 H 8.167301 6.884396 5.064706 4.657061 3.406995 40 H 6.949029 6.185120 5.912606 4.627199 3.407022 41 H 4.468345 3.764028 4.059998 2.665938 2.147173 42 H 2.705602 3.908825 6.128621 5.933262 7.124243 43 H 2.775240 3.500328 5.244167 5.409435 6.721834 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515981 13.763674 13.980689 12.974855 11.647490 33 H 9.546089 10.897202 11.455160 10.758739 9.388924 34 H 8.977065 10.256197 10.628420 9.791770 8.445406 35 H 11.173463 12.192730 12.096101 10.952439 9.811945 36 H 6.257391 7.325873 7.312100 6.215278 4.918280 37 H 2.893350 4.226968 5.274262 5.306354 4.314886 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326693 9.474887 9.586128 8.565912 7.281296 43 H 7.730568 8.979871 9.340415 8.529139 7.205110 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874028 4.162546 0.000000 34 H 12.014909 5.202389 3.817953 0.000000 35 H 13.299281 6.172360 7.344519 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514531 5.834168 37 H 6.607025 10.723586 7.262116 7.003738 10.079387 38 H 4.580430 12.518276 9.275833 8.898420 11.461909 39 H 2.671523 14.650888 11.616943 11.075307 13.164861 40 H 2.675272 13.314464 11.386607 10.302994 11.063774 41 H 4.599810 10.895482 8.955316 7.883901 8.943188 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714265 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615625 2.225212 0.000000 39 H 8.328834 4.672845 2.454424 0.000000 40 H 6.535665 6.330949 4.959228 4.302660 0.000000 41 H 4.103698 4.794077 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497607 10.407576 8.903009 43 H 3.324282 6.077517 7.689529 9.801664 9.061007 41 42 43 41 H 0.000000 42 H 6.540955 0.000000 43 H 6.690951 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210299815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1717 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3460 2661. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 -0.000000011 -0.000000066 2 9 -0.000000661 -0.000000083 0.000000310 3 9 -0.000000515 0.000000132 -0.000000029 4 8 -0.000000074 0.000000106 -0.000000116 5 1 -0.000000057 0.000000022 -0.000000002 6 7 -0.000000515 0.000000434 -0.000000422 7 7 -0.000000601 0.000000388 -0.000000326 8 7 -0.000000387 0.000000350 -0.000000362 9 7 0.000000218 -0.000000070 0.000000023 10 7 0.000000979 -0.000000474 0.000000318 11 6 -0.000000670 0.000000451 -0.000000373 12 6 -0.000000351 0.000000366 -0.000000361 13 6 -0.000000261 0.000000268 -0.000000283 14 6 -0.000000196 0.000000100 -0.000000093 15 6 -0.000000390 0.000000058 0.000000040 16 6 -0.000000459 0.000000010 0.000000093 17 6 -0.000000618 -0.000000032 0.000000230 18 6 -0.000000764 -0.000000050 0.000000269 19 6 -0.000000721 0.000000024 0.000000185 20 6 -0.000000514 0.000000092 0.000000078 21 6 -0.000000078 0.000000057 -0.000000044 22 6 0.000000132 -0.000000032 -0.000000011 23 6 0.000000509 -0.000000101 -0.000000024 24 6 0.000000425 -0.000000139 0.000000054 25 6 0.000000546 -0.000000193 0.000000098 26 6 0.000000761 -0.000000248 0.000000105 27 6 0.000000867 -0.000000305 0.000000166 28 6 0.000000773 -0.000000349 0.000000206 29 6 0.000000553 -0.000000301 0.000000237 30 6 0.000000443 -0.000000227 0.000000172 31 6 0.000000881 -0.000000412 0.000000285 32 1 -0.000000831 0.000000488 -0.000000393 33 1 -0.000000188 0.000000344 -0.000000398 34 1 -0.000000347 0.000000012 0.000000084 35 1 -0.000000885 -0.000000089 0.000000380 36 1 -0.000000167 0.000000053 -0.000000011 37 1 0.000000665 -0.000000149 -0.000000006 38 1 0.000000844 -0.000000240 0.000000051 39 1 0.000001040 -0.000000353 0.000000154 40 1 0.000000473 -0.000000318 0.000000272 41 1 0.000000277 -0.000000188 0.000000168 42 1 -0.000000339 0.000000298 -0.000000287 43 1 -0.000000112 0.000000311 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 Search for a local minimum. Step number 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= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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= -1 0 0 Eigenvalues --- 0.00070 0.00347 0.00444 0.00489 0.00886 Eigenvalues --- 0.01234 0.01507 0.01533 0.01704 0.01787 Eigenvalues --- 0.01822 0.01882 0.01980 0.02021 0.02062 Eigenvalues --- 0.02063 0.02067 0.02127 0.02133 0.02168 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02258 Eigenvalues --- 0.02290 0.02300 0.02435 0.02481 0.02505 Eigenvalues --- 0.02570 0.03577 0.04648 0.04894 0.05340 Eigenvalues --- 0.05514 0.06175 0.06374 0.07277 0.07505 Eigenvalues --- 0.07933 0.08176 0.09480 0.12662 0.12979 Eigenvalues --- 0.15559 0.15661 0.15815 0.15975 0.15982 Eigenvalues --- 0.15997 0.16004 0.16009 0.16026 0.16117 Eigenvalues --- 0.16252 0.16739 0.19164 0.20719 0.22040 Eigenvalues --- 0.22689 0.22939 0.23256 0.23453 0.23682 Eigenvalues --- 0.23879 0.24460 0.24670 0.24858 0.24911 Eigenvalues --- 0.25059 0.25209 0.25449 0.25842 0.26067 Eigenvalues --- 0.27077 0.28483 0.31930 0.33463 0.34064 Eigenvalues --- 0.34373 0.34618 0.34959 0.35225 0.35326 Eigenvalues --- 0.35359 0.35377 0.35461 0.35551 0.35712 Eigenvalues --- 0.35880 0.35954 0.36426 0.36624 0.39417 Eigenvalues --- 0.40064 0.40622 0.40986 0.41810 0.42376 Eigenvalues --- 0.43250 0.43703 0.44594 0.45366 0.45544 Eigenvalues --- 0.46112 0.46534 0.46683 0.46994 0.48920 Eigenvalues --- 0.49348 0.50806 0.51550 0.52150 0.52231 Eigenvalues --- 0.53216 0.53793 0.54411 0.56037 0.56635 Eigenvalues --- 0.60041 0.66009 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.25479498D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.02187124D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 -0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 0.00000 0.00000 -0.00000 -0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 -0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 -0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 -0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 0.00000 0.00000 0.00000 0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10894 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-0.00004 -0.00004 0.09580 D82 -3.04648 -0.00000 0.00000 -0.00004 -0.00004 -3.04651 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 0.00000 -0.00000 -0.00000 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.139690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184434 5.341901 7.723888 2 9 0 -0.328878 7.423294 1.449472 3 9 0 2.957711 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038505 5 1 0 1.768680 5.754291 5.013082 6 7 0 5.161029 6.085108 1.612894 7 7 0 4.922068 8.146531 2.519087 8 7 0 4.749611 7.189716 3.458748 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102149 9.172083 15.948277 11 6 0 5.165706 7.432956 1.435017 12 6 0 4.891459 5.970685 2.898519 13 6 0 4.419330 7.539639 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018441 8.108158 4.122804 16 6 0 1.206825 7.407816 3.224552 17 6 0 0.446490 8.112699 2.301814 18 6 0 0.412212 9.511247 2.296261 19 6 0 1.251838 10.166430 3.164304 20 6 0 2.058522 9.501076 4.040547 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742511 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090036 6.428870 12.153199 27 6 0 0.738497 6.903637 13.406872 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730471 9.168734 12.535512 30 6 0 1.081600 8.683770 11.286015 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903627 0.480964 33 1 0 4.789284 5.054067 3.461047 34 1 0 1.200433 6.325466 3.177420 35 1 0 -0.315451 10.020245 1.666422 36 1 0 2.582195 8.914535 6.607938 37 1 0 1.573567 4.608205 9.957102 38 1 0 1.234932 5.361445 12.023379 39 1 0 0.606500 6.217299 14.236246 40 1 0 0.589280 10.232913 12.691112 41 1 0 1.219042 9.363425 10.452490 42 1 0 4.679703 8.586975 4.956608 43 1 0 5.002338 6.920858 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653011 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014955 4.678320 8 N 5.309046 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205247 4.224029 10 N 9.356246 14.605650 11.591165 11.726143 11.608608 11 C 7.267076 5.494612 4.878269 4.608063 5.211550 12 C 5.568441 5.609076 5.006826 3.049693 3.777559 13 C 4.275385 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046558 2.347239 3.638398 2.786631 2.499733 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660182 4.206490 2.869202 2.955530 23 C 1.695887 8.397480 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758848 7.092428 6.362737 6.280249 26 C 4.690203 10.843061 8.448977 7.315931 7.203949 27 C 6.068448 12.016187 9.458718 8.654644 8.534517 28 C 6.772422 12.217504 9.308614 9.142593 9.036829 29 C 6.317467 11.272492 8.099625 8.405829 8.326058 30 C 5.007302 10.016778 6.901885 7.021647 6.957270 31 C 8.197109 13.525383 10.549646 10.567138 10.454178 32 H 8.313102 5.790851 5.449042 5.625592 6.169158 33 H 5.003989 5.987926 5.602737 2.745730 3.467445 34 H 4.754579 2.555353 4.535472 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160994 7.703699 5.219985 5.078870 38 H 4.403131 10.885965 8.837958 7.163294 7.041554 39 H 6.757737 12.877536 10.486782 9.441646 9.307620 40 H 7.151212 11.623745 8.226442 9.034674 8.966671 41 H 4.954786 9.338871 5.956553 6.584771 6.550962 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579912 14.374897 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334617 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649813 12.061121 16 C 4.470205 3.853105 3.557211 5.578961 12.911980 17 C 5.178090 4.480977 4.550522 6.622341 13.698512 18 C 5.895480 4.717087 5.055088 6.863036 13.665911 19 C 5.860532 4.238737 4.602385 6.137009 12.893873 20 C 5.214200 3.514190 3.594835 5.044137 12.106641 21 C 5.782214 4.613426 3.778069 2.382246 9.932126 22 C 6.755907 5.853552 4.861046 1.338772 8.902145 23 C 8.483668 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304388 10.509564 9.463871 3.719526 4.832095 27 C 12.622468 11.729916 10.730147 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183685 10.906106 10.122136 4.213287 3.512867 30 C 10.814992 9.586284 8.772264 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265189 4.195265 3.663706 5.786939 13.148944 35 H 6.743886 5.627562 6.072823 7.771355 14.308607 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715646 38 H 11.149715 10.568030 9.436549 4.079267 5.631481 39 H 13.420515 12.634788 11.587296 5.824593 3.487690 40 H 12.681960 11.251495 10.573834 4.850748 3.494646 41 H 10.218860 8.839238 8.130336 2.460146 5.655601 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784428 2.562891 1.570340 0.000000 16 C 4.344630 3.968397 3.587646 2.570931 1.398591 17 C 4.846070 4.970114 4.736503 3.846742 2.405630 18 C 5.258968 5.741250 5.127845 4.378333 2.808004 19 C 5.077468 5.560734 4.434197 3.844459 2.396431 20 C 4.551978 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510808 10.015480 8.133154 7.304278 8.256463 27 C 12.775198 11.337680 9.367555 8.561609 9.448971 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079123 10.973284 8.709074 7.932568 8.576558 30 C 10.737161 9.603434 7.369313 6.559748 7.247109 31 C 14.413723 13.186987 11.000397 10.236195 10.948201 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176478 34 H 4.470559 3.718512 3.810698 2.792514 2.177356 35 H 6.065534 6.710359 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193749 2.672818 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482838 9.849083 8.174779 7.354096 8.401036 39 H 13.643154 12.122943 10.248013 9.452071 10.385116 40 H 12.469287 11.513914 9.161648 8.423485 8.942762 41 H 10.030837 9.058687 6.733109 5.941762 6.502281 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091052 5.468893 4.288816 23 C 6.445249 7.635355 8.231591 7.773586 6.665358 24 C 6.550289 7.636254 8.001426 7.379630 6.304619 25 C 7.853034 8.849478 9.092334 8.412443 7.412321 26 C 8.982912 10.014949 10.349865 9.736311 8.728776 27 C 10.205546 11.174498 11.417170 10.761948 9.809037 28 C 10.437105 11.304757 11.376383 10.632532 9.758427 29 C 9.487978 10.291959 10.249920 9.438578 8.604568 30 C 8.162777 9.024708 9.052540 8.257690 7.356573 31 C 11.795881 12.615278 12.624555 11.862840 11.039921 32 H 5.002335 5.244371 5.510173 5.403606 5.111099 33 H 4.293027 5.436811 6.354679 6.223973 5.250597 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685100 37 H 7.300655 8.494423 9.169354 8.782909 7.692919 38 H 9.033703 10.134094 10.607288 10.078262 9.029975 39 H 11.092120 12.085065 12.387537 11.772849 10.809432 40 H 9.898399 10.604395 10.421376 9.550051 8.804915 41 H 7.487833 8.282190 8.197372 7.332363 6.468129 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105727 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665157 5.296367 6.648709 7.244077 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960652 35 H 6.018263 7.072417 9.157792 8.893053 9.919551 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855482 2.719775 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908826 6.128624 5.933264 7.124245 43 H 2.775241 3.500330 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515989 13.763681 13.980689 12.974849 11.647484 33 H 9.546100 10.897212 11.455163 10.758734 9.388918 34 H 8.977053 10.256186 10.628418 9.791778 8.445415 35 H 11.173444 12.192712 12.096096 10.952449 9.811956 36 H 6.257394 7.325875 7.312099 6.215274 4.918276 37 H 2.893348 4.226969 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326706 9.474898 9.586128 8.565901 7.281284 43 H 7.730586 8.979886 9.340418 8.529128 7.205098 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014908 5.202389 3.817951 0.000000 35 H 13.299276 6.172360 7.344517 4.269943 0.000000 36 H 8.627975 6.802858 5.447695 4.514532 5.834169 37 H 6.607028 10.723588 7.262118 7.003735 10.079382 38 H 4.580430 12.518290 9.275852 8.898399 11.461879 39 H 2.671523 14.650898 11.616957 11.075291 13.164834 40 H 2.675272 13.314453 11.386597 10.303009 11.063795 41 H 4.599810 10.895469 8.955304 7.883919 8.943214 42 H 10.907913 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615631 2.225206 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535659 6.330954 4.959227 4.302660 0.000000 41 H 4.103690 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497632 10.407594 8.902990 43 H 3.324282 6.077521 7.689560 9.801687 9.060987 41 42 43 41 H 0.000000 42 H 6.540930 0.000000 43 H 6.690925 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211100564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1380. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2859 1380. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000000032 -0.000000077 2 9 -0.000000651 -0.000000071 0.000000318 3 9 -0.000000486 0.000000145 -0.000000019 4 8 -0.000000111 0.000000076 -0.000000113 5 1 -0.000000027 0.000000020 0.000000001 6 7 -0.000000512 0.000000417 -0.000000408 7 7 -0.000000621 0.000000361 -0.000000342 8 7 -0.000000388 0.000000342 -0.000000300 9 7 0.000000229 -0.000000077 0.000000013 10 7 0.000000973 -0.000000471 0.000000333 11 6 -0.000000655 0.000000475 -0.000000386 12 6 -0.000000355 0.000000379 -0.000000401 13 6 -0.000000245 0.000000264 -0.000000282 14 6 -0.000000169 0.000000168 -0.000000100 15 6 -0.000000403 0.000000067 0.000000037 16 6 -0.000000451 0.000000025 0.000000104 17 6 -0.000000638 -0.000000053 0.000000219 18 6 -0.000000748 -0.000000031 0.000000275 19 6 -0.000000698 0.000000012 0.000000186 20 6 -0.000000593 0.000000057 0.000000052 21 6 -0.000000085 0.000000027 -0.000000049 22 6 0.000000127 0.000000020 -0.000000023 23 6 0.000000504 -0.000000118 0.000000004 24 6 0.000000410 -0.000000133 0.000000046 25 6 0.000000550 -0.000000206 0.000000115 26 6 0.000000762 -0.000000259 0.000000111 27 6 0.000000883 -0.000000306 0.000000172 28 6 0.000000764 -0.000000339 0.000000234 29 6 0.000000538 -0.000000299 0.000000225 30 6 0.000000438 -0.000000209 0.000000173 31 6 0.000000891 -0.000000423 0.000000246 32 1 -0.000000830 0.000000484 -0.000000389 33 1 -0.000000190 0.000000354 -0.000000398 34 1 -0.000000342 0.000000023 0.000000088 35 1 -0.000000884 -0.000000092 0.000000382 36 1 -0.000000158 0.000000045 -0.000000022 37 1 0.000000662 -0.000000149 -0.000000004 38 1 0.000000858 -0.000000231 0.000000054 39 1 0.000001049 -0.000000353 0.000000149 40 1 0.000000466 -0.000000320 0.000000267 41 1 0.000000266 -0.000000193 0.000000164 42 1 -0.000000334 0.000000289 -0.000000281 43 1 -0.000000119 0.000000316 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001049 RMS 0.000000380 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 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= -5.64D-11 DEPred=-2.14D-12 R= 2.64D+01 Trust test= 2.64D+01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00071 0.00350 0.00445 0.00490 0.00881 Eigenvalues --- 0.01234 0.01508 0.01533 0.01703 0.01787 Eigenvalues --- 0.01822 0.01886 0.01974 0.02020 0.02061 Eigenvalues --- 0.02063 0.02069 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02270 Eigenvalues --- 0.02289 0.02300 0.02435 0.02481 0.02505 Eigenvalues --- 0.02568 0.03581 0.04646 0.04894 0.05343 Eigenvalues --- 0.05514 0.06188 0.06373 0.07285 0.07497 Eigenvalues --- 0.07932 0.08174 0.09476 0.12656 0.12983 Eigenvalues --- 0.15564 0.15661 0.15806 0.15972 0.15982 Eigenvalues --- 0.15998 0.16003 0.16009 0.16025 0.16116 Eigenvalues --- 0.16253 0.16748 0.19164 0.20736 0.22039 Eigenvalues --- 0.22692 0.22936 0.23253 0.23446 0.23677 Eigenvalues --- 0.23879 0.24461 0.24670 0.24856 0.24908 Eigenvalues --- 0.25059 0.25211 0.25453 0.25841 0.26074 Eigenvalues --- 0.27070 0.28484 0.31926 0.33471 0.34050 Eigenvalues --- 0.34372 0.34621 0.34960 0.35225 0.35324 Eigenvalues --- 0.35359 0.35379 0.35460 0.35551 0.35715 Eigenvalues --- 0.35879 0.35954 0.36407 0.36632 0.39446 Eigenvalues --- 0.40148 0.40614 0.40977 0.41820 0.42376 Eigenvalues --- 0.43247 0.43700 0.44581 0.45360 0.45543 Eigenvalues --- 0.46109 0.46530 0.46677 0.46994 0.48922 Eigenvalues --- 0.49335 0.50806 0.51543 0.52151 0.52288 Eigenvalues --- 0.53196 0.53783 0.54412 0.56045 0.56635 Eigenvalues --- 0.60033 0.65968 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.60515825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.13026049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 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0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12940 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.13456 D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05867 0.00000 0.00000 0.00005 0.00005 -3.05863 D80 0.08220 0.00000 0.00000 0.00005 0.00005 0.08225 D81 0.09580 0.00000 0.00000 0.00005 0.00005 0.09585 D82 -3.04651 0.00000 0.00000 0.00005 0.00005 -3.04647 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00000 -0.00000 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.605346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184421 5.341901 7.723885 2 9 0 -0.328875 7.423319 1.449466 3 9 0 2.957727 10.173408 4.813213 4 8 0 2.719048 5.928616 5.038502 5 1 0 1.768667 5.754298 5.013079 6 7 0 5.161024 6.085095 1.612896 7 7 0 4.922073 8.146519 2.519090 8 7 0 4.749609 7.189704 3.458750 9 7 0 1.884174 7.712825 8.753834 10 7 0 -0.102150 9.172080 15.948278 11 6 0 5.165709 7.432943 1.435020 12 6 0 4.891451 5.970673 2.898521 13 6 0 4.419328 7.539628 4.816295 14 6 0 2.920999 7.321132 5.138648 15 6 0 2.018444 8.108164 4.122803 16 6 0 1.206825 7.407829 3.224549 17 6 0 0.446495 8.112717 2.301811 18 6 0 0.412227 9.511265 2.296259 19 6 0 1.251856 10.166442 3.164304 20 6 0 2.058534 9.501082 4.040548 21 6 0 2.569985 7.837819 6.475866 22 6 0 2.206124 7.113952 7.600574 23 6 0 1.742502 5.489932 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090088 6.428875 12.153211 27 6 0 0.738549 6.903640 13.406885 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730420 9.168728 12.535501 30 6 0 1.081550 8.683765 11.286004 31 6 0 0.192910 8.772491 14.897275 32 1 0 5.360174 7.903614 0.480968 33 1 0 4.789270 5.054055 3.461048 34 1 0 1.200426 6.325478 3.177416 35 1 0 -0.315431 10.020269 1.666419 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573550 4.608206 9.957100 38 1 0 1.235029 5.361454 12.023400 39 1 0 0.606594 6.217306 14.236268 40 1 0 0.589188 10.232903 12.691092 41 1 0 1.218952 9.363417 10.452470 42 1 0 4.679708 8.586962 4.956611 43 1 0 5.002331 6.920842 5.503855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072291 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773336 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653012 5.640111 4.209812 4.814433 7 N 6.515406 5.407363 3.637298 4.014954 4.678320 8 N 5.309043 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637748 4.768174 4.205248 4.224029 10 N 9.356245 14.605654 11.591168 11.726143 11.608607 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568439 5.609077 5.006827 3.049693 3.777560 13 C 4.275382 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046561 2.347239 3.638398 2.786632 2.499735 17 C 6.332195 1.342744 4.106077 4.174239 3.829002 18 C 7.069894 2.371879 3.640475 5.067218 4.830719 19 C 6.703406 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660184 4.206490 2.869202 2.955530 23 C 1.695887 8.397486 6.635871 4.446765 4.349517 24 C 2.561639 8.535728 6.096085 4.904036 4.844941 25 C 3.995034 9.758854 7.092429 6.362737 6.280250 26 C 4.690203 10.843087 8.448975 7.315931 7.203957 27 C 6.068448 12.016211 9.458717 8.654644 8.534524 28 C 6.772421 12.217509 9.308616 9.142593 9.036828 29 C 6.317466 11.272477 8.099630 8.405829 8.326051 30 C 5.007302 10.016761 6.901891 7.021647 6.957262 31 C 8.197108 13.525387 10.549649 10.567138 10.454177 32 H 8.313100 5.790851 5.449043 5.625592 6.169159 33 H 5.003986 5.987928 5.602738 2.745731 3.467447 34 H 4.754582 2.555353 4.535471 2.434616 2.004696 35 H 8.051663 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108020 2.224146 3.376028 3.632149 37 H 2.428728 9.161000 7.703700 5.219985 5.078871 38 H 4.403131 10.886008 8.837952 7.163294 7.041569 39 H 6.757736 12.877572 10.486779 9.441647 9.307631 40 H 7.151211 11.623716 8.226451 9.034673 8.966658 41 H 4.954785 9.338834 5.956563 6.584770 6.550946 42 H 4.941121 6.224150 2.345760 3.304194 4.062184 43 H 3.919465 6.716570 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537361 12 C 1.318557 2.208894 1.349079 6.809075 14.334617 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317293 2.956992 4.649815 12.061124 16 C 4.470206 3.853104 3.557211 5.578963 12.911982 17 C 5.178092 4.480977 4.550522 6.622344 13.698515 18 C 5.895481 4.717086 5.055088 6.863039 13.665916 19 C 5.860534 4.238736 4.602385 6.137012 12.893878 20 C 5.214202 3.514190 3.594835 5.044139 12.106644 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483666 7.993099 6.833119 2.306966 7.774263 24 C 8.886523 8.038810 7.016727 1.344024 6.863079 25 C 10.307778 9.344274 8.378397 2.437870 5.391418 26 C 11.304377 10.509553 9.463858 3.719524 4.832095 27 C 12.622459 11.729906 10.730136 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183692 10.906116 10.122146 4.213289 3.512867 30 C 10.815000 9.586294 8.772274 2.828217 4.834914 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029078 34 H 4.265190 4.195265 3.663706 5.786941 13.148945 35 H 6.743888 5.627561 6.072824 7.771359 14.308613 36 H 6.293371 4.773211 4.194055 2.556602 9.721831 37 H 9.202006 8.891359 7.679846 3.344098 7.715642 38 H 11.149695 10.568008 9.436525 4.079264 5.631481 39 H 13.420500 12.634773 11.587278 5.824591 3.487690 40 H 12.681973 11.251512 10.573850 4.850751 3.494646 41 H 10.218875 8.839257 8.130356 2.460150 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573019 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165822 2.588793 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582134 2.571973 3.621957 23 C 8.843723 7.199053 5.653472 4.745035 5.856764 24 C 9.040724 7.621858 5.697485 4.798784 5.769160 25 C 10.401987 9.046220 7.014425 6.164965 7.040207 26 C 11.510797 10.015468 8.133139 7.304276 8.256471 27 C 12.775189 11.337669 9.367542 8.561607 9.448978 28 C 13.041184 11.779341 9.628751 8.842432 9.595705 29 C 12.079132 10.973292 8.709085 7.932571 8.576555 30 C 10.737169 9.603442 7.369325 6.559750 7.247105 31 C 14.413724 13.186985 11.000397 10.236196 10.948203 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911255 2.193748 2.672817 37 H 9.669984 7.917596 6.566549 5.691490 6.818113 38 H 11.482818 9.849061 8.174752 7.354090 8.401047 39 H 13.643139 12.122926 10.247993 9.452068 10.385126 40 H 12.469302 11.513928 9.161667 8.423489 8.942755 41 H 10.030854 9.058704 6.733134 5.941767 6.502271 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992541 4.257510 2.993126 22 C 4.498284 5.671923 6.091054 5.468895 4.288818 23 C 6.445253 7.635360 8.231597 7.773590 6.665361 24 C 6.550292 7.636259 8.001431 7.379634 6.304621 25 C 7.853038 8.849483 9.092339 8.412447 7.412324 26 C 8.982927 10.014970 10.349885 9.736325 8.728782 27 C 10.205560 11.174517 11.417189 10.761961 9.809043 28 C 10.437108 11.304761 11.376388 10.632537 9.758429 29 C 9.487969 10.291947 10.249910 9.438573 8.604567 30 C 8.162767 9.024694 9.052528 8.257684 7.356571 31 C 11.795883 12.615281 12.624559 11.862844 11.039924 32 H 5.002335 5.244372 5.510173 5.403607 5.111100 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863686 3.898166 2.685099 37 H 7.300659 8.494428 9.169359 8.782912 7.692921 38 H 9.033728 10.134127 10.607319 10.078282 9.029984 39 H 11.092140 12.085093 12.387565 11.772868 10.809441 40 H 9.898382 10.604373 10.421355 9.550039 8.804911 41 H 7.487811 8.282160 8.197344 7.332345 6.468121 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407778 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471050 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790544 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826902 9.881931 10.034136 11.375501 33 H 4.665158 5.296366 6.648706 7.244074 8.689837 34 H 3.878484 4.604068 6.256841 6.591454 7.960655 35 H 6.018264 7.072419 9.157798 8.893059 9.919557 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220098 4.855478 2.719778 2.747602 2.166067 39 H 8.167300 6.884396 5.064706 4.657061 3.406995 40 H 6.949030 6.185120 5.912606 4.627199 3.407022 41 H 4.468346 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128621 5.933261 7.124243 43 H 2.775240 3.500328 5.244166 5.409434 6.721833 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515979 13.763673 13.980689 12.974857 11.647492 33 H 9.546087 10.897200 11.455160 10.758741 9.388925 34 H 8.977068 10.256200 10.628420 9.791768 8.445404 35 H 11.173468 12.192735 12.096102 10.952436 9.811942 36 H 6.257391 7.325872 7.312100 6.215279 4.918282 37 H 2.893350 4.226968 5.274262 5.306353 4.314885 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326689 9.474884 9.586128 8.565915 7.281299 43 H 7.730563 8.979867 9.340415 8.529142 7.205114 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874027 4.162546 0.000000 34 H 12.014910 5.202389 3.817953 0.000000 35 H 13.299282 6.172360 7.344518 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514531 5.834168 37 H 6.607024 10.723587 7.262116 7.003739 10.079388 38 H 4.580430 12.518272 9.275829 8.898426 11.461917 39 H 2.671523 14.650885 11.616940 11.075312 13.164868 40 H 2.675272 13.314467 11.386609 10.302991 11.063768 41 H 4.599810 10.895485 8.955320 7.883897 8.943180 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714265 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615623 2.225214 0.000000 39 H 8.328833 4.672846 2.454424 0.000000 40 H 6.535667 6.330948 4.959228 4.302660 0.000000 41 H 4.103700 4.794076 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497601 10.407572 8.903015 43 H 3.324282 6.077517 7.689520 9.801658 9.061013 41 42 43 41 H 0.000000 42 H 6.540961 0.000000 43 H 6.690958 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210206135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000040 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2898 545. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2535 1385. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000000023 -0.000000072 2 9 -0.000000675 -0.000000095 0.000000296 3 9 -0.000000502 0.000000140 -0.000000012 4 8 -0.000000070 0.000000126 -0.000000117 5 1 -0.000000069 0.000000008 -0.000000000 6 7 -0.000000521 0.000000451 -0.000000422 7 7 -0.000000598 0.000000396 -0.000000321 8 7 -0.000000391 0.000000357 -0.000000347 9 7 0.000000212 -0.000000075 0.000000029 10 7 0.000000976 -0.000000468 0.000000332 11 6 -0.000000667 0.000000412 -0.000000375 12 6 -0.000000337 0.000000369 -0.000000391 13 6 -0.000000278 0.000000281 -0.000000285 14 6 -0.000000183 0.000000118 -0.000000108 15 6 -0.000000403 0.000000054 0.000000033 16 6 -0.000000421 0.000000008 0.000000140 17 6 -0.000000613 -0.000000010 0.000000229 18 6 -0.000000760 -0.000000016 0.000000282 19 6 -0.000000736 0.000000003 0.000000166 20 6 -0.000000533 0.000000057 0.000000059 21 6 -0.000000078 0.000000070 -0.000000067 22 6 0.000000117 -0.000000029 0.000000011 23 6 0.000000504 -0.000000107 -0.000000002 24 6 0.000000440 -0.000000135 0.000000050 25 6 0.000000537 -0.000000203 0.000000105 26 6 0.000000762 -0.000000253 0.000000088 27 6 0.000000861 -0.000000335 0.000000151 28 6 0.000000765 -0.000000337 0.000000231 29 6 0.000000567 -0.000000286 0.000000224 30 6 0.000000454 -0.000000233 0.000000154 31 6 0.000000882 -0.000000413 0.000000283 32 1 -0.000000833 0.000000486 -0.000000383 33 1 -0.000000186 0.000000344 -0.000000397 34 1 -0.000000348 0.000000011 0.000000083 35 1 -0.000000880 -0.000000096 0.000000385 36 1 -0.000000164 0.000000046 -0.000000010 37 1 0.000000668 -0.000000137 -0.000000016 38 1 0.000000836 -0.000000231 0.000000051 39 1 0.000001037 -0.000000358 0.000000157 40 1 0.000000474 -0.000000307 0.000000273 41 1 0.000000281 -0.000000190 0.000000172 42 1 -0.000000339 0.000000289 -0.000000288 43 1 -0.000000106 0.000000306 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 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= 2.36D-11 DEPred=-3.61D-12 R=-6.56D+00 Trust test=-6.56D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00349 0.00448 0.00489 0.00886 Eigenvalues --- 0.01236 0.01506 0.01533 0.01704 0.01787 Eigenvalues --- 0.01823 0.01878 0.01983 0.02021 0.02059 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02250 Eigenvalues --- 0.02290 0.02300 0.02437 0.02481 0.02505 Eigenvalues --- 0.02570 0.03577 0.04650 0.04893 0.05342 Eigenvalues --- 0.05514 0.06188 0.06374 0.07285 0.07509 Eigenvalues --- 0.07932 0.08175 0.09482 0.12663 0.12978 Eigenvalues --- 0.15563 0.15656 0.15817 0.15972 0.15983 Eigenvalues --- 0.15998 0.16004 0.16009 0.16026 0.16117 Eigenvalues --- 0.16252 0.16721 0.19168 0.20742 0.22040 Eigenvalues --- 0.22687 0.22942 0.23265 0.23437 0.23677 Eigenvalues --- 0.23879 0.24460 0.24678 0.24862 0.24912 Eigenvalues --- 0.25058 0.25206 0.25461 0.25841 0.26068 Eigenvalues --- 0.27095 0.28490 0.31923 0.33478 0.34076 Eigenvalues --- 0.34377 0.34620 0.34961 0.35226 0.35325 Eigenvalues --- 0.35359 0.35379 0.35461 0.35551 0.35714 Eigenvalues --- 0.35880 0.35954 0.36444 0.36624 0.39477 Eigenvalues --- 0.40128 0.40631 0.40987 0.41819 0.42376 Eigenvalues --- 0.43232 0.43696 0.44596 0.45370 0.45549 Eigenvalues --- 0.46106 0.46528 0.46684 0.46979 0.48925 Eigenvalues --- 0.49374 0.50797 0.51551 0.52152 0.52291 Eigenvalues --- 0.53178 0.53794 0.54414 0.56057 0.56640 Eigenvalues --- 0.60045 0.66035 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.75630312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.85180698D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 -0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19049 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00001 0.00001 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78020 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 -0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98103 0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10894 -0.00000 0.00000 -0.00000 -0.00000 0.10893 D46 -3.01886 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D47 -1.94750 -0.00000 0.00000 -0.00000 -0.00000 -1.94751 D48 1.20789 -0.00000 0.00000 -0.00000 -0.00000 1.20789 D49 2.23457 -0.00000 0.00000 -0.00000 -0.00000 2.23457 D50 -0.89322 -0.00000 0.00000 -0.00000 -0.00000 -0.89322 D51 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10489 D52 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D53 -0.02426 -0.00000 0.00000 -0.00000 -0.00000 -0.02426 D54 3.04301 0.00000 0.00000 -0.00000 -0.00000 3.04301 D55 0.06305 -0.00000 0.00000 0.00000 0.00000 0.06305 D56 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D57 -3.01657 -0.00000 0.00000 -0.00000 -0.00000 -3.01657 D58 0.07856 0.00000 0.00000 0.00000 0.00000 0.07856 D59 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 -0.00000 0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 -0.00000 0.00000 -0.00000 -0.00000 0.07407 D62 -3.13456 -0.00000 0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 -0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00001 -0.00001 -3.12177 D78 0.00755 -0.00000 0.00000 -0.00001 -0.00001 0.00754 D79 -3.05863 -0.00000 0.00000 -0.00008 -0.00008 -3.05871 D80 0.08225 -0.00000 0.00000 -0.00008 -0.00008 0.08216 D81 0.09585 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-0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.081712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184442 5.341901 7.723890 2 9 0 -0.328877 7.423274 1.449472 3 9 0 2.957696 10.173410 4.813208 4 8 0 2.719068 5.928616 5.038507 5 1 0 1.768689 5.754287 5.013083 6 7 0 5.161033 6.085119 1.612893 7 7 0 4.922066 8.146542 2.519086 8 7 0 4.749612 7.189726 3.458747 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102146 9.172086 15.948277 11 6 0 5.165706 7.432967 1.435016 12 6 0 4.891464 5.970695 2.898519 13 6 0 4.419330 7.539648 4.816292 14 6 0 2.921004 7.321134 5.138650 15 6 0 2.018438 8.108154 4.122803 16 6 0 1.206826 7.407806 3.224552 17 6 0 0.446487 8.112684 2.301814 18 6 0 0.412201 9.511231 2.296259 19 6 0 1.251823 10.166420 3.164302 20 6 0 2.058511 9.501072 4.040546 21 6 0 2.569986 7.837820 6.475867 22 6 0 2.206132 7.113952 7.600576 23 6 0 1.742517 5.489932 9.354479 24 6 0 1.633565 6.829452 9.735288 25 6 0 1.264058 7.309499 11.076763 26 6 0 1.089996 6.428867 12.153190 27 6 0 0.738457 6.903634 13.406863 28 6 0 0.555682 8.279165 13.604819 29 6 0 0.730513 9.168739 12.535521 30 6 0 1.081641 8.683773 11.286025 31 6 0 0.192913 8.772496 14.897274 32 1 0 5.360165 7.903638 0.480964 33 1 0 4.789292 5.054077 3.461047 34 1 0 1.200441 6.325456 3.177421 35 1 0 -0.315465 10.020225 1.666420 36 1 0 2.582190 8.914536 6.607938 37 1 0 1.573579 4.608204 9.957104 38 1 0 1.234856 5.361437 12.023363 39 1 0 0.606428 6.217294 14.236229 40 1 0 0.589353 10.232920 12.691129 41 1 0 1.219113 9.363431 10.452507 42 1 0 4.679697 8.586986 4.956606 43 1 0 5.002342 6.920871 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072284 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940156 4.257462 0.000000 5 H 2.773334 4.459218 4.580649 0.966570 0.000000 6 N 6.837890 5.653006 5.640110 4.209812 4.814430 7 N 6.515410 5.407365 3.637299 4.014956 4.678321 8 N 5.309048 5.466515 3.734689 2.865161 3.655455 9 N 2.602349 7.637746 4.768173 4.205247 4.224030 10 N 9.356247 14.605653 11.591162 11.726143 11.608610 11 C 7.267077 5.494610 4.878270 4.608063 5.211550 12 C 5.568442 5.609071 5.006826 3.049692 3.777557 13 C 4.275387 5.821898 3.012157 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046557 2.347240 3.638398 2.786631 2.499732 17 C 6.332190 1.342744 4.106077 4.174238 3.829000 18 C 7.069888 2.371879 3.640475 5.067217 4.830717 19 C 6.703402 3.600570 2.372539 4.860497 4.811659 20 C 5.557119 4.090297 1.362931 3.767585 3.881781 21 C 2.817058 5.817208 2.893050 2.394429 2.668881 22 C 1.776468 6.660183 4.206490 2.869202 2.955531 23 C 1.695887 8.397478 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844941 25 C 3.995035 9.758848 7.092427 6.362737 6.280250 26 C 4.690203 10.843045 8.448979 7.315931 7.203944 27 C 6.068449 12.016174 9.458719 8.654644 8.534513 28 C 6.772422 12.217506 9.308612 9.142594 9.036831 29 C 6.317467 11.272509 8.099619 8.405830 8.326065 30 C 5.007303 10.016796 6.901880 7.021648 6.957278 31 C 8.197110 13.525386 10.549643 10.567138 10.454180 32 H 8.313103 5.790851 5.449042 5.625594 6.169159 33 H 5.003990 5.987920 5.602737 2.745729 3.467442 34 H 4.754578 2.555352 4.535472 2.434615 2.004694 35 H 8.051657 2.606032 4.543052 6.109061 5.808794 36 H 3.763943 6.108023 2.224146 3.376029 3.632151 37 H 2.428727 9.160992 7.703699 5.219984 5.078870 38 H 4.403131 10.885936 8.837963 7.163295 7.041543 39 H 6.757737 12.877514 10.486784 9.441646 9.307612 40 H 7.151213 11.623774 8.226434 9.034675 8.966681 41 H 4.954787 9.338904 5.956545 6.584771 6.550976 42 H 4.941126 6.224149 2.345760 3.304194 4.062184 43 H 3.919473 6.716570 3.903406 2.532677 3.472504 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352109 0.000000 9 N 8.023731 6.949027 6.043369 0.000000 10 N 15.579912 14.374895 13.544654 7.604927 0.000000 11 C 1.359542 1.320514 2.080333 8.025700 15.537359 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686282 12.125580 14 C 4.356193 3.398185 2.486594 3.781270 11.376006 15 C 4.502024 3.317294 2.956990 4.649814 12.061122 16 C 4.470201 3.853105 3.557210 5.578961 12.911982 17 C 5.178086 4.480978 4.550520 6.622342 13.698514 18 C 5.895476 4.717088 5.055087 6.863036 13.665912 19 C 5.860530 4.238738 4.602384 6.137009 12.893872 20 C 5.214199 3.514191 3.594834 5.044137 12.106640 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755907 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993104 6.833123 2.306966 7.774266 24 C 8.886527 8.038814 7.016731 1.344024 6.863080 25 C 10.307781 9.344276 8.378400 2.437870 5.391419 26 C 11.304395 10.509573 9.463880 3.719527 4.832095 27 C 12.622475 11.729923 10.730155 4.859849 3.508743 28 C 13.031860 11.915384 11.032620 5.061391 2.592652 29 C 12.183679 10.906098 10.122128 4.213286 3.512867 30 C 10.814986 9.586276 8.772255 2.828213 4.834915 31 C 14.435338 13.265604 12.414047 6.459498 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452464 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265185 4.195266 3.663704 5.786940 13.148947 35 H 6.743883 5.627563 6.072822 7.771356 14.308609 36 H 6.293370 4.773211 4.194054 2.556602 9.721827 37 H 9.202009 8.891362 7.679849 3.344098 7.715648 38 H 11.149729 10.568046 9.436567 4.079270 5.631481 39 H 13.420526 12.634800 11.587308 5.824594 3.487690 40 H 12.681948 11.251481 10.573819 4.850746 3.494646 41 H 10.218847 8.839222 8.130319 2.460142 5.655601 42 H 4.203741 2.488822 2.049587 4.795627 12.001049 43 H 3.982867 3.227622 2.078127 4.573022 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332216 3.274841 1.548109 0.000000 15 C 4.193491 3.784426 2.562890 1.570340 0.000000 16 C 4.344629 3.968393 3.587645 2.570931 1.398591 17 C 4.846069 4.970110 4.736502 3.846742 2.405630 18 C 5.258967 5.741247 5.127845 4.378333 2.808004 19 C 5.077467 5.560731 4.434197 3.844459 2.396431 20 C 4.551977 4.668341 3.165822 2.588794 1.395920 21 C 5.684351 4.655409 2.502632 1.475916 2.431912 22 C 6.846530 5.534201 3.582136 2.571973 3.621956 23 C 8.843727 7.199057 5.653477 4.745035 5.856761 24 C 9.040727 7.621862 5.697489 4.798784 5.769158 25 C 10.401989 9.046223 7.014428 6.164965 7.040205 26 C 11.510815 10.015489 8.133164 7.304280 8.256459 27 C 12.775204 11.337687 9.367563 8.561610 9.448967 28 C 13.041183 11.779342 9.628752 8.842431 9.595703 29 C 12.079116 10.973277 8.709064 7.932566 8.576562 30 C 10.737153 9.603426 7.369303 6.559745 7.247114 31 C 14.413722 13.186986 11.000396 10.236195 10.948201 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382957 4.176474 34 H 4.470557 3.718507 3.810697 2.792514 2.177356 35 H 6.065532 6.710355 6.204292 5.460421 3.890622 36 H 5.968980 5.268656 2.911253 2.193749 2.672819 37 H 9.669987 7.917599 6.566552 5.691490 6.818110 38 H 11.482852 9.849099 8.174799 7.354100 8.401029 39 H 13.643164 12.122954 10.248027 9.452073 10.385110 40 H 12.469275 11.513902 9.161631 8.423481 8.942769 41 H 10.030824 9.058673 6.733089 5.941758 6.502291 42 H 3.737587 3.335498 1.088299 2.174516 2.829629 43 H 4.104188 2.775408 1.093402 2.150710 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551643 4.691217 4.992541 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468893 4.288816 23 C 6.445248 7.635353 8.231590 7.773585 6.665357 24 C 6.550288 7.636254 8.001426 7.379629 6.304619 25 C 7.853035 8.849478 9.092333 8.412442 7.412321 26 C 8.982903 10.014936 10.349853 9.736303 8.728772 27 C 10.205539 11.174487 11.417159 10.761941 9.809033 28 C 10.437107 11.304758 11.376383 10.632532 9.758426 29 C 9.487988 10.291972 10.249932 9.438585 8.604571 30 C 8.162788 9.024722 9.052553 8.257698 7.356576 31 C 11.795882 12.615279 12.624555 11.862839 11.039920 32 H 5.002334 5.244371 5.510173 5.403606 5.111099 33 H 4.293022 5.436806 6.354674 6.223969 5.250595 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950843 4.873079 4.863689 3.898168 2.685101 37 H 7.300654 8.494421 9.169353 8.782907 7.692918 38 H 9.033686 10.134071 10.607266 10.078249 9.029969 39 H 11.092107 12.085047 12.387519 11.772837 10.809427 40 H 9.898415 10.604418 10.421398 9.550064 8.804920 41 H 7.487853 8.282217 8.197397 7.332379 6.468136 42 H 4.056021 5.019258 5.113042 4.178192 2.923240 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033864 4.737235 3.023270 2.510416 1.401608 27 C 7.229516 5.992602 4.407778 3.779840 2.422881 28 C 7.421197 6.335033 5.220516 4.270453 2.798770 29 C 6.471044 5.545565 4.967575 3.758866 2.422688 30 C 5.105725 4.160691 3.790547 2.479498 1.402033 31 C 8.800238 7.748911 6.625638 5.700614 4.228950 32 H 6.612737 7.826903 9.881935 10.034139 11.375502 33 H 4.665156 5.296367 6.648710 7.244078 8.689841 34 H 3.878485 4.604068 6.256836 6.591451 7.960652 35 H 6.018264 7.072417 9.157790 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940482 38 H 6.220109 4.855484 2.719774 2.747603 2.166068 39 H 8.167306 6.884399 5.064705 4.657062 3.406995 40 H 6.949021 6.185117 5.912610 4.627199 3.407022 41 H 4.468334 3.764024 4.060002 2.665937 2.147173 42 H 2.705602 3.908827 6.128626 5.933265 7.124246 43 H 2.775241 3.500331 5.244175 5.409442 6.721840 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515996 13.763687 13.980689 12.974842 11.647477 33 H 9.546108 10.897219 11.455163 10.758727 9.388911 34 H 8.977044 10.256179 10.628420 9.791789 8.445426 35 H 11.173429 12.192699 12.096097 10.952464 9.811972 36 H 6.257397 7.325876 7.312098 6.215269 4.918271 37 H 2.893347 4.226969 5.274267 5.306362 4.314893 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326719 9.474908 9.586127 8.565888 7.281271 43 H 7.730602 8.979899 9.340418 8.529115 7.205084 31 32 33 34 35 31 C 0.000000 32 H 15.339016 0.000000 33 H 12.874029 4.162546 0.000000 34 H 12.014911 5.202389 3.817945 0.000000 35 H 13.299278 6.172359 7.344512 4.269943 0.000000 36 H 8.627973 6.802858 5.447694 4.514534 5.834171 37 H 6.607030 10.723589 7.262119 7.003734 10.079381 38 H 4.580430 12.518304 9.275869 8.898382 11.461853 39 H 2.671523 14.650908 11.616969 11.075278 13.164812 40 H 2.675272 13.314441 11.386585 10.303026 11.063822 41 H 4.599810 10.895457 8.955290 7.883940 8.943245 42 H 10.907911 4.578360 3.837988 4.515002 6.150702 43 H 10.714266 5.130622 2.775493 4.496805 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615637 2.225200 0.000000 39 H 8.328840 4.672843 2.454423 0.000000 40 H 6.535652 6.330958 4.959227 4.302660 0.000000 41 H 4.103681 4.794086 4.299278 4.958842 2.482748 42 H 2.689558 7.105185 8.497655 10.407611 8.902969 43 H 3.324281 6.077524 7.689590 9.801708 9.060965 41 42 43 41 H 0.000000 42 H 6.540904 0.000000 43 H 6.690897 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582811 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211460232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000072 -0.000042 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3018 2930. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3406 2710. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000330 -0.000000104 -0.000000071 2 9 -0.000000621 -0.000000048 0.000000352 3 9 -0.000000394 0.000000209 0.000000043 4 8 -0.000000213 -0.000000032 -0.000000113 5 1 0.000000078 0.000000037 0.000000012 6 7 -0.000000518 0.000000411 -0.000000344 7 7 -0.000000684 0.000000363 -0.000000406 8 7 -0.000000388 0.000000337 -0.000000203 9 7 0.000000230 -0.000000114 0.000000016 10 7 0.000000966 -0.000000468 0.000000352 11 6 -0.000000604 0.000000512 -0.000000404 12 6 -0.000000365 0.000000327 -0.000000491 13 6 -0.000000232 0.000000238 -0.000000288 14 6 -0.000000076 0.000000272 -0.000000168 15 6 -0.000000384 0.000000025 0.000000102 16 6 -0.000000488 0.000000024 0.000000072 17 6 -0.000000672 -0.000000108 0.000000171 18 6 -0.000000748 -0.000000019 0.000000273 19 6 -0.000000674 0.000000074 0.000000176 20 6 -0.000000733 0.000000011 -0.000000017 21 6 -0.000000105 0.000000002 -0.000000056 22 6 0.000000101 0.000000098 0.000000027 23 6 0.000000494 -0.000000080 0.000000047 24 6 0.000000401 -0.000000166 -0.000000002 25 6 0.000000557 -0.000000248 0.000000134 26 6 0.000000770 -0.000000264 0.000000076 27 6 0.000000903 -0.000000394 0.000000162 28 6 0.000000759 -0.000000339 0.000000254 29 6 0.000000544 -0.000000247 0.000000144 30 6 0.000000441 -0.000000204 0.000000171 31 6 0.000000883 -0.000000404 0.000000278 32 1 -0.000000834 0.000000485 -0.000000374 33 1 -0.000000193 0.000000368 -0.000000391 34 1 -0.000000336 0.000000039 0.000000093 35 1 -0.000000880 -0.000000103 0.000000396 36 1 -0.000000147 0.000000066 -0.000000035 37 1 0.000000666 -0.000000109 -0.000000031 38 1 0.000000856 -0.000000197 0.000000070 39 1 0.000001047 -0.000000347 0.000000152 40 1 0.000000462 -0.000000315 0.000000273 41 1 0.000000257 -0.000000197 0.000000180 42 1 -0.000000322 0.000000285 -0.000000267 43 1 -0.000000138 0.000000324 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000383 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 0.000000029 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= -4.46D-11 DEPred=-1.08D-11 R= 4.12D+00 Trust test= 4.12D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00067 0.00357 0.00446 0.00490 0.00877 Eigenvalues --- 0.01232 0.01507 0.01534 0.01703 0.01787 Eigenvalues --- 0.01821 0.01885 0.01968 0.02020 0.02061 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02269 Eigenvalues --- 0.02290 0.02300 0.02437 0.02481 0.02505 Eigenvalues --- 0.02568 0.03583 0.04648 0.04894 0.05347 Eigenvalues --- 0.05513 0.06192 0.06374 0.07286 0.07502 Eigenvalues --- 0.07936 0.08174 0.09476 0.12655 0.12990 Eigenvalues --- 0.15565 0.15657 0.15800 0.15969 0.15981 Eigenvalues --- 0.15998 0.16004 0.16009 0.16025 0.16115 Eigenvalues --- 0.16253 0.16758 0.19175 0.20733 0.22038 Eigenvalues --- 0.22698 0.22932 0.23247 0.23431 0.23674 Eigenvalues --- 0.23882 0.24461 0.24675 0.24862 0.24907 Eigenvalues --- 0.25059 0.25214 0.25463 0.25841 0.26079 Eigenvalues --- 0.27078 0.28494 0.31920 0.33477 0.34031 Eigenvalues --- 0.34370 0.34622 0.34962 0.35226 0.35326 Eigenvalues --- 0.35358 0.35378 0.35461 0.35552 0.35712 Eigenvalues --- 0.35882 0.35956 0.36393 0.36644 0.39443 Eigenvalues --- 0.40164 0.40597 0.40966 0.41814 0.42377 Eigenvalues --- 0.43243 0.43692 0.44581 0.45372 0.45562 Eigenvalues --- 0.46107 0.46530 0.46681 0.46982 0.48923 Eigenvalues --- 0.49352 0.50819 0.51537 0.52154 0.52325 Eigenvalues --- 0.53114 0.53776 0.54416 0.56062 0.56640 Eigenvalues --- 0.60024 0.65942 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.04214137D-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: 0.53360 0.46640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 -0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.054730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184434 5.341901 7.723888 2 9 0 -0.328879 7.423296 1.449473 3 9 0 2.957713 10.173409 4.813210 4 8 0 2.719061 5.928616 5.038505 5 1 0 1.768681 5.754291 5.013082 6 7 0 5.161029 6.085108 1.612893 7 7 0 4.922068 8.146531 2.519086 8 7 0 4.749612 7.189715 3.458747 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102151 9.172084 15.948276 11 6 0 5.165706 7.432955 1.435016 12 6 0 4.891460 5.970684 2.898519 13 6 0 4.419331 7.539638 4.816292 14 6 0 2.921004 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206825 7.407817 3.224553 17 6 0 0.446489 8.112700 2.301816 18 6 0 0.412212 9.511248 2.296263 19 6 0 1.251838 10.166431 3.164306 20 6 0 2.058523 9.501076 4.040548 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206130 7.113952 7.600575 23 6 0 1.742511 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090038 6.428871 12.153199 27 6 0 0.738499 6.903637 13.406872 28 6 0 0.555679 8.279164 13.604818 29 6 0 0.730468 9.168734 12.535511 30 6 0 1.081598 8.683770 11.286014 31 6 0 0.192909 8.772494 14.897273 32 1 0 5.360166 7.903627 0.480964 33 1 0 4.789286 5.054066 3.461047 34 1 0 1.200432 6.325466 3.177421 35 1 0 -0.315452 10.020247 1.666425 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234936 5.361445 12.023380 39 1 0 0.606504 6.217300 14.236246 40 1 0 0.589275 10.232913 12.691111 41 1 0 1.219038 9.363425 10.452489 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002339 6.920857 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800240 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653013 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605648 11.591165 11.726143 11.608608 11 C 7.267076 5.494613 4.878269 4.608062 5.211550 12 C 5.568442 5.609078 5.006827 3.049693 3.777560 13 C 4.275386 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046557 2.347239 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069889 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817206 2.893050 2.394429 2.668880 22 C 1.776469 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535721 6.096085 4.904037 4.844940 25 C 3.995035 9.758846 7.092428 6.362737 6.280249 26 C 4.690203 10.843060 8.448977 7.315931 7.203949 27 C 6.068448 12.016186 9.458718 8.654645 8.534517 28 C 6.772422 12.217502 9.308614 9.142594 9.036829 29 C 6.317467 11.272488 8.099625 8.405829 8.326057 30 C 5.007302 10.016774 6.901886 7.021647 6.957269 31 C 8.197109 13.525381 10.549646 10.567138 10.454178 32 H 8.313102 5.790852 5.449041 5.625592 6.169158 33 H 5.003990 5.987929 5.602738 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004694 35 H 8.051658 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703700 5.219985 5.078870 38 H 4.403131 10.885965 8.837958 7.163295 7.041554 39 H 6.757737 12.877536 10.486782 9.441647 9.307620 40 H 7.151212 11.623741 8.226443 9.034674 8.966670 41 H 4.954786 9.338867 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919470 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649812 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911978 17 C 5.178092 4.480977 4.550523 6.622340 13.698510 18 C 5.895482 4.717087 5.055089 6.863034 13.665909 19 C 5.860533 4.238737 4.602385 6.137008 12.893871 20 C 5.214201 3.514189 3.594835 5.044137 12.106640 21 C 5.782215 4.613425 3.778069 2.382247 9.932126 22 C 6.755908 5.853552 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038813 7.016730 1.344024 6.863079 25 C 10.307781 9.344275 8.378400 2.437870 5.391419 26 C 11.304388 10.509564 9.463871 3.719525 4.832095 27 C 12.622469 11.729916 10.730147 4.859848 3.508742 28 C 13.031861 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122137 4.213287 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414049 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265190 4.195265 3.663706 5.786938 13.148943 35 H 6.743888 5.627562 6.072824 7.771354 14.308604 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891361 7.679849 3.344098 7.715645 38 H 11.149714 10.568029 9.436548 4.079267 5.631481 39 H 13.420515 12.634788 11.587296 5.824593 3.487690 40 H 12.681961 11.251496 10.573835 4.850748 3.494647 41 H 10.218861 8.839238 8.130337 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841023 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741252 5.127846 4.378333 2.808005 19 C 5.077468 5.560735 4.434198 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621955 23 C 8.843725 7.199057 5.653476 4.745035 5.856762 24 C 9.040727 7.621862 5.697488 4.798784 5.769157 25 C 10.401989 9.046223 7.014428 6.164965 7.040205 26 C 11.510808 10.015481 8.133154 7.304278 8.256463 27 C 12.775198 11.337680 9.367555 8.561609 9.448971 28 C 13.041184 11.779343 9.628753 8.842432 9.595702 29 C 12.079124 10.973285 8.709075 7.932568 8.576557 30 C 10.737161 9.603435 7.369314 6.559748 7.247108 31 C 14.413724 13.186987 11.000398 10.236196 10.948200 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065535 6.710361 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917599 6.566552 5.691490 6.818110 38 H 11.482837 9.849083 8.174779 7.354096 8.401036 39 H 13.643153 12.122943 10.248013 9.452071 10.385116 40 H 12.469288 11.513915 9.161649 8.423485 8.942761 41 H 10.030838 9.058688 6.733111 5.941762 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498281 5.671920 6.091051 5.468892 4.288816 23 C 6.445248 7.635354 8.231590 7.773586 6.665358 24 C 6.550287 7.636253 8.001425 7.379629 6.304618 25 C 7.853033 8.849476 9.092332 8.412442 7.412321 26 C 8.982911 10.014948 10.349864 9.736310 8.728775 27 C 10.205546 11.174497 11.417169 10.761947 9.809036 28 C 10.437104 11.304755 11.376381 10.632531 9.758426 29 C 9.487976 10.291956 10.249917 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257688 7.356572 31 C 11.795880 12.615276 12.624552 11.862838 11.039920 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863686 3.898166 2.685099 37 H 7.300654 8.494422 9.169353 8.782908 7.692918 38 H 9.033703 10.134094 10.607287 10.078262 9.029975 39 H 11.092119 12.085064 12.387536 11.772849 10.809432 40 H 9.898396 10.604392 10.421373 9.550048 8.804914 41 H 7.487831 8.282186 8.197368 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034138 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689841 34 H 3.878484 4.604066 6.256836 6.591449 7.960651 35 H 6.018263 7.072415 9.157790 8.893051 9.919549 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855482 2.719775 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933265 7.124246 43 H 2.775241 3.500331 5.244172 5.409440 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515989 13.763681 13.980689 12.974849 11.647484 33 H 9.546100 10.897212 11.455163 10.758735 9.388919 34 H 8.977052 10.256185 10.628417 9.791776 8.445413 35 H 11.173442 12.192710 12.096093 10.952445 9.811953 36 H 6.257394 7.325875 7.312099 6.215274 4.918276 37 H 2.893349 4.226969 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326706 9.474898 9.586129 8.565902 7.281286 43 H 7.730586 8.979886 9.340419 8.529129 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817954 0.000000 35 H 13.299273 6.172361 7.344519 4.269943 0.000000 36 H 8.627975 6.802857 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262120 7.003734 10.079381 38 H 4.580430 12.518290 9.275852 8.898400 11.461878 39 H 2.671523 14.650898 11.616958 11.075291 13.164833 40 H 2.675272 13.314453 11.386598 10.303006 11.063790 41 H 4.599810 10.895470 8.955306 7.883917 8.943209 42 H 10.907913 4.578360 3.837987 4.515003 6.150704 43 H 10.714268 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615631 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535659 6.330953 4.959227 4.302660 0.000000 41 H 4.103690 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497631 10.407594 8.902991 43 H 3.324282 6.077522 7.689560 9.801687 9.060989 41 42 43 41 H 0.000000 42 H 6.540932 0.000000 43 H 6.690927 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210923115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3339 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2859 1380. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000313 -0.000000017 -0.000000059 2 9 -0.000000669 -0.000000090 0.000000299 3 9 -0.000000526 0.000000121 -0.000000038 4 8 -0.000000078 0.000000097 -0.000000118 5 1 -0.000000055 0.000000022 -0.000000003 6 7 -0.000000517 0.000000433 -0.000000404 7 7 -0.000000602 0.000000400 -0.000000330 8 7 -0.000000390 0.000000338 -0.000000336 9 7 0.000000215 -0.000000102 0.000000051 10 7 0.000000977 -0.000000470 0.000000328 11 6 -0.000000667 0.000000437 -0.000000378 12 6 -0.000000347 0.000000364 -0.000000393 13 6 -0.000000249 0.000000283 -0.000000282 14 6 -0.000000209 0.000000102 -0.000000093 15 6 -0.000000381 0.000000089 0.000000040 16 6 -0.000000445 0.000000000 0.000000109 17 6 -0.000000638 -0.000000055 0.000000222 18 6 -0.000000771 -0.000000046 0.000000255 19 6 -0.000000684 0.000000055 0.000000221 20 6 -0.000000515 0.000000078 0.000000079 21 6 -0.000000082 0.000000048 -0.000000021 22 6 0.000000136 -0.000000007 -0.000000030 23 6 0.000000507 -0.000000094 -0.000000008 24 6 0.000000427 -0.000000125 0.000000038 25 6 0.000000546 -0.000000205 0.000000097 26 6 0.000000763 -0.000000243 0.000000086 27 6 0.000000872 -0.000000332 0.000000155 28 6 0.000000772 -0.000000344 0.000000205 29 6 0.000000559 -0.000000289 0.000000210 30 6 0.000000445 -0.000000239 0.000000170 31 6 0.000000876 -0.000000408 0.000000296 32 1 -0.000000831 0.000000488 -0.000000390 33 1 -0.000000188 0.000000352 -0.000000400 34 1 -0.000000344 0.000000008 0.000000084 35 1 -0.000000895 -0.000000080 0.000000366 36 1 -0.000000164 0.000000047 -0.000000018 37 1 0.000000665 -0.000000134 -0.000000017 38 1 0.000000845 -0.000000230 0.000000056 39 1 0.000001040 -0.000000355 0.000000158 40 1 0.000000471 -0.000000314 0.000000275 41 1 0.000000274 -0.000000190 0.000000174 42 1 -0.000000340 0.000000295 -0.000000286 43 1 -0.000000113 0.000000310 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000008 Search for a local minimum. Step number 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= 3.96D-11 DEPred=-7.05D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00066 0.00349 0.00447 0.00490 0.00884 Eigenvalues --- 0.01234 0.01507 0.01533 0.01704 0.01787 Eigenvalues --- 0.01823 0.01881 0.01981 0.02021 0.02062 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02256 Eigenvalues --- 0.02290 0.02300 0.02437 0.02481 0.02505 Eigenvalues --- 0.02569 0.03579 0.04650 0.04894 0.05355 Eigenvalues --- 0.05514 0.06190 0.06373 0.07280 0.07510 Eigenvalues --- 0.07935 0.08176 0.09482 0.12664 0.12992 Eigenvalues --- 0.15564 0.15662 0.15816 0.15972 0.15982 Eigenvalues --- 0.15997 0.16004 0.16009 0.16026 0.16116 Eigenvalues --- 0.16253 0.16737 0.19175 0.20746 0.22040 Eigenvalues --- 0.22695 0.22941 0.23263 0.23437 0.23676 Eigenvalues --- 0.23878 0.24460 0.24676 0.24867 0.24912 Eigenvalues --- 0.25058 0.25209 0.25469 0.25841 0.26079 Eigenvalues --- 0.27091 0.28489 0.31917 0.33476 0.34073 Eigenvalues --- 0.34379 0.34618 0.34960 0.35226 0.35326 Eigenvalues --- 0.35359 0.35379 0.35462 0.35552 0.35712 Eigenvalues --- 0.35881 0.35957 0.36449 0.36634 0.39450 Eigenvalues --- 0.40134 0.40640 0.40987 0.41812 0.42377 Eigenvalues --- 0.43230 0.43709 0.44591 0.45376 0.45556 Eigenvalues --- 0.46101 0.46537 0.46686 0.46991 0.48918 Eigenvalues --- 0.49384 0.50791 0.51527 0.52153 0.52264 Eigenvalues --- 0.53168 0.53796 0.54427 0.56071 0.56642 Eigenvalues --- 0.60042 0.66023 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.31708499D-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= 6.57503429D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 -0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 -0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 -0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12941 -0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 -0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 -0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08265 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 -0.00000 0.00000 0.00000 0.00000 1.13640 D31 -0.96712 0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 0.00000 0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 0.00000 0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 0.00000 0.00000 1.15483 D39 -0.05605 0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 0.00000 0.00000 -0.00000 -0.00000 1.98104 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 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0.00000 -0.00003 -0.00003 0.09577 D82 -3.04651 -0.00000 0.00000 -0.00003 -0.00003 -3.04654 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00371 D86 -3.13014 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.183740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184440 5.341901 7.723889 2 9 0 -0.328879 7.423280 1.449474 3 9 0 2.957702 10.173410 4.813208 4 8 0 2.719067 5.928616 5.038506 5 1 0 1.768688 5.754288 5.013083 6 7 0 5.161033 6.085116 1.612893 7 7 0 4.922066 8.146538 2.519086 8 7 0 4.749612 7.189723 3.458747 9 7 0 1.884176 7.712824 8.753835 10 7 0 -0.102148 9.172086 15.948276 11 6 0 5.165705 7.432964 1.435016 12 6 0 4.891464 5.970692 2.898518 13 6 0 4.419331 7.539645 4.816292 14 6 0 2.921005 7.321134 5.138649 15 6 0 2.018439 8.108155 4.122804 16 6 0 1.206825 7.407809 3.224553 17 6 0 0.446486 8.112689 2.301816 18 6 0 0.412203 9.511236 2.296262 19 6 0 1.251827 10.166423 3.164304 20 6 0 2.058515 9.501073 4.040547 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206132 7.113952 7.600575 23 6 0 1.742516 5.489932 9.354479 24 6 0 1.633564 6.829452 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090007 6.428868 12.153192 27 6 0 0.738468 6.903635 13.406865 28 6 0 0.555681 8.279165 13.604818 29 6 0 0.730500 9.168737 12.535518 30 6 0 1.081629 8.683772 11.286021 31 6 0 0.192911 8.772496 14.897274 32 1 0 5.360164 7.903635 0.480963 33 1 0 4.789292 5.054074 3.461047 34 1 0 1.200437 6.325459 3.177422 35 1 0 -0.315462 10.020232 1.666423 36 1 0 2.582193 8.914536 6.607938 37 1 0 1.573576 4.608204 9.957104 38 1 0 1.234877 5.361439 12.023367 39 1 0 0.606448 6.217296 14.236234 40 1 0 0.589331 10.232918 12.691123 41 1 0 1.219092 9.363429 10.452501 42 1 0 4.679700 8.586982 4.956607 43 1 0 5.002342 6.920866 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072284 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459219 4.580649 0.966570 0.000000 6 N 6.837890 5.653010 5.640109 4.209812 4.814431 7 N 6.515409 5.407365 3.637297 4.014955 4.678320 8 N 5.309048 5.466517 3.734688 2.865160 3.655454 9 N 2.602349 7.637744 4.768173 4.205248 4.224029 10 N 9.356246 14.605649 11.591164 11.726143 11.608609 11 C 7.267077 5.494612 4.878269 4.608063 5.211550 12 C 5.568443 5.609075 5.006826 3.049693 3.777559 13 C 4.275387 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046556 2.347239 3.638398 2.786631 2.499733 17 C 6.332189 1.342744 4.106077 4.174239 3.829000 18 C 7.069888 2.371879 3.640475 5.067218 4.830718 19 C 6.703402 3.600570 2.372539 4.860498 4.811660 20 C 5.557119 4.090297 1.362931 3.767586 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776468 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397477 6.635871 4.446765 4.349515 24 C 2.561639 8.535720 6.096085 4.904037 4.844940 25 C 3.995035 9.758846 7.092427 6.362737 6.280249 26 C 4.690203 10.843047 8.448979 7.315931 7.203944 27 C 6.068449 12.016175 9.458719 8.654644 8.534514 28 C 6.772422 12.217503 9.308613 9.142594 9.036830 29 C 6.317467 11.272501 8.099621 8.405830 8.326063 30 C 5.007303 10.016787 6.901882 7.021648 6.957275 31 C 8.197110 13.525382 10.549645 10.567138 10.454179 32 H 8.313103 5.790852 5.449041 5.625593 6.169158 33 H 5.003991 5.987925 5.602737 2.745730 3.467444 34 H 4.754578 2.555352 4.535472 2.434616 2.004694 35 H 8.051657 2.606032 4.543052 6.109061 5.808794 36 H 3.763944 6.108022 2.224146 3.376029 3.632151 37 H 2.428727 9.160991 7.703699 5.219985 5.078869 38 H 4.403131 10.885942 8.837962 7.163295 7.041545 39 H 6.757737 12.877517 10.486784 9.441646 9.307614 40 H 7.151212 11.623762 8.226437 9.034675 8.966678 41 H 4.954787 9.338891 5.956548 6.584771 6.550971 42 H 4.941125 6.224150 2.345760 3.304194 4.062184 43 H 3.919472 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398184 2.486593 3.781270 11.376006 15 C 4.502026 3.317293 2.956991 4.649813 12.061120 16 C 4.470204 3.853105 3.557211 5.578960 12.911979 17 C 5.178090 4.480978 4.550522 6.622340 13.698511 18 C 5.895479 4.717087 5.055088 6.863034 13.665909 19 C 5.860532 4.238737 4.602385 6.137008 12.893871 20 C 5.214200 3.514190 3.594835 5.044136 12.106639 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755908 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993103 6.833123 2.306965 7.774266 24 C 8.886527 8.038813 7.016731 1.344024 6.863080 25 C 10.307781 9.344276 8.378401 2.437870 5.391419 26 C 11.304394 10.509570 9.463878 3.719526 4.832095 27 C 12.622474 11.729921 10.730153 4.859848 3.508743 28 C 13.031861 11.915384 11.032620 5.061391 2.592652 29 C 12.183681 10.906101 10.122131 4.213286 3.512867 30 C 10.814988 9.586278 8.772258 2.828214 4.834915 31 C 14.435339 13.265604 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265188 4.195266 3.663706 5.786938 13.148944 35 H 6.743886 5.627562 6.072824 7.771354 14.308605 36 H 6.293370 4.773210 4.194054 2.556602 9.721828 37 H 9.202009 8.891361 7.679849 3.344098 7.715647 38 H 11.149726 10.568041 9.436562 4.079269 5.631481 39 H 13.420523 12.634797 11.587305 5.824594 3.487690 40 H 12.681952 11.251485 10.573824 4.850747 3.494647 41 H 10.218851 8.839226 8.130325 2.460143 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001051 43 H 3.982867 3.227622 2.078127 4.573023 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784428 2.562891 1.570340 0.000000 16 C 4.344630 3.968396 3.587646 2.570931 1.398591 17 C 4.846070 4.970114 4.736503 3.846742 2.405630 18 C 5.258968 5.741249 5.127845 4.378333 2.808005 19 C 5.077468 5.560733 4.434197 3.844459 2.396431 20 C 4.551977 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621955 23 C 8.843726 7.199058 5.653477 4.745035 5.856761 24 C 9.040727 7.621862 5.697489 4.798784 5.769157 25 C 10.401989 9.046223 7.014428 6.164965 7.040204 26 C 11.510813 10.015487 8.133162 7.304279 8.256459 27 C 12.775203 11.337685 9.367561 8.561610 9.448967 28 C 13.041184 11.779343 9.628752 8.842432 9.595702 29 C 12.079119 10.973280 8.709068 7.932567 8.576560 30 C 10.737156 9.603429 7.369306 6.559746 7.247112 31 C 14.413723 13.186987 11.000397 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176477 34 H 4.470559 3.718511 3.810698 2.792514 2.177356 35 H 6.065534 6.710358 6.204293 5.460421 3.890622 36 H 5.968979 5.268657 2.911253 2.193749 2.672818 37 H 9.669987 7.917600 6.566552 5.691490 6.818109 38 H 11.482848 9.849095 8.174794 7.354099 8.401030 39 H 13.643161 12.122952 10.248023 9.452072 10.385111 40 H 12.469278 11.513906 9.161637 8.423482 8.942766 41 H 10.030828 9.058678 6.733095 5.941759 6.502287 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498281 5.671920 6.091050 5.468892 4.288816 23 C 6.445247 7.635352 8.231589 7.773584 6.665357 24 C 6.550287 7.636252 8.001424 7.379628 6.304618 25 C 7.853033 8.849475 9.092331 8.412441 7.412320 26 C 8.982904 10.014938 10.349854 9.736304 8.728772 27 C 10.205539 11.174488 11.417160 10.761941 9.809033 28 C 10.437104 11.304755 11.376380 10.632530 9.758425 29 C 9.487983 10.291966 10.249926 9.438581 8.604569 30 C 8.162783 9.024715 9.052547 8.257694 7.356574 31 C 11.795880 12.615276 12.624552 11.862837 11.039919 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293026 5.436810 6.354678 6.223972 5.250597 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950842 4.873078 4.863688 3.898167 2.685100 37 H 7.300653 8.494420 9.169352 8.782907 7.692917 38 H 9.033689 10.134076 10.607270 10.078251 9.029970 39 H 11.092109 12.085050 12.387522 11.772839 10.809427 40 H 9.898408 10.604409 10.421389 9.550058 8.804918 41 H 7.487846 8.282206 8.197387 7.332373 6.468133 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033863 4.737235 3.023270 2.510416 1.401608 27 C 7.229516 5.992601 4.407778 3.779839 2.422881 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471045 5.545565 4.967575 3.758866 2.422688 30 C 5.105725 4.160691 3.790547 2.479498 1.402033 31 C 8.800239 7.748911 6.625638 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665157 5.296368 6.648711 7.244079 8.689842 34 H 3.878484 4.604066 6.256835 6.591449 7.960650 35 H 6.018263 7.072415 9.157788 8.893050 9.919548 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940481 38 H 6.220107 4.855484 2.719774 2.747603 2.166068 39 H 8.167305 6.884398 5.064705 4.657062 3.406995 40 H 6.949022 6.185117 5.912610 4.627199 3.407022 41 H 4.468336 3.764024 4.060001 2.665937 2.147173 42 H 2.705602 3.908827 6.128626 5.933265 7.124246 43 H 2.775241 3.500332 5.244174 5.409442 6.721840 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515994 13.763685 13.980689 12.974844 11.647479 33 H 9.546107 10.897218 11.455164 10.758730 9.388914 34 H 8.977045 10.256179 10.628418 9.791784 8.445421 35 H 11.173431 12.192699 12.096093 10.952456 9.811965 36 H 6.257396 7.325876 7.312098 6.215271 4.918273 37 H 2.893347 4.226969 5.274266 5.306360 4.314892 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326715 9.474906 9.586128 8.565893 7.281275 43 H 7.730598 8.979896 9.340419 8.529120 7.205089 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874031 4.162546 0.000000 34 H 12.014908 5.202390 3.817950 0.000000 35 H 13.299274 6.172360 7.344516 4.269943 0.000000 36 H 8.627974 6.802857 5.447695 4.514533 5.834169 37 H 6.607029 10.723589 7.262120 7.003733 10.079379 38 H 4.580430 12.518300 9.275865 8.898385 11.461858 39 H 2.671523 14.650905 11.616967 11.075280 13.164816 40 H 2.675272 13.314444 11.386589 10.303019 11.063810 41 H 4.599810 10.895460 8.955295 7.883932 8.943233 42 H 10.907912 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615635 2.225202 0.000000 39 H 8.328839 4.672843 2.454423 0.000000 40 H 6.535654 6.330957 4.959227 4.302660 0.000000 41 H 4.103684 4.794084 4.299278 4.958842 2.482748 42 H 2.689558 7.105185 8.497648 10.407606 8.902975 43 H 3.324281 6.077523 7.689582 9.801703 9.060972 41 42 43 41 H 0.000000 42 H 6.540912 0.000000 43 H 6.690906 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211315290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3261. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3261. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3208 998. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000319 -0.000000046 -0.000000066 2 9 -0.000000649 -0.000000067 0.000000323 3 9 -0.000000493 0.000000140 -0.000000026 4 8 -0.000000111 0.000000069 -0.000000117 5 1 -0.000000026 0.000000021 0.000000001 6 7 -0.000000518 0.000000422 -0.000000390 7 7 -0.000000621 0.000000381 -0.000000352 8 7 -0.000000396 0.000000326 -0.000000283 9 7 0.000000220 -0.000000096 0.000000033 10 7 0.000000971 -0.000000472 0.000000332 11 6 -0.000000650 0.000000466 -0.000000393 12 6 -0.000000347 0.000000369 -0.000000420 13 6 -0.000000242 0.000000260 -0.000000282 14 6 -0.000000158 0.000000166 -0.000000099 15 6 -0.000000397 0.000000079 0.000000049 16 6 -0.000000459 0.000000018 0.000000098 17 6 -0.000000645 -0.000000088 0.000000205 18 6 -0.000000751 -0.000000035 0.000000271 19 6 -0.000000680 0.000000051 0.000000205 20 6 -0.000000586 0.000000060 0.000000054 21 6 -0.000000088 0.000000032 -0.000000047 22 6 0.000000127 0.000000026 -0.000000013 23 6 0.000000502 -0.000000103 0.000000000 24 6 0.000000418 -0.000000128 0.000000032 25 6 0.000000550 -0.000000212 0.000000113 26 6 0.000000769 -0.000000251 0.000000103 27 6 0.000000890 -0.000000329 0.000000165 28 6 0.000000767 -0.000000344 0.000000225 29 6 0.000000539 -0.000000289 0.000000201 30 6 0.000000431 -0.000000218 0.000000174 31 6 0.000000887 -0.000000414 0.000000269 32 1 -0.000000831 0.000000486 -0.000000388 33 1 -0.000000190 0.000000356 -0.000000397 34 1 -0.000000342 0.000000020 0.000000087 35 1 -0.000000893 -0.000000084 0.000000375 36 1 -0.000000157 0.000000047 -0.000000025 37 1 0.000000662 -0.000000139 -0.000000013 38 1 0.000000858 -0.000000225 0.000000059 39 1 0.000001050 -0.000000350 0.000000153 40 1 0.000000462 -0.000000318 0.000000270 41 1 0.000000263 -0.000000194 0.000000171 42 1 -0.000000333 0.000000292 -0.000000281 43 1 -0.000000123 0.000000317 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000380 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 0.000000014 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= -5.00D-11 DEPred=-1.18D-12 R= 4.23D+01 Trust test= 4.23D+01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00069 0.00351 0.00443 0.00490 0.00876 Eigenvalues --- 0.01232 0.01508 0.01534 0.01702 0.01787 Eigenvalues --- 0.01822 0.01888 0.01970 0.02020 0.02061 Eigenvalues --- 0.02063 0.02071 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02274 Eigenvalues --- 0.02289 0.02300 0.02436 0.02481 0.02505 Eigenvalues --- 0.02568 0.03584 0.04647 0.04893 0.05350 Eigenvalues --- 0.05513 0.06189 0.06372 0.07282 0.07495 Eigenvalues --- 0.07930 0.08174 0.09476 0.12656 0.12991 Eigenvalues --- 0.15564 0.15658 0.15801 0.15968 0.15981 Eigenvalues --- 0.15998 0.16004 0.16009 0.16026 0.16116 Eigenvalues --- 0.16253 0.16747 0.19167 0.20731 0.22039 Eigenvalues --- 0.22700 0.22934 0.23251 0.23431 0.23673 Eigenvalues --- 0.23878 0.24461 0.24668 0.24865 0.24908 Eigenvalues --- 0.25059 0.25212 0.25472 0.25841 0.26086 Eigenvalues --- 0.27070 0.28493 0.31915 0.33472 0.34039 Eigenvalues --- 0.34374 0.34620 0.34958 0.35226 0.35325 Eigenvalues --- 0.35359 0.35379 0.35461 0.35552 0.35713 Eigenvalues --- 0.35881 0.35957 0.36417 0.36638 0.39426 Eigenvalues --- 0.40170 0.40617 0.40975 0.41817 0.42377 Eigenvalues --- 0.43237 0.43716 0.44574 0.45365 0.45547 Eigenvalues --- 0.46102 0.46535 0.46681 0.46995 0.48919 Eigenvalues --- 0.49359 0.50798 0.51526 0.52154 0.52267 Eigenvalues --- 0.53114 0.53783 0.54433 0.56078 0.56643 Eigenvalues --- 0.60026 0.65947 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.36427614D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.93790665D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 0.00000 0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 -0.00000 0.00000 -0.00000 -0.00000 2.06973 A30 2.08355 -0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A39 2.13478 -0.00000 0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 -0.00000 0.00000 -0.00000 -0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 -0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 -0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 -0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19049 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D5 -2.89982 0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 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0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98103 D42 -1.09780 -0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 0.00000 0.00000 1.01624 D45 0.10893 0.00000 0.00000 0.00000 0.00000 0.10894 D46 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01886 D47 -1.94751 0.00000 0.00000 0.00000 0.00000 -1.94750 D48 1.20789 0.00000 0.00000 0.00000 0.00000 1.20789 D49 2.23457 0.00000 0.00000 0.00000 0.00000 2.23457 D50 -0.89322 0.00000 0.00000 0.00000 0.00000 -0.89322 D51 -3.10489 0.00000 0.00000 0.00000 0.00000 -3.10488 D52 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D53 -0.02426 0.00000 0.00000 0.00000 0.00000 -0.02426 D54 3.04301 0.00000 0.00000 0.00000 0.00000 3.04301 D55 0.06305 0.00000 0.00000 -0.00000 -0.00000 0.06305 D56 -3.12500 -0.00000 0.00000 -0.00000 -0.00000 -3.12500 D57 -3.01657 0.00000 0.00000 -0.00000 -0.00000 -3.01657 D58 0.07856 -0.00000 0.00000 -0.00000 -0.00000 0.07856 D59 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D60 -0.06450 0.00000 0.00000 0.00000 0.00000 -0.06450 D61 0.07407 0.00000 0.00000 0.00000 0.00000 0.07407 D62 -3.13456 0.00000 0.00000 0.00000 0.00000 -3.13456 D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01035 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12177 0.00000 0.00000 0.00001 0.00001 -3.12176 D78 0.00754 0.00000 0.00000 0.00001 0.00001 0.00755 D79 -3.05870 0.00000 0.00000 0.00007 0.00007 -3.05863 D80 0.08217 0.00000 0.00000 0.00007 0.00007 0.08225 D81 0.09577 0.00000 0.00000 0.00008 0.00008 0.09585 D82 -3.04654 0.00000 0.00000 0.00008 0.00008 -3.04646 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01073 0.00000 0.00000 0.00001 0.00001 0.01074 D85 0.00371 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00001 -0.00001 3.13263 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.546380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184421 5.341901 7.723885 2 9 0 -0.328876 7.423319 1.449466 3 9 0 2.957727 10.173408 4.813213 4 8 0 2.719048 5.928616 5.038502 5 1 0 1.768666 5.754298 5.013079 6 7 0 5.161024 6.085095 1.612896 7 7 0 4.922073 8.146519 2.519090 8 7 0 4.749609 7.189704 3.458750 9 7 0 1.884174 7.712825 8.753835 10 7 0 -0.102150 9.172079 15.948278 11 6 0 5.165709 7.432943 1.435020 12 6 0 4.891451 5.970673 2.898521 13 6 0 4.419328 7.539628 4.816295 14 6 0 2.920999 7.321132 5.138648 15 6 0 2.018444 8.108164 4.122803 16 6 0 1.206824 7.407829 3.224549 17 6 0 0.446495 8.112718 2.301811 18 6 0 0.412227 9.511266 2.296259 19 6 0 1.251856 10.166442 3.164304 20 6 0 2.058534 9.501082 4.040548 21 6 0 2.569985 7.837819 6.475866 22 6 0 2.206124 7.113952 7.600574 23 6 0 1.742501 5.489933 9.354476 24 6 0 1.633560 6.829454 9.735286 25 6 0 1.264057 7.309499 11.076763 26 6 0 1.090089 6.428875 12.153211 27 6 0 0.738550 6.903640 13.406885 28 6 0 0.555680 8.279162 13.604819 29 6 0 0.730419 9.168728 12.535501 30 6 0 1.081549 8.683765 11.286004 31 6 0 0.192910 8.772491 14.897275 32 1 0 5.360174 7.903613 0.480968 33 1 0 4.789270 5.054055 3.461048 34 1 0 1.200425 6.325478 3.177416 35 1 0 -0.315431 10.020270 1.666419 36 1 0 2.582198 8.914535 6.607939 37 1 0 1.573549 4.608206 9.957099 38 1 0 1.235031 5.361454 12.023400 39 1 0 0.606595 6.217306 14.236268 40 1 0 0.589187 10.232903 12.691092 41 1 0 1.218951 9.363417 10.452470 42 1 0 4.679708 8.586962 4.956611 43 1 0 5.002331 6.920842 5.503855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072290 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800240 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653013 5.640111 4.209812 4.814433 7 N 6.515406 5.407363 3.637298 4.014954 4.678320 8 N 5.309044 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637748 4.768174 4.205248 4.224029 10 N 9.356245 14.605654 11.591169 11.726143 11.608607 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568439 5.609078 5.006827 3.049693 3.777560 13 C 4.275383 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543958 3.622934 2.371529 2.465721 2.528966 16 C 5.046561 2.347239 3.638398 2.786632 2.499735 17 C 6.332195 1.342744 4.106077 4.174239 3.829002 18 C 7.069894 2.371879 3.640475 5.067218 4.830719 19 C 6.703406 3.600570 2.372539 4.860498 4.811661 20 C 5.557122 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668879 22 C 1.776469 6.660184 4.206490 2.869203 2.955530 23 C 1.695887 8.397486 6.635871 4.446765 4.349517 24 C 2.561639 8.535728 6.096085 4.904036 4.844941 25 C 3.995034 9.758854 7.092429 6.362737 6.280250 26 C 4.690203 10.843087 8.448974 7.315931 7.203957 27 C 6.068448 12.016211 9.458717 8.654644 8.534524 28 C 6.772421 12.217508 9.308617 9.142593 9.036828 29 C 6.317466 11.272476 8.099630 8.405829 8.326050 30 C 5.007302 10.016760 6.901891 7.021647 6.957262 31 C 8.197108 13.525387 10.549649 10.567138 10.454177 32 H 8.313100 5.790851 5.449043 5.625592 6.169159 33 H 5.003986 5.987929 5.602738 2.745731 3.467447 34 H 4.754582 2.555353 4.535472 2.434616 2.004696 35 H 8.051663 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632149 37 H 2.428728 9.160999 7.703700 5.219985 5.078871 38 H 4.403130 10.886008 8.837952 7.163294 7.041569 39 H 6.757736 12.877572 10.486779 9.441647 9.307631 40 H 7.151211 11.623715 8.226452 9.034674 8.966658 41 H 4.954785 9.338834 5.956563 6.584770 6.550946 42 H 4.941122 6.224150 2.345760 3.304194 4.062184 43 H 3.919465 6.716571 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025699 15.537362 12 C 1.318557 2.208894 1.349079 6.809075 14.334617 13 C 3.595489 2.428625 1.440299 4.686280 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502028 3.317292 2.956992 4.649815 12.061124 16 C 4.470206 3.853104 3.557212 5.578963 12.911982 17 C 5.178092 4.480977 4.550522 6.622344 13.698516 18 C 5.895482 4.717086 5.055089 6.863039 13.665916 19 C 5.860534 4.238736 4.602385 6.137012 12.893878 20 C 5.214202 3.514190 3.594835 5.044139 12.106645 21 C 5.782215 4.613426 3.778069 2.382247 9.932127 22 C 6.755906 5.853551 4.861045 1.338772 8.902145 23 C 8.483666 7.993099 6.833119 2.306966 7.774263 24 C 8.886523 8.038810 7.016726 1.344024 6.863079 25 C 10.307778 9.344274 8.378397 2.437870 5.391418 26 C 11.304377 10.509552 9.463857 3.719524 4.832095 27 C 12.622459 11.729906 10.730136 4.859847 3.508742 28 C 13.031859 11.915384 11.032619 5.061392 2.592652 29 C 12.183692 10.906116 10.122146 4.213289 3.512867 30 C 10.815000 9.586294 8.772274 2.828217 4.834915 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597138 14.029078 34 H 4.265190 4.195265 3.663706 5.786941 13.148945 35 H 6.743888 5.627561 6.072824 7.771359 14.308613 36 H 6.293371 4.773211 4.194055 2.556602 9.721831 37 H 9.202006 8.891359 7.679846 3.344098 7.715642 38 H 11.149694 10.568008 9.436525 4.079264 5.631481 39 H 13.420500 12.634772 11.587278 5.824591 3.487690 40 H 12.681973 11.251513 10.573851 4.850751 3.494646 41 H 10.218875 8.839258 8.130356 2.460150 5.655602 42 H 4.203741 2.488823 2.049587 4.795626 12.001053 43 H 3.982866 3.227623 2.078127 4.573019 11.841020 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274843 1.548109 0.000000 15 C 4.193492 3.784430 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551979 4.668344 3.165823 2.588794 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582134 2.571974 3.621957 23 C 8.843723 7.199053 5.653472 4.745035 5.856764 24 C 9.040724 7.621858 5.697485 4.798784 5.769160 25 C 10.401987 9.046219 7.014425 6.164965 7.040207 26 C 11.510797 10.015468 8.133139 7.304276 8.256471 27 C 12.775189 11.337669 9.367542 8.561607 9.448978 28 C 13.041184 11.779340 9.628751 8.842432 9.595705 29 C 12.079132 10.973292 8.709085 7.932571 8.576555 30 C 10.737169 9.603442 7.369325 6.559750 7.247105 31 C 14.413724 13.186985 11.000397 10.236196 10.948203 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968981 5.268658 2.911254 2.193748 2.672817 37 H 9.669984 7.917596 6.566549 5.691490 6.818112 38 H 11.482818 9.849060 8.174752 7.354090 8.401047 39 H 13.643139 12.122926 10.247993 9.452067 10.385126 40 H 12.469302 11.513928 9.161667 8.423489 8.942755 41 H 10.030854 9.058704 6.733134 5.941767 6.502271 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992541 4.257511 2.993126 22 C 4.498284 5.671923 6.091054 5.468895 4.288818 23 C 6.445253 7.635360 8.231597 7.773590 6.665360 24 C 6.550292 7.636259 8.001431 7.379634 6.304621 25 C 7.853038 8.849482 9.092339 8.412447 7.412324 26 C 8.982927 10.014970 10.349886 9.736325 8.728782 27 C 10.205560 11.174517 11.417189 10.761962 9.809043 28 C 10.437108 11.304761 11.376388 10.632537 9.758430 29 C 9.487969 10.291947 10.249910 9.438573 8.604567 30 C 8.162767 9.024694 9.052528 8.257684 7.356571 31 C 11.795883 12.615281 12.624560 11.862844 11.039924 32 H 5.002335 5.244372 5.510173 5.403607 5.111100 33 H 4.293029 5.436814 6.354681 6.223974 5.250599 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873076 4.863687 3.898166 2.685099 37 H 7.300658 8.494427 9.169359 8.782912 7.692921 38 H 9.033728 10.134128 10.607319 10.078283 9.029984 39 H 11.092140 12.085093 12.387565 11.772868 10.809441 40 H 9.898382 10.604372 10.421355 9.550039 8.804911 41 H 7.487811 8.282160 8.197343 7.332345 6.468121 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033859 4.737232 3.023271 2.510415 1.401608 27 C 7.229513 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220513 4.270452 2.798770 29 C 6.471050 5.545567 4.967571 3.758866 2.422688 30 C 5.105731 4.160694 3.790544 2.479498 1.402033 31 C 8.800240 7.748912 6.625635 5.700614 4.228950 32 H 6.612737 7.826902 9.881931 10.034136 11.375501 33 H 4.665158 5.296366 6.648706 7.244074 8.689837 34 H 3.878484 4.604068 6.256841 6.591453 7.960655 35 H 6.018264 7.072419 9.157798 8.893059 9.919557 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940479 38 H 6.220098 4.855478 2.719777 2.747602 2.166067 39 H 8.167300 6.884395 5.064706 4.657061 3.406995 40 H 6.949030 6.185121 5.912606 4.627199 3.407022 41 H 4.468346 3.764029 4.059997 2.665938 2.147173 42 H 2.705602 3.908825 6.128621 5.933261 7.124243 43 H 2.775240 3.500328 5.244166 5.409434 6.721833 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515979 13.763673 13.980689 12.974857 11.647492 33 H 9.546086 10.897200 11.455160 10.758741 9.388925 34 H 8.977068 10.256200 10.628420 9.791768 8.445404 35 H 11.173469 12.192735 12.096102 10.952436 9.811942 36 H 6.257391 7.325872 7.312101 6.215279 4.918282 37 H 2.893350 4.226968 5.274261 5.306353 4.314885 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326689 9.474884 9.586128 8.565915 7.281300 43 H 7.730563 8.979866 9.340415 8.529142 7.205114 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874027 4.162546 0.000000 34 H 12.014910 5.202389 3.817954 0.000000 35 H 13.299283 6.172360 7.344519 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514531 5.834169 37 H 6.607024 10.723586 7.262116 7.003738 10.079388 38 H 4.580430 12.518272 9.275828 8.898426 11.461918 39 H 2.671523 14.650885 11.616940 11.075312 13.164869 40 H 2.675272 13.314468 11.386610 10.302991 11.063768 41 H 4.599810 10.895486 8.955320 7.883896 8.943180 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714265 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615623 2.225214 0.000000 39 H 8.328833 4.672846 2.454424 0.000000 40 H 6.535667 6.330948 4.959228 4.302660 0.000000 41 H 4.103701 4.794076 4.299278 4.958843 2.482748 42 H 2.689560 7.105181 8.497600 10.407571 8.903015 43 H 3.324282 6.077517 7.689520 9.801657 9.061013 41 42 43 41 H 0.000000 42 H 6.540962 0.000000 43 H 6.690958 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158154 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210045195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1346. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3035 2940. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1346. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2512 1716. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 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 0.000000306 -0.000000012 -0.000000020 2 9 -0.000000675 -0.000000099 0.000000290 3 9 -0.000000517 0.000000130 -0.000000022 4 8 -0.000000076 0.000000127 -0.000000105 5 1 -0.000000061 0.000000013 -0.000000004 6 7 -0.000000525 0.000000449 -0.000000433 7 7 -0.000000599 0.000000403 -0.000000324 8 7 -0.000000387 0.000000346 -0.000000348 9 7 0.000000204 -0.000000079 0.000000055 10 7 0.000000980 -0.000000469 0.000000329 11 6 -0.000000662 0.000000411 -0.000000376 12 6 -0.000000338 0.000000374 -0.000000382 13 6 -0.000000285 0.000000276 -0.000000284 14 6 -0.000000187 0.000000099 -0.000000122 15 6 -0.000000388 0.000000032 0.000000055 16 6 -0.000000424 0.000000011 0.000000130 17 6 -0.000000620 -0.000000019 0.000000225 18 6 -0.000000775 -0.000000045 0.000000265 19 6 -0.000000743 0.000000075 0.000000165 20 6 -0.000000485 0.000000059 0.000000092 21 6 -0.000000077 0.000000071 -0.000000077 22 6 0.000000114 -0.000000056 0.000000008 23 6 0.000000510 -0.000000079 -0.000000031 24 6 0.000000436 -0.000000175 0.000000065 25 6 0.000000539 -0.000000209 0.000000093 26 6 0.000000768 -0.000000246 0.000000054 27 6 0.000000864 -0.000000369 0.000000145 28 6 0.000000773 -0.000000350 0.000000207 29 6 0.000000571 -0.000000259 0.000000205 30 6 0.000000463 -0.000000266 0.000000145 31 6 0.000000862 -0.000000392 0.000000339 32 1 -0.000000833 0.000000487 -0.000000387 33 1 -0.000000186 0.000000346 -0.000000394 34 1 -0.000000351 0.000000008 0.000000084 35 1 -0.000000884 -0.000000090 0.000000382 36 1 -0.000000165 0.000000062 -0.000000007 37 1 0.000000677 -0.000000111 -0.000000036 38 1 0.000000829 -0.000000217 0.000000058 39 1 0.000001034 -0.000000355 0.000000164 40 1 0.000000474 -0.000000301 0.000000280 41 1 0.000000281 -0.000000184 0.000000174 42 1 -0.000000336 0.000000298 -0.000000289 43 1 -0.000000104 0.000000307 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001034 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000019 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= 6.09D-11 DEPred=-8.55D-12 R=-7.13D+00 Trust test=-7.13D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00068 0.00351 0.00445 0.00490 0.00884 Eigenvalues --- 0.01235 0.01506 0.01533 0.01703 0.01787 Eigenvalues --- 0.01823 0.01880 0.01983 0.02022 0.02059 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02251 Eigenvalues --- 0.02290 0.02301 0.02438 0.02481 0.02505 Eigenvalues --- 0.02570 0.03579 0.04651 0.04893 0.05348 Eigenvalues --- 0.05513 0.06186 0.06374 0.07282 0.07508 Eigenvalues --- 0.07931 0.08176 0.09482 0.12670 0.12997 Eigenvalues --- 0.15563 0.15653 0.15816 0.15969 0.15981 Eigenvalues --- 0.15997 0.16005 0.16009 0.16027 0.16117 Eigenvalues --- 0.16251 0.16716 0.19164 0.20737 0.22040 Eigenvalues --- 0.22693 0.22942 0.23269 0.23426 0.23675 Eigenvalues --- 0.23878 0.24459 0.24672 0.24867 0.24913 Eigenvalues --- 0.25058 0.25207 0.25478 0.25840 0.26078 Eigenvalues --- 0.27091 0.28492 0.31911 0.33469 0.34070 Eigenvalues --- 0.34378 0.34611 0.34958 0.35226 0.35328 Eigenvalues --- 0.35359 0.35378 0.35462 0.35553 0.35709 Eigenvalues --- 0.35884 0.35960 0.36451 0.36620 0.39458 Eigenvalues --- 0.40123 0.40647 0.40987 0.41813 0.42378 Eigenvalues --- 0.43220 0.43717 0.44603 0.45379 0.45556 Eigenvalues --- 0.46102 0.46535 0.46690 0.46982 0.48909 Eigenvalues --- 0.49404 0.50784 0.51548 0.52152 0.52232 Eigenvalues --- 0.53120 0.53797 0.54438 0.56087 0.56651 Eigenvalues --- 0.60043 0.66034 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.41999556D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43320 0.56680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 0.00000 2.49171 R9 2.55512 0.00000 -0.00000 0.00000 -0.00000 2.55512 R10 2.49541 0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 -0.00000 -0.00000 0.00000 -0.00000 2.54939 R12 2.72177 0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 0.00000 -0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 -0.00000 0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 0.00000 0.00000 -0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 -0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 0.00000 -0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 0.00000 2.63967 R34 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 0.00000 -0.00000 0.00000 2.78152 R36 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64866 R37 2.64946 -0.00000 0.00000 -0.00000 0.00000 2.64946 R38 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 -0.00000 0.00000 -0.00000 2.64919 R43 2.70265 0.00000 -0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 0.00000 -0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 -0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 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-0.00623 D95 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.004415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423298 1.449472 3 9 0 2.957714 10.173409 4.813210 4 8 0 2.719059 5.928616 5.038504 5 1 0 1.768679 5.754292 5.013082 6 7 0 5.161029 6.085106 1.612894 7 7 0 4.922068 8.146530 2.519087 8 7 0 4.749611 7.189714 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948277 11 6 0 5.165706 7.432954 1.435017 12 6 0 4.891459 5.970683 2.898519 13 6 0 4.419330 7.539637 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206824 7.407818 3.224552 17 6 0 0.446490 8.112702 2.301815 18 6 0 0.412213 9.511249 2.296262 19 6 0 1.251840 10.166432 3.164305 20 6 0 2.058524 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090042 6.428871 12.153200 27 6 0 0.738503 6.903637 13.406873 28 6 0 0.555680 8.279163 13.604818 29 6 0 0.730464 9.168733 12.535510 30 6 0 1.081594 8.683769 11.286013 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903625 0.480964 33 1 0 4.789284 5.054065 3.461047 34 1 0 1.200432 6.325467 3.177420 35 1 0 -0.315450 10.020249 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573565 4.608205 9.957102 38 1 0 1.234944 5.361446 12.023381 39 1 0 0.606511 6.217300 14.236248 40 1 0 0.589268 10.232912 12.691109 41 1 0 1.219031 9.363424 10.452487 42 1 0 4.679704 8.586973 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653013 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205248 4.224029 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267075 5.494613 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397480 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843063 8.448977 7.315931 7.203950 27 C 6.068448 12.016189 9.458718 8.654644 8.534518 28 C 6.772421 12.217503 9.308615 9.142594 9.036829 29 C 6.317466 11.272488 8.099625 8.405829 8.326057 30 C 5.007302 10.016774 6.901886 7.021647 6.957269 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449042 5.625592 6.169158 33 H 5.003989 5.987929 5.602738 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703699 5.219985 5.078870 38 H 4.403131 10.885969 8.837958 7.163294 7.041555 39 H 6.757736 12.877539 10.486782 9.441646 9.307621 40 H 7.151212 11.623740 8.226444 9.034674 8.966669 41 H 4.954786 9.338865 5.956555 6.584771 6.550960 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550523 6.622341 13.698511 18 C 5.895482 4.717087 5.055089 6.863035 13.665910 19 C 5.860534 4.238737 4.602385 6.137009 12.893872 20 C 5.214201 3.514190 3.594835 5.044137 12.106641 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483668 7.993102 6.833121 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304387 10.509563 9.463869 3.719525 4.832095 27 C 12.622467 11.729915 10.730146 4.859848 3.508743 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906108 10.122138 4.213288 3.512867 30 C 10.814993 9.586286 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597139 14.029080 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627562 6.072824 7.771355 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149712 10.568027 9.436546 4.079267 5.631481 39 H 13.420513 12.634786 11.587294 5.824592 3.487690 40 H 12.681962 11.251497 10.573836 4.850748 3.494647 41 H 10.218862 8.839240 8.130339 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258969 5.741252 5.127845 4.378333 2.808005 19 C 5.077469 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510806 10.015479 8.133152 7.304278 8.256464 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079125 10.973286 8.709076 7.932569 8.576557 30 C 10.737162 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065535 6.710361 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669985 7.917598 6.566551 5.691490 6.818110 38 H 11.482835 9.849080 8.174776 7.354095 8.401037 39 H 13.643152 12.122941 10.248011 9.452070 10.385117 40 H 12.469289 11.513916 9.161651 8.423485 8.942761 41 H 10.030839 9.058690 6.733113 5.941763 6.502279 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636254 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982913 10.014950 10.349866 9.736312 8.728776 27 C 10.205547 11.174499 11.417171 10.761949 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487975 10.291956 10.249917 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257688 7.356572 31 C 11.795880 12.615277 12.624554 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403607 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863686 3.898166 2.685099 37 H 7.300655 8.494422 9.169354 8.782908 7.692918 38 H 9.033705 10.134097 10.607290 10.078264 9.029976 39 H 11.092121 12.085067 12.387539 11.772851 10.809433 40 H 9.898396 10.604391 10.421372 9.550048 8.804914 41 H 7.487829 8.282185 8.197367 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648709 7.244077 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220103 4.855481 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185119 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.059999 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124245 43 H 2.775241 3.500330 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974850 11.647485 33 H 9.546098 10.897211 11.455163 10.758735 9.388919 34 H 8.977054 10.256187 10.628417 9.791776 8.445412 35 H 11.173445 12.192713 12.096095 10.952445 9.811953 36 H 6.257394 7.325874 7.312099 6.215274 4.918277 37 H 2.893348 4.226968 5.274264 5.306357 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326704 9.474897 9.586129 8.565903 7.281287 43 H 7.730583 8.979884 9.340418 8.529130 7.205101 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817954 0.000000 35 H 13.299275 6.172361 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447695 4.514532 5.834168 37 H 6.607027 10.723588 7.262118 7.003735 10.079382 38 H 4.580430 12.518288 9.275849 8.898402 11.461882 39 H 2.671523 14.650897 11.616955 11.075293 13.164836 40 H 2.675272 13.314455 11.386599 10.303005 11.063790 41 H 4.599810 10.895472 8.955307 7.883916 8.943208 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497628 10.407592 8.902993 43 H 3.324281 6.077521 7.689556 9.801684 9.060991 41 42 43 41 H 0.000000 42 H 6.540935 0.000000 43 H 6.690929 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210821691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1958 1839. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 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 0.000000322 -0.000000019 -0.000000089 2 9 -0.000000656 -0.000000074 0.000000316 3 9 -0.000000532 0.000000116 -0.000000045 4 8 -0.000000084 0.000000100 -0.000000117 5 1 -0.000000050 0.000000022 -0.000000002 6 7 -0.000000516 0.000000422 -0.000000415 7 7 -0.000000599 0.000000388 -0.000000330 8 7 -0.000000388 0.000000337 -0.000000344 9 7 0.000000222 -0.000000087 0.000000021 10 7 0.000000975 -0.000000472 0.000000326 11 6 -0.000000669 0.000000459 -0.000000372 12 6 -0.000000352 0.000000373 -0.000000372 13 6 -0.000000244 0.000000271 -0.000000285 14 6 -0.000000204 0.000000104 -0.000000080 15 6 -0.000000403 0.000000093 0.000000021 16 6 -0.000000456 0.000000020 0.000000098 17 6 -0.000000627 -0.000000055 0.000000230 18 6 -0.000000758 -0.000000049 0.000000270 19 6 -0.000000696 0.000000009 0.000000206 20 6 -0.000000518 0.000000092 0.000000079 21 6 -0.000000083 0.000000054 -0.000000027 22 6 0.000000136 -0.000000002 -0.000000031 23 6 0.000000502 -0.000000114 -0.000000008 24 6 0.000000426 -0.000000103 0.000000051 25 6 0.000000546 -0.000000195 0.000000100 26 6 0.000000766 -0.000000247 0.000000123 27 6 0.000000878 -0.000000290 0.000000171 28 6 0.000000770 -0.000000341 0.000000213 29 6 0.000000539 -0.000000314 0.000000238 30 6 0.000000427 -0.000000215 0.000000180 31 6 0.000000892 -0.000000424 0.000000251 32 1 -0.000000830 0.000000486 -0.000000393 33 1 -0.000000188 0.000000350 -0.000000402 34 1 -0.000000343 0.000000013 0.000000086 35 1 -0.000000888 -0.000000083 0.000000373 36 1 -0.000000163 0.000000041 -0.000000016 37 1 0.000000660 -0.000000163 0.000000004 38 1 0.000000858 -0.000000244 0.000000051 39 1 0.000001052 -0.000000353 0.000000151 40 1 0.000000464 -0.000000324 0.000000266 41 1 0.000000267 -0.000000193 0.000000165 42 1 -0.000000339 0.000000296 -0.000000286 43 1 -0.000000115 0.000000314 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001052 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000012 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= -3.55D-11 DEPred=-1.00D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00071 0.00354 0.00441 0.00491 0.00873 Eigenvalues --- 0.01230 0.01508 0.01534 0.01702 0.01787 Eigenvalues --- 0.01821 0.01890 0.01965 0.02019 0.02060 Eigenvalues --- 0.02063 0.02072 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02284 Eigenvalues --- 0.02289 0.02300 0.02437 0.02481 0.02506 Eigenvalues --- 0.02567 0.03586 0.04646 0.04893 0.05350 Eigenvalues --- 0.05512 0.06185 0.06373 0.07286 0.07490 Eigenvalues --- 0.07925 0.08174 0.09473 0.12652 0.12991 Eigenvalues --- 0.15564 0.15655 0.15794 0.15965 0.15981 Eigenvalues --- 0.15998 0.16004 0.16009 0.16025 0.16116 Eigenvalues --- 0.16253 0.16760 0.19164 0.20717 0.22037 Eigenvalues --- 0.22705 0.22930 0.23244 0.23420 0.23672 Eigenvalues --- 0.23875 0.24462 0.24660 0.24866 0.24907 Eigenvalues --- 0.25059 0.25214 0.25479 0.25841 0.26090 Eigenvalues --- 0.27053 0.28495 0.31909 0.33472 0.34026 Eigenvalues --- 0.34370 0.34614 0.34958 0.35226 0.35325 Eigenvalues --- 0.35359 0.35380 0.35461 0.35553 0.35715 Eigenvalues --- 0.35880 0.35956 0.36387 0.36633 0.39424 Eigenvalues --- 0.40173 0.40613 0.40980 0.41823 0.42377 Eigenvalues --- 0.43238 0.43717 0.44560 0.45357 0.45542 Eigenvalues --- 0.46102 0.46534 0.46675 0.46992 0.48925 Eigenvalues --- 0.49296 0.50785 0.51522 0.52152 0.52283 Eigenvalues --- 0.53090 0.53784 0.54435 0.56089 0.56641 Eigenvalues --- 0.60014 0.65907 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.29594812D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62985 0.37015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 -0.00000 0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 -0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 -0.00000 -0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 -0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 -0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 R27 2.64369 0.00000 -0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 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0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 -0.00000 0.00000 0.00000 1.91498 A6 2.10872 0.00000 -0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 -0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 -0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 -0.00000 0.00000 0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 -0.00000 0.00000 1.87598 A17 1.91021 0.00000 -0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 -0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 -0.00000 0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 -0.00000 -0.00000 0.00000 -0.00000 1.83703 A22 1.94608 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0.07856 -0.00000 -0.00000 0.00000 -0.00000 0.07856 D59 -3.13906 -0.00000 0.00000 -0.00000 0.00000 -3.13906 D60 -0.06450 0.00000 0.00000 0.00000 0.00000 -0.06450 D61 0.07407 0.00000 0.00000 -0.00000 -0.00000 0.07407 D62 -3.13456 0.00000 0.00000 -0.00000 0.00000 -3.13456 D63 -3.11214 0.00000 -0.00000 0.00000 -0.00000 -3.11214 D64 0.10309 -0.00000 -0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 -0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 -0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 -0.00000 0.00000 -0.04524 D71 0.07871 0.00000 -0.00000 0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 -0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 -0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 -0.00000 0.00000 0.00877 D76 3.13808 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-0.00000 0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 -0.00000 0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.493095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184428 5.341901 7.723886 2 9 0 -0.328877 7.423306 1.449469 3 9 0 2.957719 10.173409 4.813211 4 8 0 2.719054 5.928616 5.038504 5 1 0 1.768674 5.754294 5.013081 6 7 0 5.161027 6.085102 1.612895 7 7 0 4.922070 8.146526 2.519088 8 7 0 4.749610 7.189710 3.458749 9 7 0 1.884175 7.712824 8.753834 10 7 0 -0.102150 9.172081 15.948278 11 6 0 5.165708 7.432950 1.435018 12 6 0 4.891456 5.970679 2.898520 13 6 0 4.419329 7.539634 4.816294 14 6 0 2.921001 7.321133 5.138649 15 6 0 2.018443 8.108161 4.122803 16 6 0 1.206825 7.407822 3.224551 17 6 0 0.446492 8.112708 2.301813 18 6 0 0.412219 9.511256 2.296260 19 6 0 1.251846 10.166436 3.164304 20 6 0 2.058528 9.501079 4.040547 21 6 0 2.569986 7.837819 6.475867 22 6 0 2.206127 7.113952 7.600574 23 6 0 1.742507 5.489932 9.354477 24 6 0 1.633562 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090060 6.428872 12.153204 27 6 0 0.738521 6.903638 13.406878 28 6 0 0.555680 8.279163 13.604819 29 6 0 0.730447 9.168731 12.535507 30 6 0 1.081577 8.683768 11.286010 31 6 0 0.192910 8.772492 14.897275 32 1 0 5.360170 7.903621 0.480966 33 1 0 4.789278 5.054061 3.461048 34 1 0 1.200429 6.325472 3.177418 35 1 0 -0.315442 10.020257 1.666421 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573560 4.608205 9.957101 38 1 0 1.234977 5.361449 12.023389 39 1 0 0.606544 6.217302 14.236256 40 1 0 0.589237 10.232908 12.691103 41 1 0 1.219000 9.363421 10.452481 42 1 0 4.679705 8.586969 4.956609 43 1 0 5.002335 6.920851 5.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072288 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773335 4.459221 4.580649 0.966570 0.000000 6 N 6.837887 5.653012 5.640110 4.209812 4.814432 7 N 6.515407 5.407364 3.637298 4.014954 4.678320 8 N 5.309045 5.466517 3.734689 2.865160 3.655455 9 N 2.602349 7.637746 4.768174 4.205248 4.224029 10 N 9.356245 14.605652 11.591167 11.726143 11.608608 11 C 7.267074 5.494612 4.878270 4.608062 5.211550 12 C 5.568440 5.609077 5.006827 3.049693 3.777560 13 C 4.275384 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543957 3.622934 2.371529 2.465721 2.528966 16 C 5.046559 2.347239 3.638398 2.786632 2.499734 17 C 6.332193 1.342744 4.106077 4.174239 3.829002 18 C 7.069892 2.371879 3.640475 5.067218 4.830719 19 C 6.703404 3.600570 2.372539 4.860498 4.811661 20 C 5.557121 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660183 4.206490 2.869203 2.955530 23 C 1.695887 8.397483 6.635871 4.446765 4.349516 24 C 2.561639 8.535725 6.096085 4.904036 4.844940 25 C 3.995035 9.758851 7.092428 6.362737 6.280249 26 C 4.690203 10.843072 8.448976 7.315931 7.203952 27 C 6.068448 12.016198 9.458718 8.654644 8.534520 28 C 6.772421 12.217506 9.308616 9.142593 9.036829 29 C 6.317466 11.272485 8.099627 8.405829 8.326055 30 C 5.007302 10.016770 6.901888 7.021647 6.957266 31 C 8.197109 13.525385 10.549648 10.567138 10.454178 32 H 8.313100 5.790852 5.449042 5.625592 6.169158 33 H 5.003987 5.987928 5.602738 2.745731 3.467446 34 H 4.754581 2.555353 4.535472 2.434616 2.004695 35 H 8.051661 2.606032 4.543052 6.109062 5.808796 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428728 9.160997 7.703699 5.219985 5.078870 38 H 4.403131 10.885985 8.837955 7.163294 7.041560 39 H 6.757736 12.877553 10.486781 9.441646 9.307625 40 H 7.151211 11.623732 8.226447 9.034674 8.966665 41 H 4.954786 9.338854 5.956558 6.584770 6.550955 42 H 4.941123 6.224150 2.345760 3.304194 4.062184 43 H 3.919467 6.716571 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579912 14.374898 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809076 14.334617 13 C 3.595489 2.428625 1.440299 4.686281 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376007 15 C 4.502027 3.317292 2.956991 4.649814 12.061123 16 C 4.470206 3.853104 3.557211 5.578961 12.911981 17 C 5.178092 4.480977 4.550522 6.622342 13.698514 18 C 5.895481 4.717086 5.055089 6.863037 13.665914 19 C 5.860533 4.238737 4.602385 6.137010 12.893875 20 C 5.214201 3.514190 3.594835 5.044138 12.106643 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861046 1.338772 8.902145 23 C 8.483667 7.993100 6.833120 2.306966 7.774264 24 C 8.886525 8.038811 7.016728 1.344024 6.863079 25 C 10.307779 9.344274 8.378398 2.437870 5.391418 26 C 11.304383 10.509559 9.463864 3.719525 4.832095 27 C 12.622464 11.729911 10.730142 4.859847 3.508743 28 C 13.031860 11.915384 11.032619 5.061392 2.592652 29 C 12.183688 10.906111 10.122141 4.213288 3.512867 30 C 10.814996 9.586289 8.772268 2.828216 4.834915 31 C 14.435338 13.265606 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452467 33 H 2.148700 3.235468 2.136018 6.597139 14.029079 34 H 4.265190 4.195265 3.663706 5.786940 13.148945 35 H 6.743888 5.627561 6.072824 7.771357 14.308610 36 H 6.293371 4.773211 4.194055 2.556602 9.721830 37 H 9.202006 8.891359 7.679847 3.344098 7.715644 38 H 11.149705 10.568020 9.436538 4.079266 5.631481 39 H 13.420508 12.634781 11.587288 5.824592 3.487690 40 H 12.681966 11.251503 10.573841 4.850749 3.494646 41 H 10.218867 8.839247 8.130345 2.460148 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573021 11.841021 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534201 3.582135 2.571974 3.621956 23 C 8.843724 7.199054 5.653474 4.745035 5.856763 24 C 9.040725 7.621860 5.697486 4.798784 5.769159 25 C 10.401987 9.046221 7.014426 6.164965 7.040206 26 C 11.510803 10.015474 8.133147 7.304277 8.256467 27 C 12.775194 11.337674 9.367549 8.561608 9.448974 28 C 13.041184 11.779341 9.628752 8.842432 9.595704 29 C 12.079127 10.973288 8.709079 7.932569 8.576556 30 C 10.737164 9.603437 7.369319 6.559749 7.247107 31 C 14.413724 13.186986 11.000397 10.236196 10.948202 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382959 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669984 7.917596 6.566550 5.691490 6.818111 38 H 11.482828 9.849072 8.174767 7.354093 8.401041 39 H 13.643147 12.122935 10.248004 9.452069 10.385120 40 H 12.469294 11.513920 9.161657 8.423487 8.942759 41 H 10.030845 9.058695 6.733121 5.941764 6.502277 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498283 5.671922 6.091052 5.468894 4.288817 23 C 6.445251 7.635357 8.231594 7.773588 6.665359 24 C 6.550290 7.636256 8.001429 7.379632 6.304620 25 C 7.853036 8.849480 9.092336 8.412445 7.412322 26 C 8.982919 10.014958 10.349874 9.736317 8.728779 27 C 10.205552 11.174507 11.417179 10.761955 9.809040 28 C 10.437107 11.304759 11.376385 10.632535 9.758428 29 C 9.487974 10.291954 10.249915 9.438576 8.604568 30 C 8.162772 9.024701 9.052534 8.257687 7.356572 31 C 11.795882 12.615279 12.624557 11.862842 11.039923 32 H 5.002335 5.244372 5.510173 5.403607 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300657 8.494425 9.169357 8.782910 7.692920 38 H 9.033714 10.134109 10.607302 10.078272 9.029979 39 H 11.092129 12.085078 12.387550 11.772858 10.809436 40 H 9.898391 10.604385 10.421367 9.550046 8.804914 41 H 7.487823 8.282176 8.197359 7.332355 6.468125 42 H 4.056022 5.019259 5.113042 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033860 4.737233 3.023271 2.510415 1.401608 27 C 7.229514 5.992600 4.407777 3.779839 2.422880 28 C 7.421198 6.335033 5.220514 4.270453 2.798770 29 C 6.471049 5.545566 4.967572 3.758866 2.422688 30 C 5.105729 4.160693 3.790545 2.479498 1.402033 31 C 8.800240 7.748912 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881932 10.034137 11.375501 33 H 4.665158 5.296367 6.648707 7.244076 8.689838 34 H 3.878484 4.604067 6.256839 6.591452 7.960653 35 H 6.018263 7.072418 9.157795 8.893055 9.919554 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220101 4.855480 2.719776 2.747602 2.166067 39 H 8.167302 6.884396 5.064705 4.657061 3.406995 40 H 6.949028 6.185119 5.912607 4.627199 3.407022 41 H 4.468343 3.764027 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128622 5.933263 7.124244 43 H 2.775241 3.500329 5.244168 5.409437 6.721836 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515984 13.763677 13.980689 12.974852 11.647487 33 H 9.546093 10.897206 11.455161 10.758737 9.388921 34 H 8.977060 10.256192 10.628419 9.791773 8.445409 35 H 11.173455 12.192722 12.096099 10.952443 9.811950 36 H 6.257393 7.325874 7.312100 6.215276 4.918279 37 H 2.893349 4.226968 5.274263 5.306356 4.314887 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326698 9.474891 9.586128 8.565907 7.281291 43 H 7.730575 8.979877 9.340416 8.529134 7.205105 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874028 4.162546 0.000000 34 H 12.014909 5.202389 3.817953 0.000000 35 H 13.299279 6.172360 7.344518 4.269943 0.000000 36 H 8.627976 6.802858 5.447696 4.514532 5.834168 37 H 6.607026 10.723587 7.262117 7.003737 10.079385 38 H 4.580430 12.518282 9.275841 8.898411 11.461896 39 H 2.671523 14.650892 11.616949 11.075301 13.164850 40 H 2.675272 13.314460 11.386603 10.303000 11.063783 41 H 4.599810 10.895477 8.955311 7.883909 8.943198 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714266 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615627 2.225210 0.000000 39 H 8.328835 4.672845 2.454423 0.000000 40 H 6.535663 6.330951 4.959227 4.302660 0.000000 41 H 4.103695 4.794079 4.299278 4.958843 2.482748 42 H 2.689559 7.105182 8.497617 10.407584 8.903001 43 H 3.324282 6.077519 7.689542 9.801673 9.060999 41 42 43 41 H 0.000000 42 H 6.540945 0.000000 43 H 6.690940 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210588636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2290 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3208 998. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 -0.000000017 -0.000000076 2 9 -0.000000669 -0.000000087 0.000000301 3 9 -0.000000480 0.000000157 -0.000000006 4 8 -0.000000084 0.000000123 -0.000000112 5 1 -0.000000060 0.000000003 -0.000000003 6 7 -0.000000516 0.000000438 -0.000000435 7 7 -0.000000603 0.000000357 -0.000000314 8 7 -0.000000391 0.000000358 -0.000000336 9 7 0.000000231 -0.000000040 -0.000000021 10 7 0.000000977 -0.000000473 0.000000322 11 6 -0.000000665 0.000000444 -0.000000381 12 6 -0.000000344 0.000000392 -0.000000369 13 6 -0.000000268 0.000000269 -0.000000280 14 6 -0.000000185 0.000000171 -0.000000099 15 6 -0.000000429 0.000000033 0.000000005 16 6 -0.000000410 0.000000042 0.000000149 17 6 -0.000000598 0.000000001 0.000000249 18 6 -0.000000751 -0.000000035 0.000000285 19 6 -0.000000744 0.000000003 0.000000146 20 6 -0.000000575 0.000000010 0.000000054 21 6 -0.000000075 0.000000050 -0.000000067 22 6 0.000000133 -0.000000004 -0.000000024 23 6 0.000000508 -0.000000152 -0.000000013 24 6 0.000000422 -0.000000138 0.000000061 25 6 0.000000539 -0.000000195 0.000000124 26 6 0.000000751 -0.000000264 0.000000148 27 6 0.000000859 -0.000000249 0.000000174 28 6 0.000000759 -0.000000333 0.000000260 29 6 0.000000543 -0.000000331 0.000000290 30 6 0.000000439 -0.000000189 0.000000175 31 6 0.000000911 -0.000000450 0.000000179 32 1 -0.000000832 0.000000484 -0.000000390 33 1 -0.000000187 0.000000344 -0.000000399 34 1 -0.000000347 0.000000025 0.000000082 35 1 -0.000000874 -0.000000097 0.000000391 36 1 -0.000000164 0.000000030 -0.000000011 37 1 0.000000660 -0.000000162 0.000000006 38 1 0.000000844 -0.000000245 0.000000043 39 1 0.000001040 -0.000000353 0.000000135 40 1 0.000000480 -0.000000324 0.000000260 41 1 0.000000282 -0.000000188 0.000000158 42 1 -0.000000337 0.000000280 -0.000000287 43 1 -0.000000109 0.000000314 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000018 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= 1.36D-11 DEPred=-2.49D-12 R=-5.47D+00 Trust test=-5.47D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00067 0.00348 0.00447 0.00490 0.00885 Eigenvalues --- 0.01234 0.01507 0.01533 0.01703 0.01787 Eigenvalues --- 0.01823 0.01880 0.01985 0.02022 0.02060 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02257 Eigenvalues --- 0.02290 0.02301 0.02438 0.02481 0.02506 Eigenvalues --- 0.02570 0.03582 0.04650 0.04893 0.05354 Eigenvalues --- 0.05513 0.06184 0.06374 0.07283 0.07512 Eigenvalues --- 0.07926 0.08176 0.09481 0.12669 0.12991 Eigenvalues --- 0.15564 0.15654 0.15817 0.15968 0.15984 Eigenvalues --- 0.15998 0.16004 0.16009 0.16027 0.16118 Eigenvalues --- 0.16250 0.16726 0.19167 0.20739 0.22040 Eigenvalues --- 0.22694 0.22944 0.23266 0.23411 0.23669 Eigenvalues --- 0.23880 0.24459 0.24680 0.24866 0.24913 Eigenvalues --- 0.25059 0.25211 0.25486 0.25840 0.26087 Eigenvalues --- 0.27094 0.28494 0.31903 0.33483 0.34077 Eigenvalues --- 0.34377 0.34615 0.34960 0.35226 0.35323 Eigenvalues --- 0.35359 0.35383 0.35459 0.35553 0.35720 Eigenvalues --- 0.35880 0.35955 0.36445 0.36626 0.39463 Eigenvalues --- 0.40141 0.40655 0.41009 0.41842 0.42377 Eigenvalues --- 0.43226 0.43695 0.44598 0.45364 0.45536 Eigenvalues --- 0.46092 0.46526 0.46683 0.46971 0.48935 Eigenvalues --- 0.49326 0.50758 0.51556 0.52150 0.52289 Eigenvalues --- 0.53148 0.53818 0.54428 0.56104 0.56655 Eigenvalues --- 0.60044 0.66042 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.71150973D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.72545308D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 0.00000 0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89723 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 -0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A20 1.91344 -0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 0.00000 0.00000 0.00000 0.00000 2.11966 A29 2.06973 -0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 0.00000 0.00000 -0.00000 -0.00000 2.08354 A31 2.13132 0.00000 0.00000 0.00000 0.00000 2.13132 A32 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 -0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 -0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 0.00000 0.00000 0.00000 0.00000 2.23288 A44 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 -0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A48 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 -0.00000 0.00000 -0.00000 -0.00000 2.07725 A58 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 -0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 0.00000 0.00000 -0.00000 -0.00000 2.07510 A72 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12940 -0.00000 0.00000 0.00001 0.00001 3.12941 D5 -2.89982 -0.00000 0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D16 0.00599 -0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 -0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 -0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 -0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 -0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 0.00000 0.00000 0.00000 0.00000 -2.40323 D23 -1.31118 -0.00000 0.00000 0.00000 0.00000 -1.31117 D24 2.85712 -0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 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1.01624 D45 0.10893 -0.00000 0.00000 -0.00000 -0.00000 0.10893 D46 -3.01886 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D47 -1.94750 -0.00000 0.00000 -0.00000 -0.00000 -1.94751 D48 1.20789 -0.00000 0.00000 -0.00000 -0.00000 1.20789 D49 2.23457 -0.00000 0.00000 -0.00000 -0.00000 2.23457 D50 -0.89322 -0.00000 0.00000 -0.00000 -0.00000 -0.89322 D51 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10489 D52 -0.03761 -0.00000 0.00000 -0.00000 -0.00000 -0.03761 D53 -0.02426 -0.00000 0.00000 -0.00000 -0.00000 -0.02426 D54 3.04301 0.00000 0.00000 -0.00000 -0.00000 3.04301 D55 0.06305 0.00000 0.00000 0.00000 0.00000 0.06305 D56 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D57 -3.01657 0.00000 0.00000 0.00000 0.00000 -3.01657 D58 0.07856 0.00000 0.00000 0.00000 0.00000 0.07856 D59 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D60 -0.06450 -0.00000 0.00000 -0.00000 -0.00000 -0.06450 D61 0.07407 -0.00000 0.00000 0.00000 0.00000 0.07407 D62 -3.13456 -0.00000 0.00000 0.00000 0.00000 -3.13456 D63 -3.11214 -0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 0.00000 0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00001 -0.00001 -3.12177 D78 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05865 -0.00000 0.00000 -0.00005 -0.00005 -3.05871 D80 0.08222 -0.00000 0.00000 -0.00005 -0.00005 0.08217 D81 0.09582 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-0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.587600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184442 5.341901 7.723889 2 9 0 -0.328879 7.423276 1.449474 3 9 0 2.957699 10.173410 4.813208 4 8 0 2.719069 5.928616 5.038507 5 1 0 1.768689 5.754287 5.013084 6 7 0 5.161033 6.085118 1.612892 7 7 0 4.922065 8.146540 2.519085 8 7 0 4.749613 7.189724 3.458747 9 7 0 1.884177 7.712824 8.753835 10 7 0 -0.102148 9.172086 15.948276 11 6 0 5.165705 7.432966 1.435015 12 6 0 4.891465 5.970694 2.898518 13 6 0 4.419331 7.539647 4.816292 14 6 0 2.921005 7.321134 5.138650 15 6 0 2.018439 8.108154 4.122804 16 6 0 1.206826 7.407808 3.224553 17 6 0 0.446486 8.112686 2.301816 18 6 0 0.412201 9.511233 2.296262 19 6 0 1.251824 10.166421 3.164304 20 6 0 2.058513 9.501072 4.040547 21 6 0 2.569988 7.837820 6.475867 22 6 0 2.206133 7.113952 7.600576 23 6 0 1.742517 5.489932 9.354479 24 6 0 1.633565 6.829452 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.089999 6.428867 12.153190 27 6 0 0.738460 6.903635 13.406864 28 6 0 0.555681 8.279165 13.604818 29 6 0 0.730508 9.168738 12.535520 30 6 0 1.081637 8.683773 11.286023 31 6 0 0.192911 8.772496 14.897273 32 1 0 5.360163 7.903637 0.480962 33 1 0 4.789294 5.054076 3.461047 34 1 0 1.200439 6.325457 3.177422 35 1 0 -0.315465 10.020228 1.666423 36 1 0 2.582192 8.914536 6.607938 37 1 0 1.573578 4.608204 9.957104 38 1 0 1.234863 5.361438 12.023364 39 1 0 0.606434 6.217295 14.236230 40 1 0 0.589345 10.232920 12.691126 41 1 0 1.219106 9.363431 10.452505 42 1 0 4.679699 8.586984 4.956606 43 1 0 5.002343 6.920869 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072283 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459218 4.580649 0.966570 0.000000 6 N 6.837891 5.653008 5.640109 4.209812 4.814431 7 N 6.515410 5.407365 3.637298 4.014955 4.678320 8 N 5.309048 5.466516 3.734689 2.865160 3.655454 9 N 2.602349 7.637744 4.768173 4.205247 4.224029 10 N 9.356246 14.605649 11.591163 11.726143 11.608610 11 C 7.267077 5.494611 4.878269 4.608063 5.211549 12 C 5.568443 5.609074 5.006826 3.049693 3.777558 13 C 4.275387 5.821898 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543955 3.622934 2.371529 2.465721 2.528965 16 C 5.046556 2.347239 3.638398 2.786631 2.499732 17 C 6.332189 1.342744 4.106077 4.174239 3.829000 18 C 7.069887 2.371879 3.640475 5.067217 4.830717 19 C 6.703401 3.600570 2.372539 4.860497 4.811659 20 C 5.557119 4.090297 1.362931 3.767585 3.881781 21 C 2.817058 5.817207 2.893050 2.394429 2.668881 22 C 1.776468 6.660181 4.206490 2.869202 2.955531 23 C 1.695887 8.397476 6.635871 4.446765 4.349515 24 C 2.561639 8.535720 6.096085 4.904037 4.844940 25 C 3.995035 9.758845 7.092427 6.362737 6.280250 26 C 4.690203 10.843044 8.448979 7.315931 7.203944 27 C 6.068449 12.016172 9.458719 8.654644 8.534513 28 C 6.772422 12.217503 9.308612 9.142594 9.036830 29 C 6.317467 11.272504 8.099620 8.405830 8.326064 30 C 5.007303 10.016791 6.901881 7.021648 6.957277 31 C 8.197110 13.525382 10.549644 10.567138 10.454180 32 H 8.313103 5.790851 5.449042 5.625593 6.169158 33 H 5.003991 5.987923 5.602737 2.745730 3.467443 34 H 4.754577 2.555352 4.535472 2.434616 2.004693 35 H 8.051656 2.606032 4.543052 6.109061 5.808794 36 H 3.763944 6.108022 2.224146 3.376028 3.632151 37 H 2.428727 9.160990 7.703699 5.219985 5.078869 38 H 4.403131 10.885936 8.837963 7.163295 7.041544 39 H 6.757737 12.877513 10.486784 9.441646 9.307613 40 H 7.151212 11.623768 8.226435 9.034675 8.966680 41 H 4.954787 9.338898 5.956546 6.584771 6.550974 42 H 4.941126 6.224149 2.345760 3.304194 4.062184 43 H 3.919473 6.716570 3.903406 2.532677 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043370 0.000000 10 N 15.579912 14.374896 13.544655 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537360 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398184 2.486593 3.781270 11.376006 15 C 4.502025 3.317293 2.956991 4.649813 12.061120 16 C 4.470203 3.853105 3.557210 5.578960 12.911979 17 C 5.178089 4.480978 4.550521 6.622340 13.698511 18 C 5.895478 4.717087 5.055088 6.863034 13.665909 19 C 5.860531 4.238737 4.602385 6.137008 12.893870 20 C 5.214200 3.514190 3.594835 5.044136 12.106639 21 C 5.782214 4.613426 3.778069 2.382246 9.932125 22 C 6.755908 5.853552 4.861047 1.338772 8.902145 23 C 8.483670 7.993104 6.833124 2.306966 7.774266 24 C 8.886527 8.038814 7.016731 1.344024 6.863080 25 C 10.307782 9.344276 8.378401 2.437870 5.391419 26 C 11.304396 10.509572 9.463880 3.719527 4.832095 27 C 12.622475 11.729922 10.730155 4.859849 3.508742 28 C 13.031861 11.915384 11.032620 5.061391 2.592652 29 C 12.183680 10.906099 10.122130 4.213286 3.512867 30 C 10.814987 9.586277 8.772257 2.828213 4.834914 31 C 14.435339 13.265604 12.414048 6.459498 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452465 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265187 4.195266 3.663705 5.786939 13.148944 35 H 6.743885 5.627562 6.072823 7.771354 14.308605 36 H 6.293370 4.773211 4.194054 2.556602 9.721827 37 H 9.202009 8.891362 7.679850 3.344098 7.715648 38 H 11.149728 10.568045 9.436565 4.079270 5.631481 39 H 13.420525 12.634799 11.587308 5.824594 3.487690 40 H 12.681950 11.251483 10.573821 4.850746 3.494646 41 H 10.218849 8.839224 8.130321 2.460143 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001050 43 H 3.982867 3.227622 2.078127 4.573023 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784427 2.562891 1.570340 0.000000 16 C 4.344629 3.968395 3.587646 2.570931 1.398591 17 C 4.846069 4.970112 4.736503 3.846742 2.405630 18 C 5.258968 5.741249 5.127845 4.378333 2.808004 19 C 5.077468 5.560733 4.434197 3.844459 2.396432 20 C 4.551977 4.668342 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846530 5.534202 3.582136 2.571974 3.621955 23 C 8.843727 7.199058 5.653478 4.745035 5.856761 24 C 9.040728 7.621863 5.697490 4.798785 5.769157 25 C 10.401989 9.046223 7.014429 6.164965 7.040204 26 C 11.510815 10.015489 8.133164 7.304280 8.256458 27 C 12.775204 11.337687 9.367563 8.561610 9.448967 28 C 13.041184 11.779343 9.628753 8.842431 9.595702 29 C 12.079117 10.973279 8.709066 7.932566 8.576560 30 C 10.737154 9.603428 7.369305 6.559746 7.247112 31 C 14.413723 13.186987 11.000397 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382958 4.176476 34 H 4.470558 3.718510 3.810697 2.792514 2.177356 35 H 6.065533 6.710357 6.204293 5.460421 3.890622 36 H 5.968980 5.268656 2.911253 2.193749 2.672819 37 H 9.669987 7.917600 6.566553 5.691490 6.818109 38 H 11.482851 9.849099 8.174798 7.354099 8.401029 39 H 13.643163 12.122954 10.248026 9.452073 10.385109 40 H 12.469276 11.513904 9.161634 8.423482 8.942767 41 H 10.030825 9.058675 6.733092 5.941758 6.502289 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775408 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498281 5.671920 6.091050 5.468892 4.288816 23 C 6.445247 7.635351 8.231588 7.773584 6.665357 24 C 6.550287 7.636251 8.001424 7.379628 6.304618 25 C 7.853033 8.849475 9.092331 8.412440 7.412320 26 C 8.982902 10.014935 10.349852 9.736302 8.728771 27 C 10.205538 11.174486 11.417158 10.761940 9.809032 28 C 10.437104 11.304755 11.376380 10.632530 9.758425 29 C 9.487984 10.291968 10.249928 9.438582 8.604569 30 C 8.162785 9.024718 9.052549 8.257695 7.356575 31 C 11.795880 12.615276 12.624552 11.862837 11.039919 32 H 5.002335 5.244371 5.510173 5.403606 5.111099 33 H 4.293025 5.436809 6.354677 6.223971 5.250596 34 H 1.083395 2.128220 3.398078 3.841330 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950842 4.873078 4.863688 3.898168 2.685100 37 H 7.300652 8.494420 9.169351 8.782906 7.692917 38 H 9.033686 10.134071 10.607266 10.078249 9.029969 39 H 11.092106 12.085046 12.387518 11.772837 10.809426 40 H 9.898411 10.604413 10.421393 9.550060 8.804918 41 H 7.487849 8.282211 8.197392 7.332376 6.468134 42 H 4.056021 5.019259 5.113042 4.178192 2.923241 43 H 4.454016 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550688 1.471916 0.000000 26 C 6.033864 4.737235 3.023270 2.510416 1.401608 27 C 7.229516 5.992602 4.407778 3.779840 2.422881 28 C 7.421197 6.335033 5.220516 4.270453 2.798770 29 C 6.471045 5.545565 4.967575 3.758866 2.422688 30 C 5.105725 4.160691 3.790547 2.479498 1.402033 31 C 8.800238 7.748911 6.625638 5.700614 4.228950 32 H 6.612737 7.826903 9.881935 10.034139 11.375503 33 H 4.665157 5.296368 6.648712 7.244079 8.689842 34 H 3.878485 4.604067 6.256835 6.591449 7.960651 35 H 6.018263 7.072415 9.157788 8.893050 9.919548 36 H 1.084855 2.090180 4.469503 3.876568 4.927881 37 H 4.852037 3.497445 1.081268 2.233102 2.940482 38 H 6.220108 4.855484 2.719774 2.747603 2.166068 39 H 8.167306 6.884398 5.064705 4.657062 3.406995 40 H 6.949021 6.185117 5.912610 4.627199 3.407022 41 H 4.468335 3.764024 4.060002 2.665937 2.147173 42 H 2.705602 3.908827 6.128626 5.933266 7.124246 43 H 2.775241 3.500332 5.244176 5.409443 6.721841 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515996 13.763686 13.980689 12.974843 11.647478 33 H 9.546109 10.897220 11.455164 10.758729 9.388913 34 H 8.977043 10.256178 10.628418 9.791786 8.445423 35 H 11.173428 12.192697 12.096093 10.952459 9.811967 36 H 6.257397 7.325876 7.312098 6.215270 4.918272 37 H 2.893347 4.226969 5.274267 5.306361 4.314893 38 H 1.085010 2.130459 3.387538 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326718 9.474908 9.586128 8.565890 7.281273 43 H 7.730602 8.979899 9.340419 8.529117 7.205087 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874031 4.162546 0.000000 34 H 12.014908 5.202389 3.817948 0.000000 35 H 13.299274 6.172360 7.344515 4.269943 0.000000 36 H 8.627973 6.802857 5.447694 4.514533 5.834170 37 H 6.607030 10.723589 7.262120 7.003733 10.079379 38 H 4.580430 12.518303 9.275868 8.898382 11.461853 39 H 2.671523 14.650907 11.616969 11.075278 13.164811 40 H 2.675272 13.314442 11.386587 10.303022 11.063815 41 H 4.599810 10.895458 8.955293 7.883936 8.943239 42 H 10.907912 4.578360 3.837988 4.515002 6.150703 43 H 10.714267 5.130622 2.775493 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615636 2.225201 0.000000 39 H 8.328840 4.672843 2.454423 0.000000 40 H 6.535653 6.330958 4.959227 4.302660 0.000000 41 H 4.103682 4.794085 4.299278 4.958842 2.482748 42 H 2.689558 7.105186 8.497653 10.407610 8.902972 43 H 3.324281 6.077525 7.689588 9.801707 9.060968 41 42 43 41 H 0.000000 42 H 6.540908 0.000000 43 H 6.690901 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211580156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000047 -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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2807 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2018 724. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000000054 -0.000000100 2 9 -0.000000647 -0.000000068 0.000000321 3 9 -0.000000530 0.000000104 -0.000000057 4 8 -0.000000171 -0.000000006 -0.000000118 5 1 0.000000046 0.000000047 0.000000008 6 7 -0.000000516 0.000000399 -0.000000350 7 7 -0.000000653 0.000000397 -0.000000385 8 7 -0.000000379 0.000000310 -0.000000278 9 7 0.000000228 -0.000000128 0.000000032 10 7 0.000000964 -0.000000461 0.000000362 11 6 -0.000000632 0.000000508 -0.000000390 12 6 -0.000000368 0.000000333 -0.000000442 13 6 -0.000000220 0.000000264 -0.000000275 14 6 -0.000000146 0.000000166 -0.000000091 15 6 -0.000000368 0.000000153 0.000000080 16 6 -0.000000489 -0.000000019 0.000000071 17 6 -0.000000690 -0.000000161 0.000000169 18 6 -0.000000753 0.000000009 0.000000253 19 6 -0.000000598 0.000000035 0.000000290 20 6 -0.000000578 0.000000132 0.000000052 21 6 -0.000000104 0.000000025 -0.000000018 22 6 0.000000122 0.000000053 -0.000000016 23 6 0.000000499 -0.000000068 0.000000026 24 6 0.000000401 -0.000000121 0.000000041 25 6 0.000000559 -0.000000210 0.000000093 26 6 0.000000772 -0.000000265 0.000000082 27 6 0.000000893 -0.000000339 0.000000179 28 6 0.000000761 -0.000000321 0.000000237 29 6 0.000000540 -0.000000288 0.000000177 30 6 0.000000434 -0.000000212 0.000000185 31 6 0.000000893 -0.000000426 0.000000238 32 1 -0.000000831 0.000000486 -0.000000383 33 1 -0.000000191 0.000000372 -0.000000402 34 1 -0.000000341 0.000000016 0.000000088 35 1 -0.000000912 -0.000000081 0.000000360 36 1 -0.000000152 0.000000048 -0.000000032 37 1 0.000000663 -0.000000135 -0.000000014 38 1 0.000000866 -0.000000218 0.000000062 39 1 0.000001057 -0.000000355 0.000000153 40 1 0.000000458 -0.000000328 0.000000265 41 1 0.000000253 -0.000000204 0.000000177 42 1 -0.000000333 0.000000289 -0.000000277 43 1 -0.000000136 0.000000322 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001057 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= -2.46D-11 DEPred=-4.59D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 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 -1 0 0 Eigenvalues --- 0.00072 0.00349 0.00440 0.00491 0.00874 Eigenvalues --- 0.01230 0.01509 0.01534 0.01702 0.01787 Eigenvalues --- 0.01822 0.01891 0.01969 0.02020 0.02061 Eigenvalues --- 0.02063 0.02072 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02286 Eigenvalues --- 0.02290 0.02300 0.02437 0.02481 0.02506 Eigenvalues --- 0.02568 0.03586 0.04645 0.04893 0.05352 Eigenvalues --- 0.05512 0.06195 0.06372 0.07278 0.07481 Eigenvalues --- 0.07921 0.08173 0.09475 0.12650 0.12978 Eigenvalues --- 0.15563 0.15646 0.15799 0.15963 0.15982 Eigenvalues --- 0.15998 0.16004 0.16009 0.16026 0.16116 Eigenvalues --- 0.16253 0.16738 0.19161 0.20729 0.22038 Eigenvalues --- 0.22704 0.22933 0.23248 0.23408 0.23668 Eigenvalues --- 0.23874 0.24461 0.24661 0.24868 0.24909 Eigenvalues --- 0.25059 0.25214 0.25488 0.25840 0.26092 Eigenvalues --- 0.27063 0.28500 0.31909 0.33477 0.34034 Eigenvalues --- 0.34373 0.34627 0.34959 0.35227 0.35323 Eigenvalues --- 0.35359 0.35382 0.35460 0.35554 0.35715 Eigenvalues --- 0.35879 0.35955 0.36405 0.36633 0.39448 Eigenvalues --- 0.40204 0.40608 0.40983 0.41838 0.42377 Eigenvalues --- 0.43235 0.43727 0.44571 0.45360 0.45536 Eigenvalues --- 0.46095 0.46532 0.46680 0.46987 0.48936 Eigenvalues --- 0.49329 0.50745 0.51526 0.52153 0.52279 Eigenvalues --- 0.53080 0.53792 0.54427 0.56107 0.56647 Eigenvalues --- 0.60020 0.65949 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.43749525D-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: 0.32219 0.67781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 -0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 -0.00000 0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 -0.00000 2.96751 R22 2.78908 -0.00000 0.00000 -0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 -0.00000 0.00000 2.63791 R25 2.62285 0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 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D95 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 0.00000 -0.00000 3.13756 D98 -0.00269 -0.00000 -0.00000 0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.087005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184434 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449473 3 9 0 2.957714 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038505 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161029 6.085107 1.612893 7 7 0 4.922068 8.146530 2.519086 8 7 0 4.749611 7.189715 3.458747 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102151 9.172083 15.948276 11 6 0 5.165706 7.432955 1.435016 12 6 0 4.891459 5.970684 2.898519 13 6 0 4.419331 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206824 7.407818 3.224553 17 6 0 0.446489 8.112701 2.301816 18 6 0 0.412212 9.511249 2.296263 19 6 0 1.251839 10.166431 3.164305 20 6 0 2.058524 9.501076 4.040548 21 6 0 2.569988 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555679 8.279164 13.604818 29 6 0 0.730466 9.168734 12.535510 30 6 0 1.081596 8.683769 11.286014 31 6 0 0.192909 8.772494 14.897273 32 1 0 5.360166 7.903626 0.480964 33 1 0 4.789285 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315451 10.020248 1.666424 36 1 0 2.582197 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234940 5.361446 12.023381 39 1 0 0.606507 6.217300 14.236247 40 1 0 0.589271 10.232912 12.691110 41 1 0 1.219034 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653013 5.640109 4.209812 4.814432 7 N 6.515408 5.407364 3.637296 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205247 4.224028 10 N 9.356246 14.605648 11.591166 11.726143 11.608608 11 C 7.267076 5.494613 4.878269 4.608062 5.211550 12 C 5.568442 5.609078 5.006826 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871016 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499733 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817206 2.893050 2.394429 2.668880 22 C 1.776469 6.660181 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535721 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843061 8.448977 7.315931 7.203949 27 C 6.068448 12.016187 9.458718 8.654644 8.534517 28 C 6.772422 12.217502 9.308615 9.142594 9.036829 29 C 6.317467 11.272488 8.099625 8.405829 8.326057 30 C 5.007302 10.016774 6.901886 7.021647 6.957269 31 C 8.197109 13.525381 10.549646 10.567138 10.454178 32 H 8.313102 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602737 2.745732 3.467446 34 H 4.754579 2.555353 4.535471 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428727 9.160993 7.703699 5.219985 5.078870 38 H 4.403131 10.885967 8.837958 7.163295 7.041555 39 H 6.757737 12.877537 10.486782 9.441646 9.307620 40 H 7.151212 11.623740 8.226443 9.034674 8.966669 41 H 4.954786 9.338865 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919470 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604927 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911978 17 C 5.178092 4.480977 4.550523 6.622340 13.698510 18 C 5.895481 4.717086 5.055089 6.863035 13.665909 19 C 5.860533 4.238736 4.602385 6.137008 12.893872 20 C 5.214201 3.514189 3.594835 5.044137 12.106640 21 C 5.782215 4.613425 3.778069 2.382246 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307781 9.344275 8.378400 2.437870 5.391418 26 C 11.304388 10.509563 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730147 4.859848 3.508742 28 C 13.031861 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122138 4.213288 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834914 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265190 4.195265 3.663706 5.786938 13.148942 35 H 6.743888 5.627562 6.072824 7.771354 14.308605 36 H 6.293371 4.773210 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149714 10.568028 9.436547 4.079267 5.631481 39 H 13.420515 12.634787 11.587295 5.824593 3.487690 40 H 12.681961 11.251497 10.573835 4.850748 3.494646 41 H 10.218861 8.839239 8.130338 2.460146 5.655601 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841023 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968399 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621955 23 C 8.843725 7.199056 5.653476 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014428 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337680 9.367554 8.561609 9.448971 28 C 13.041184 11.779343 9.628753 8.842432 9.595702 29 C 12.079124 10.973286 8.709076 7.932568 8.576557 30 C 10.737161 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000398 10.236195 10.948200 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917599 6.566552 5.691490 6.818110 38 H 11.482836 9.849082 8.174777 7.354095 8.401037 39 H 13.643153 12.122942 10.248012 9.452070 10.385116 40 H 12.469288 11.513916 9.161650 8.423485 8.942760 41 H 10.030839 9.058689 6.733112 5.941762 6.502280 42 H 3.737588 3.335497 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498281 5.671920 6.091051 5.468893 4.288816 23 C 6.445248 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001425 7.379630 6.304619 25 C 7.853033 8.849476 9.092333 8.412442 7.412321 26 C 8.982912 10.014949 10.349865 9.736311 8.728776 27 C 10.205546 11.174498 11.417170 10.761948 9.809036 28 C 10.437104 11.304755 11.376381 10.632531 9.758426 29 C 9.487975 10.291956 10.249917 9.438576 8.604567 30 C 8.162774 9.024705 9.052537 8.257688 7.356572 31 C 11.795879 12.615276 12.624553 11.862838 11.039920 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863686 3.898166 2.685099 37 H 7.300654 8.494422 9.169354 8.782908 7.692918 38 H 9.033704 10.134095 10.607289 10.078263 9.029975 39 H 11.092120 12.085065 12.387537 11.772849 10.809432 40 H 9.898396 10.604391 10.421372 9.550048 8.804914 41 H 7.487830 8.282185 8.197367 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689841 34 H 3.878484 4.604066 6.256836 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893051 9.919549 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855481 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124245 43 H 2.775241 3.500331 5.244172 5.409440 6.721839 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974849 11.647484 33 H 9.546100 10.897212 11.455163 10.758736 9.388920 34 H 8.977053 10.256186 10.628417 9.791776 8.445412 35 H 11.173444 12.192711 12.096094 10.952445 9.811953 36 H 6.257394 7.325874 7.312099 6.215274 4.918277 37 H 2.893349 4.226969 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586129 8.565903 7.281286 43 H 7.730585 8.979885 9.340419 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817954 0.000000 35 H 13.299274 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802857 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003734 10.079381 38 H 4.580430 12.518289 9.275851 8.898400 11.461880 39 H 2.671523 14.650897 11.616957 11.075292 13.164834 40 H 2.675272 13.314454 11.386599 10.303005 11.063790 41 H 4.599810 10.895471 8.955306 7.883916 8.943208 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958842 2.482748 42 H 2.689559 7.105184 8.497630 10.407593 8.902992 43 H 3.324282 6.077522 7.689558 9.801686 9.060990 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211136393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2174 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3406 2710. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000000024 -0.000000063 2 9 -0.000000667 -0.000000086 0.000000303 3 9 -0.000000523 0.000000123 -0.000000036 4 8 -0.000000067 0.000000096 -0.000000118 5 1 -0.000000065 0.000000021 -0.000000002 6 7 -0.000000518 0.000000436 -0.000000410 7 7 -0.000000599 0.000000399 -0.000000332 8 7 -0.000000392 0.000000340 -0.000000335 9 7 0.000000211 -0.000000096 0.000000069 10 7 0.000000975 -0.000000468 0.000000332 11 6 -0.000000668 0.000000436 -0.000000379 12 6 -0.000000344 0.000000366 -0.000000393 13 6 -0.000000254 0.000000281 -0.000000285 14 6 -0.000000200 0.000000106 -0.000000106 15 6 -0.000000379 0.000000080 0.000000046 16 6 -0.000000451 -0.000000008 0.000000104 17 6 -0.000000638 -0.000000040 0.000000216 18 6 -0.000000760 -0.000000026 0.000000271 19 6 -0.000000701 0.000000014 0.000000202 20 6 -0.000000521 0.000000106 0.000000074 21 6 -0.000000078 0.000000053 -0.000000036 22 6 0.000000128 -0.000000026 -0.000000007 23 6 0.000000503 -0.000000089 -0.000000001 24 6 0.000000426 -0.000000126 0.000000039 25 6 0.000000548 -0.000000206 0.000000091 26 6 0.000000769 -0.000000251 0.000000070 27 6 0.000000879 -0.000000367 0.000000146 28 6 0.000000772 -0.000000343 0.000000204 29 6 0.000000562 -0.000000271 0.000000182 30 6 0.000000449 -0.000000246 0.000000153 31 6 0.000000863 -0.000000389 0.000000345 32 1 -0.000000831 0.000000486 -0.000000388 33 1 -0.000000189 0.000000348 -0.000000398 34 1 -0.000000345 0.000000006 0.000000084 35 1 -0.000000888 -0.000000087 0.000000372 36 1 -0.000000165 0.000000058 -0.000000016 37 1 0.000000667 -0.000000130 -0.000000020 38 1 0.000000849 -0.000000225 0.000000057 39 1 0.000001042 -0.000000360 0.000000169 40 1 0.000000465 -0.000000302 0.000000277 41 1 0.000000270 -0.000000192 0.000000173 42 1 -0.000000339 0.000000299 -0.000000285 43 1 -0.000000112 0.000000306 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001042 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000010 Search for a local minimum. Step number 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= 1.91D-11 DEPred=-1.09D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -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 -1 0 0 Eigenvalues --- 0.00070 0.00341 0.00445 0.00490 0.00884 Eigenvalues --- 0.01235 0.01508 0.01534 0.01703 0.01787 Eigenvalues --- 0.01824 0.01883 0.01986 0.02023 0.02061 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02265 Eigenvalues --- 0.02290 0.02301 0.02438 0.02481 0.02506 Eigenvalues --- 0.02570 0.03583 0.04648 0.04892 0.05358 Eigenvalues --- 0.05512 0.06183 0.06374 0.07281 0.07501 Eigenvalues --- 0.07923 0.08176 0.09484 0.12666 0.12988 Eigenvalues --- 0.15563 0.15653 0.15820 0.15966 0.15983 Eigenvalues --- 0.15997 0.16004 0.16009 0.16027 0.16117 Eigenvalues --- 0.16251 0.16731 0.19161 0.20730 0.22040 Eigenvalues --- 0.22697 0.22941 0.23270 0.23406 0.23670 Eigenvalues --- 0.23879 0.24458 0.24676 0.24869 0.24915 Eigenvalues --- 0.25059 0.25210 0.25494 0.25841 0.26089 Eigenvalues --- 0.27105 0.28493 0.31902 0.33482 0.34070 Eigenvalues --- 0.34376 0.34623 0.34959 0.35226 0.35326 Eigenvalues --- 0.35360 0.35381 0.35461 0.35554 0.35715 Eigenvalues --- 0.35882 0.35958 0.36435 0.36624 0.39481 Eigenvalues --- 0.40147 0.40682 0.40987 0.41827 0.42378 Eigenvalues --- 0.43205 0.43718 0.44612 0.45381 0.45562 Eigenvalues --- 0.46094 0.46532 0.46688 0.46975 0.48935 Eigenvalues --- 0.49359 0.50737 0.51560 0.52151 0.52265 Eigenvalues --- 0.53122 0.53823 0.54444 0.56117 0.56668 Eigenvalues --- 0.60045 0.66047 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.66429368D-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= 6.98052433D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 -0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R10 2.49541 0.00000 0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 0.00000 0.00000 0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 -0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 0.00000 0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 -0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 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1.96046 -0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 0.00000 0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 -0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 -0.00000 -0.00000 2.08355 A31 2.13132 0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 0.00000 0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A51 2.23682 -0.00000 0.00000 0.00000 0.00000 2.23682 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A54 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 A55 2.12492 -0.00000 0.00000 0.00000 0.00000 2.12492 A56 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A59 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D2 3.08643 0.00000 0.00000 0.00000 0.00000 3.08643 D3 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D4 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D5 -2.89982 0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 0.00000 0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D9 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D12 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D13 -3.11109 0.00000 0.00000 0.00000 0.00000 -3.11109 D14 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D15 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D16 0.00599 0.00000 0.00000 -0.00000 -0.00000 0.00599 D17 -3.13466 0.00000 0.00000 -0.00000 -0.00000 -3.13466 D18 3.10942 0.00000 0.00000 -0.00000 -0.00000 3.10942 D19 -0.03123 0.00000 0.00000 -0.00000 -0.00000 -0.03123 D20 1.78858 0.00000 0.00000 0.00000 0.00000 1.78858 D21 -0.32631 0.00000 0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 -0.00000 0.00000 0.00000 0.00000 -2.40324 D23 -1.31118 0.00000 0.00000 0.00000 0.00000 -1.31118 D24 2.85712 0.00000 0.00000 0.00000 0.00000 2.85712 D25 0.78019 -0.00000 0.00000 0.00000 0.00000 0.78019 D26 0.01064 -0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08265 0.00000 0.00000 -0.00000 -0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D30 1.13640 -0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 -0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 -0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 0.00000 0.00000 0.00000 0.00000 1.98104 D42 -1.09780 0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 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0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 0.00000 0.00000 0.00000 -0.04220 D68 3.02227 0.00000 0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 -0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 -0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 -0.00000 0.00000 -0.00000 -0.00000 -3.07644 D74 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 0.00000 -0.00000 -0.00000 -3.12176 D78 0.00754 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D79 -3.05867 -0.00000 0.00000 -0.00000 -0.00000 -3.05867 D80 0.08220 -0.00000 0.00000 -0.00000 -0.00000 0.08220 D81 0.09580 -0.00000 0.00000 -0.00000 -0.00000 0.09580 D82 -3.04651 -0.00000 0.00000 -0.00000 -0.00000 -3.04651 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 0.00000 0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 0.00000 0.00000 -0.00000 -0.00000 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 -0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.671186D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184434 5.341901 7.723888 2 9 0 -0.328879 7.423296 1.449473 3 9 0 2.957713 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038505 5 1 0 1.768680 5.754291 5.013082 6 7 0 5.161029 6.085108 1.612894 7 7 0 4.922068 8.146531 2.519087 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948276 11 6 0 5.165706 7.432956 1.435017 12 6 0 4.891460 5.970685 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018441 8.108159 4.122804 16 6 0 1.206824 7.407817 3.224552 17 6 0 0.446489 8.112700 2.301815 18 6 0 0.412212 9.511248 2.296262 19 6 0 1.251838 10.166430 3.164305 20 6 0 2.058523 9.501076 4.040547 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742511 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090038 6.428871 12.153199 27 6 0 0.738499 6.903637 13.406872 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730469 9.168734 12.535511 30 6 0 1.081599 8.683770 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903627 0.480964 33 1 0 4.789285 5.054067 3.461047 34 1 0 1.200432 6.325466 3.177421 35 1 0 -0.315451 10.020246 1.666423 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573567 4.608205 9.957102 38 1 0 1.234935 5.361445 12.023380 39 1 0 0.606503 6.217300 14.236246 40 1 0 0.589276 10.232912 12.691111 41 1 0 1.219039 9.363425 10.452489 42 1 0 4.679703 8.586974 4.956608 43 1 0 5.002338 6.920857 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653012 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267076 5.494613 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006826 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347240 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397479 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843061 8.448977 7.315931 7.203949 27 C 6.068448 12.016187 9.458718 8.654644 8.534517 28 C 6.772422 12.217503 9.308615 9.142594 9.036829 29 C 6.317467 11.272490 8.099625 8.405829 8.326058 30 C 5.007302 10.016776 6.901886 7.021647 6.957270 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313102 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602737 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703699 5.219985 5.078870 38 H 4.403131 10.885966 8.837958 7.163294 7.041554 39 H 6.757737 12.877537 10.486782 9.441646 9.307620 40 H 7.151212 11.623743 8.226443 9.034674 8.966670 41 H 4.954786 9.338868 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956991 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550522 6.622341 13.698511 18 C 5.895481 4.717086 5.055089 6.863035 13.665910 19 C 5.860533 4.238736 4.602385 6.137009 12.893872 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304388 10.509564 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730147 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183685 10.906107 10.122137 4.213287 3.512867 30 C 10.814993 9.586285 8.772264 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029080 34 H 4.265190 4.195265 3.663706 5.786938 13.148943 35 H 6.743888 5.627562 6.072824 7.771355 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149714 10.568029 9.436548 4.079267 5.631481 39 H 13.420515 12.634788 11.587295 5.824593 3.487690 40 H 12.681960 11.251496 10.573834 4.850748 3.494647 41 H 10.218860 8.839238 8.130337 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775198 11.337680 9.367555 8.561609 9.448971 28 C 13.041184 11.779342 9.628752 8.842432 9.595702 29 C 12.079124 10.973285 8.709075 7.932568 8.576557 30 C 10.737161 9.603434 7.369314 6.559748 7.247109 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482837 9.849083 8.174778 7.354095 8.401036 39 H 13.643153 12.122942 10.248012 9.452070 10.385116 40 H 12.469287 11.513915 9.161649 8.423485 8.942761 41 H 10.030838 9.058688 6.733110 5.941762 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982912 10.014949 10.349865 9.736311 8.728776 27 C 10.205546 11.174498 11.417170 10.761948 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487976 10.291957 10.249919 9.438577 8.604568 30 C 8.162776 9.024706 9.052538 8.257689 7.356573 31 C 11.795880 12.615277 12.624554 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898167 2.685099 37 H 7.300654 8.494422 9.169354 8.782908 7.692918 38 H 9.033703 10.134094 10.607288 10.078263 9.029975 39 H 11.092120 12.085065 12.387537 11.772849 10.809432 40 H 9.898397 10.604393 10.421375 9.550050 8.804915 41 H 7.487832 8.282188 8.197370 7.332362 6.468128 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105727 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689840 34 H 3.878484 4.604066 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855481 2.719775 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908826 6.128624 5.933264 7.124245 43 H 2.775241 3.500331 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515989 13.763680 13.980689 12.974849 11.647484 33 H 9.546100 10.897212 11.455163 10.758735 9.388919 34 H 8.977053 10.256186 10.628417 9.791777 8.445413 35 H 11.173444 12.192711 12.096095 10.952447 9.811954 36 H 6.257394 7.325875 7.312099 6.215274 4.918276 37 H 2.893348 4.226968 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326706 9.474898 9.586128 8.565901 7.281285 43 H 7.730585 8.979885 9.340418 8.529129 7.205099 31 32 33 34 35 31 C 0.000000 32 H 15.339017 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817953 0.000000 35 H 13.299275 6.172360 7.344518 4.269943 0.000000 36 H 8.627975 6.802857 5.447695 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003735 10.079382 38 H 4.580430 12.518290 9.275852 8.898400 11.461879 39 H 2.671523 14.650898 11.616957 11.075291 13.164834 40 H 2.675272 13.314453 11.386598 10.303007 11.063792 41 H 4.599810 10.895470 8.955305 7.883918 8.943211 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615631 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535659 6.330953 4.959227 4.302660 0.000000 41 H 4.103690 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497631 10.407593 8.902991 43 H 3.324281 6.077521 7.689559 9.801686 9.060988 41 42 43 41 H 0.000000 42 H 6.540931 0.000000 43 H 6.690926 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210959956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2156 1855. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2535 1385. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000000037 -0.000000119 2 9 -0.000000645 -0.000000047 0.000000345 3 9 -0.000000479 0.000000139 -0.000000028 4 8 -0.000000067 0.000000118 -0.000000119 5 1 -0.000000076 0.000000011 0.000000003 6 7 -0.000000526 0.000000438 -0.000000431 7 7 -0.000000603 0.000000366 -0.000000331 8 7 -0.000000386 0.000000357 -0.000000332 9 7 0.000000226 0.000000003 0.000000024 10 7 0.000000957 -0.000000473 0.000000325 11 6 -0.000000674 0.000000454 -0.000000376 12 6 -0.000000338 0.000000382 -0.000000375 13 6 -0.000000260 0.000000259 -0.000000298 14 6 -0.000000164 0.000000131 -0.000000154 15 6 -0.000000445 0.000000074 -0.000000009 16 6 -0.000000463 0.000000040 0.000000096 17 6 -0.000000583 0.000000022 0.000000250 18 6 -0.000000702 0.000000047 0.000000349 19 6 -0.000000752 -0.000000263 0.000000129 20 6 -0.000000620 0.000000155 0.000000019 21 6 -0.000000051 0.000000061 -0.000000099 22 6 0.000000120 -0.000000041 -0.000000006 23 6 0.000000491 -0.000000141 0.000000024 24 6 0.000000424 -0.000000161 0.000000078 25 6 0.000000548 -0.000000198 0.000000115 26 6 0.000000802 -0.000000250 0.000000158 27 6 0.000000915 -0.000000270 0.000000183 28 6 0.000000766 -0.000000349 0.000000227 29 6 0.000000489 -0.000000318 0.000000251 30 6 0.000000389 -0.000000202 0.000000167 31 6 0.000000906 -0.000000426 0.000000238 32 1 -0.000000834 0.000000482 -0.000000386 33 1 -0.000000188 0.000000339 -0.000000394 34 1 -0.000000343 0.000000023 0.000000090 35 1 -0.000000858 -0.000000118 0.000000410 36 1 -0.000000162 0.000000077 -0.000000005 37 1 0.000000651 -0.000000182 0.000000015 38 1 0.000000885 -0.000000252 0.000000053 39 1 0.000001073 -0.000000352 0.000000156 40 1 0.000000440 -0.000000316 0.000000259 41 1 0.000000248 -0.000000182 0.000000142 42 1 -0.000000334 0.000000301 -0.000000279 43 1 -0.000000107 0.000000303 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001073 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000056 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 Trust test= 0.00D+00 RLast= 4.96D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -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 -1 0 0 Eigenvalues --- 0.00092 0.00322 0.00461 0.00492 0.00872 Eigenvalues --- 0.01229 0.01512 0.01534 0.01697 0.01787 Eigenvalues --- 0.01823 0.01896 0.01969 0.02020 0.02062 Eigenvalues --- 0.02063 0.02080 0.02127 0.02133 0.02167 Eigenvalues --- 0.02171 0.02181 0.02201 0.02208 0.02289 Eigenvalues --- 0.02299 0.02372 0.02434 0.02480 0.02506 Eigenvalues --- 0.02575 0.03599 0.04631 0.04889 0.05320 Eigenvalues --- 0.05510 0.06167 0.06369 0.07266 0.07473 Eigenvalues --- 0.07901 0.08172 0.09471 0.12628 0.12917 Eigenvalues --- 0.15554 0.15646 0.15797 0.15958 0.15983 Eigenvalues --- 0.15998 0.16004 0.16009 0.16026 0.16115 Eigenvalues --- 0.16249 0.16772 0.19112 0.20687 0.22038 Eigenvalues --- 0.22712 0.22930 0.23249 0.23336 0.23660 Eigenvalues --- 0.23874 0.24460 0.24641 0.24861 0.24909 Eigenvalues --- 0.25061 0.25215 0.25494 0.25839 0.26076 Eigenvalues --- 0.27056 0.28487 0.31906 0.33464 0.34020 Eigenvalues --- 0.34362 0.34629 0.34964 0.35225 0.35323 Eigenvalues --- 0.35358 0.35376 0.35458 0.35553 0.35720 Eigenvalues --- 0.35878 0.35946 0.36343 0.36649 0.39464 Eigenvalues --- 0.40122 0.40584 0.40982 0.41831 0.42379 Eigenvalues --- 0.43141 0.43699 0.44572 0.45353 0.45549 Eigenvalues --- 0.46089 0.46496 0.46666 0.46933 0.48988 Eigenvalues --- 0.49240 0.50733 0.51543 0.52149 0.52250 Eigenvalues --- 0.52943 0.53784 0.54425 0.56116 0.56657 Eigenvalues --- 0.60015 0.65934 1.26302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.52776149D-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: 0.00502 0.99498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 -0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 -0.00000 0.00000 3.20476 R3 2.53742 -0.00000 -0.00000 0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 -0.00000 0.00000 2.57557 R5 1.82655 0.00000 -0.00000 0.00000 -0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 0.00000 0.00000 2.66573 R7 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R10 2.49541 -0.00000 -0.00000 0.00000 -0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 -0.00000 0.00000 -0.00000 2.72177 R13 2.52991 0.00000 -0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 -0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 -0.00000 0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 0.00000 -0.00000 2.92550 R19 2.05659 0.00000 -0.00000 0.00000 -0.00000 2.05659 R20 2.06623 0.00000 -0.00000 0.00000 -0.00000 2.06623 R21 2.96751 0.00000 -0.00000 0.00000 -0.00000 2.96751 R22 2.78908 0.00000 -0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 -0.00000 0.00000 0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 -0.00000 0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 -0.00000 0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R28 2.59639 -0.00000 -0.00000 0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 -0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 -0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R39 2.05037 0.00000 0.00000 -0.00000 0.00000 2.05037 R40 2.64877 -0.00000 -0.00000 0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 -0.00000 0.00000 0.00000 2.64919 R43 2.70265 -0.00000 -0.00000 0.00000 -0.00000 2.70265 R44 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 -0.00000 0.00000 0.00000 1.78678 A4 1.78407 0.00000 0.00000 -0.00000 0.00000 1.78407 A5 1.91498 -0.00000 -0.00000 0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 -0.00000 0.00000 2.10872 A7 2.25887 -0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 -0.00000 0.00000 -0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 -0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21514 -0.00000 -0.00000 0.00000 0.00000 2.21514 A14 2.14184 0.00000 -0.00000 0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 -0.00000 0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 -0.00000 0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 0.00000 1.91829 A19 1.88099 0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 -0.00000 0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 -0.00000 0.00000 -0.00000 1.83703 A22 1.94608 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.07856 D59 -3.13906 0.00000 -0.00000 0.00000 -0.00000 -3.13906 D60 -0.06450 0.00000 -0.00000 0.00000 -0.00000 -0.06450 D61 0.07407 0.00000 0.00000 -0.00000 -0.00000 0.07407 D62 -3.13456 0.00000 -0.00000 0.00000 -0.00000 -3.13456 D63 -3.11214 -0.00000 0.00000 -0.00000 0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 -0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 -0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 -0.00000 0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 -0.00000 0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 -0.00000 0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 -0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 -0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 -0.00000 0.00000 0.00877 D76 3.13808 -0.00000 -0.00000 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-0.00623 D95 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D98 -0.00269 -0.00000 -0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 -0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.085542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449472 3 9 0 2.957713 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038505 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161029 6.085107 1.612894 7 7 0 4.922068 8.146530 2.519087 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948276 11 6 0 5.165706 7.432955 1.435017 12 6 0 4.891459 5.970684 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206824 7.407818 3.224552 17 6 0 0.446489 8.112701 2.301815 18 6 0 0.412213 9.511249 2.296262 19 6 0 1.251839 10.166431 3.164305 20 6 0 2.058523 9.501077 4.040547 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730466 9.168734 12.535511 30 6 0 1.081596 8.683769 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903626 0.480964 33 1 0 4.789284 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315450 10.020248 1.666423 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234940 5.361445 12.023381 39 1 0 0.606508 6.217300 14.236247 40 1 0 0.589272 10.232912 12.691110 41 1 0 1.219034 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653012 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267076 5.494613 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006826 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347240 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397480 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843062 8.448977 7.315931 7.203949 27 C 6.068448 12.016188 9.458718 8.654644 8.534517 28 C 6.772422 12.217503 9.308615 9.142594 9.036829 29 C 6.317466 11.272489 8.099625 8.405829 8.326057 30 C 5.007302 10.016775 6.901886 7.021647 6.957269 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602737 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004694 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703699 5.219985 5.078870 38 H 4.403131 10.885968 8.837958 7.163294 7.041555 39 H 6.757737 12.877538 10.486782 9.441646 9.307620 40 H 7.151212 11.623741 8.226443 9.034674 8.966669 41 H 4.954786 9.338866 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125581 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956991 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550522 6.622341 13.698511 18 C 5.895481 4.717086 5.055089 6.863035 13.665910 19 C 5.860533 4.238736 4.602385 6.137009 12.893872 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483668 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304387 10.509563 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730146 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122137 4.213287 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029080 34 H 4.265190 4.195265 3.663706 5.786938 13.148943 35 H 6.743888 5.627562 6.072824 7.771355 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149713 10.568028 9.436547 4.079267 5.631481 39 H 13.420514 12.634787 11.587295 5.824592 3.487690 40 H 12.681961 11.251497 10.573835 4.850748 3.494647 41 H 10.218861 8.839239 8.130338 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795627 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846071 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165822 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628752 8.842432 9.595703 29 C 12.079124 10.973285 8.709075 7.932568 8.576557 30 C 10.737161 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482836 9.849082 8.174777 7.354095 8.401037 39 H 13.643152 12.122942 10.248011 9.452070 10.385116 40 H 12.469288 11.513915 9.161650 8.423485 8.942761 41 H 10.030838 9.058689 6.733112 5.941762 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759639 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636254 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982912 10.014950 10.349866 9.736311 8.728776 27 C 10.205546 11.174498 11.417171 10.761949 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487976 10.291957 10.249918 9.438576 8.604568 30 C 8.162775 9.024705 9.052538 8.257689 7.356573 31 C 11.795880 12.615277 12.624554 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300655 8.494422 9.169354 8.782908 7.692919 38 H 9.033704 10.134096 10.607289 10.078264 9.029976 39 H 11.092121 12.085066 12.387538 11.772850 10.809433 40 H 9.898396 10.604392 10.421373 9.550049 8.804914 41 H 7.487830 8.282186 8.197368 7.332361 6.468128 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694673 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471915 0.000000 26 C 6.033861 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648709 7.244078 8.689840 34 H 3.878484 4.604066 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220104 4.855481 2.719775 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128624 5.933264 7.124245 43 H 2.775241 3.500330 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974849 11.647484 33 H 9.546099 10.897211 11.455163 10.758735 9.388919 34 H 8.977053 10.256186 10.628417 9.791776 8.445413 35 H 11.173445 12.192712 12.096095 10.952446 9.811954 36 H 6.257394 7.325874 7.312099 6.215274 4.918277 37 H 2.893348 4.226968 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586128 8.565902 7.281286 43 H 7.730584 8.979885 9.340418 8.529129 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817953 0.000000 35 H 13.299275 6.172360 7.344518 4.269943 0.000000 36 H 8.627975 6.802857 5.447695 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003735 10.079382 38 H 4.580430 12.518289 9.275851 8.898401 11.461881 39 H 2.671523 14.650897 11.616956 11.075292 13.164835 40 H 2.675272 13.314454 11.386598 10.303006 11.063791 41 H 4.599810 10.895471 8.955306 7.883916 8.943209 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775492 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105183 8.497629 10.407592 8.902992 43 H 3.324282 6.077521 7.689557 9.801685 9.060990 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210942894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1790 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2512 1716. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 -0.000000027 -0.000000069 2 9 -0.000000654 -0.000000073 0.000000318 3 9 -0.000000486 0.000000151 -0.000000011 4 8 -0.000000073 0.000000113 -0.000000115 5 1 -0.000000066 0.000000013 -0.000000003 6 7 -0.000000517 0.000000437 -0.000000422 7 7 -0.000000600 0.000000379 -0.000000329 8 7 -0.000000394 0.000000349 -0.000000329 9 7 0.000000216 -0.000000069 0.000000035 10 7 0.000000977 -0.000000475 0.000000319 11 6 -0.000000667 0.000000443 -0.000000377 12 6 -0.000000344 0.000000377 -0.000000384 13 6 -0.000000258 0.000000268 -0.000000287 14 6 -0.000000188 0.000000127 -0.000000116 15 6 -0.000000410 0.000000042 0.000000025 16 6 -0.000000447 0.000000029 0.000000105 17 6 -0.000000610 -0.000000015 0.000000240 18 6 -0.000000751 -0.000000045 0.000000283 19 6 -0.000000735 -0.000000006 0.000000157 20 6 -0.000000563 0.000000063 0.000000057 21 6 -0.000000073 0.000000049 -0.000000055 22 6 0.000000130 -0.000000014 -0.000000012 23 6 0.000000503 -0.000000118 -0.000000003 24 6 0.000000427 -0.000000131 0.000000041 25 6 0.000000545 -0.000000207 0.000000111 26 6 0.000000762 -0.000000246 0.000000111 27 6 0.000000877 -0.000000314 0.000000158 28 6 0.000000772 -0.000000352 0.000000212 29 6 0.000000547 -0.000000296 0.000000229 30 6 0.000000438 -0.000000224 0.000000167 31 6 0.000000881 -0.000000409 0.000000287 32 1 -0.000000831 0.000000485 -0.000000389 33 1 -0.000000189 0.000000344 -0.000000396 34 1 -0.000000343 0.000000018 0.000000087 35 1 -0.000000876 -0.000000093 0.000000386 36 1 -0.000000164 0.000000055 -0.000000014 37 1 0.000000662 -0.000000148 -0.000000008 38 1 0.000000849 -0.000000235 0.000000053 39 1 0.000001043 -0.000000353 0.000000155 40 1 0.000000468 -0.000000312 0.000000272 41 1 0.000000273 -0.000000187 0.000000165 42 1 -0.000000337 0.000000298 -0.000000284 43 1 -0.000000110 0.000000309 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 RMS 0.000000380 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 0.000000006 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= 3.18D-12 DEPred=-2.09D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 4.68D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00075 0.00318 0.00448 0.00489 0.00894 Eigenvalues --- 0.01239 0.01508 0.01534 0.01705 0.01786 Eigenvalues --- 0.01823 0.01876 0.01999 0.02027 0.02044 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02261 Eigenvalues --- 0.02290 0.02303 0.02438 0.02481 0.02506 Eigenvalues --- 0.02576 0.03579 0.04643 0.04887 0.05352 Eigenvalues --- 0.05510 0.06169 0.06381 0.07297 0.07498 Eigenvalues --- 0.07916 0.08175 0.09494 0.12680 0.12985 Eigenvalues --- 0.15548 0.15647 0.15849 0.15966 0.15983 Eigenvalues --- 0.15995 0.16004 0.16008 0.16027 0.16116 Eigenvalues --- 0.16248 0.16686 0.19141 0.20721 0.22041 Eigenvalues --- 0.22682 0.22952 0.23295 0.23375 0.23667 Eigenvalues --- 0.23883 0.24454 0.24690 0.24872 0.24928 Eigenvalues --- 0.25059 0.25204 0.25506 0.25840 0.26076 Eigenvalues --- 0.27154 0.28477 0.31885 0.33492 0.34100 Eigenvalues --- 0.34377 0.34605 0.34963 0.35221 0.35326 Eigenvalues --- 0.35360 0.35382 0.35460 0.35553 0.35718 Eigenvalues --- 0.35883 0.35959 0.36448 0.36617 0.39558 Eigenvalues --- 0.40161 0.40713 0.41017 0.41830 0.42379 Eigenvalues --- 0.43158 0.43700 0.44653 0.45394 0.45565 Eigenvalues --- 0.46093 0.46528 0.46703 0.46941 0.48943 Eigenvalues --- 0.49414 0.50702 0.51558 0.52142 0.52214 Eigenvalues --- 0.53034 0.53838 0.54431 0.56125 0.56667 Eigenvalues --- 0.60056 0.66179 1.26303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.76790646D-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= 7.52212561D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 0.00000 0.00000 0.00000 0.00000 2.57557 R5 1.82655 0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 0.00000 0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 -0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04149 R18 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 0.00000 0.00000 0.00000 0.00000 2.63791 R25 2.62285 -0.00000 0.00000 -0.00000 -0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 0.00000 0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 0.00000 0.00000 2.70265 R44 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 0.00000 0.00000 0.00000 1.78407 A5 1.91498 -0.00000 0.00000 -0.00000 -0.00000 1.91498 A6 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 0.00000 0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 -0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96482 -0.00000 0.00000 -0.00000 -0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A18 1.91829 0.00000 0.00000 0.00000 0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 -0.00000 1.94608 A23 1.95611 0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A25 1.94919 0.00000 0.00000 0.00000 0.00000 1.94919 A26 1.84830 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 -0.00000 0.00000 -0.00000 -0.00000 1.96436 A47 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 -0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 -0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 0.00000 0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 -0.00000 0.00000 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0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08265 D28 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 -0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 -0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 -0.00000 0.00000 -0.00000 -0.00000 -0.05605 D40 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D41 1.98104 -0.00000 0.00000 -0.00000 -0.00000 1.98104 D42 -1.09780 -0.00000 0.00000 -0.00000 -0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 -0.00000 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-3.11214 0.00000 0.00000 0.00000 0.00000 -3.11214 D64 0.10309 -0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 0.00000 0.00000 0.00000 0.00000 0.09730 D66 -2.97065 0.00000 0.00000 0.00000 0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 0.00000 -0.00000 -0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05867 0.00000 0.00000 0.00000 0.00000 -3.05867 D80 0.08220 0.00000 0.00000 0.00000 0.00000 0.08221 D81 0.09580 0.00000 0.00000 0.00000 0.00000 0.09581 D82 -3.04651 0.00000 0.00000 0.00000 0.00000 -3.04651 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.01073 -0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 -0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 0.00000 0.00000 -0.00000 -0.00000 3.13264 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D98 -0.00269 0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.677764D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423298 1.449472 3 9 0 2.957715 10.173409 4.813210 4 8 0 2.719059 5.928616 5.038504 5 1 0 1.768679 5.754292 5.013082 6 7 0 5.161029 6.085106 1.612894 7 7 0 4.922068 8.146529 2.519087 8 7 0 4.749611 7.189714 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948276 11 6 0 5.165706 7.432954 1.435017 12 6 0 4.891459 5.970683 2.898519 13 6 0 4.419330 7.539637 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206825 7.407818 3.224552 17 6 0 0.446490 8.112702 2.301815 18 6 0 0.412213 9.511250 2.296262 19 6 0 1.251840 10.166432 3.164305 20 6 0 2.058524 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090044 6.428871 12.153200 27 6 0 0.738504 6.903637 13.406874 28 6 0 0.555680 8.279163 13.604818 29 6 0 0.730463 9.168733 12.535510 30 6 0 1.081593 8.683769 11.286013 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903625 0.480964 33 1 0 4.789284 5.054065 3.461047 34 1 0 1.200432 6.325468 3.177420 35 1 0 -0.315449 10.020249 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573565 4.608205 9.957102 38 1 0 1.234946 5.361446 12.023382 39 1 0 0.606514 6.217301 14.236249 40 1 0 0.589266 10.232911 12.691109 41 1 0 1.219028 9.363424 10.452487 42 1 0 4.679704 8.586973 4.956608 43 1 0 5.002338 6.920855 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653012 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637745 4.768174 4.205248 4.224028 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267075 5.494612 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499734 17 C 6.332192 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397480 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904036 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843063 8.448977 7.315931 7.203950 27 C 6.068448 12.016189 9.458718 8.654644 8.534518 28 C 6.772422 12.217503 9.308615 9.142594 9.036829 29 C 6.317466 11.272488 8.099625 8.405829 8.326057 30 C 5.007302 10.016773 6.901886 7.021647 6.957269 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602738 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004695 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376028 3.632150 37 H 2.428727 9.160994 7.703700 5.219985 5.078870 38 H 4.403131 10.885970 8.837958 7.163295 7.041556 39 H 6.757737 12.877540 10.486782 9.441647 9.307621 40 H 7.151212 11.623739 8.226444 9.034674 8.966668 41 H 4.954786 9.338864 5.956555 6.584771 6.550960 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550522 6.622341 13.698511 18 C 5.895481 4.717086 5.055089 6.863035 13.665910 19 C 5.860533 4.238736 4.602385 6.137009 12.893872 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483668 7.993102 6.833121 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304387 10.509563 9.463869 3.719525 4.832095 27 C 12.622467 11.729915 10.730146 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906108 10.122138 4.213288 3.512867 30 C 10.814994 9.586286 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029080 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627562 6.072824 7.771355 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149712 10.568027 9.436546 4.079267 5.631481 39 H 13.420513 12.634786 11.587294 5.824592 3.487690 40 H 12.681962 11.251498 10.573836 4.850749 3.494646 41 H 10.218862 8.839241 8.130339 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510806 10.015479 8.133152 7.304278 8.256464 27 C 12.775197 11.337679 9.367553 8.561609 9.448972 28 C 13.041184 11.779342 9.628753 8.842432 9.595703 29 C 12.079125 10.973286 8.709076 7.932569 8.576557 30 C 10.737162 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482835 9.849080 8.174776 7.354095 8.401037 39 H 13.643152 12.122941 10.248010 9.452070 10.385117 40 H 12.469289 11.513917 9.161651 8.423485 8.942760 41 H 10.030840 9.058690 6.733113 5.941763 6.502279 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635355 8.231591 7.773586 6.665358 24 C 6.550288 7.636254 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982913 10.014951 10.349867 9.736312 8.728776 27 C 10.205547 11.174499 11.417171 10.761949 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487975 10.291956 10.249917 9.438576 8.604567 30 C 8.162774 9.024704 9.052536 8.257688 7.356572 31 C 11.795880 12.615277 12.624554 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354681 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863686 3.898166 2.685099 37 H 7.300655 8.494423 9.169354 8.782909 7.692919 38 H 9.033706 10.134098 10.607291 10.078265 9.029976 39 H 11.092122 12.085068 12.387540 11.772851 10.809433 40 H 9.898395 10.604390 10.421371 9.550048 8.804914 41 H 7.487829 8.282184 8.197366 7.332359 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033861 4.737233 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220514 4.270453 2.798770 29 C 6.471048 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160693 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625636 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648709 7.244078 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940480 38 H 6.220103 4.855481 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185119 5.912608 4.627199 3.407022 41 H 4.468341 3.764026 4.059999 2.665938 2.147173 42 H 2.705602 3.908826 6.128624 5.933264 7.124245 43 H 2.775241 3.500330 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974850 11.647485 33 H 9.546098 10.897211 11.455163 10.758736 9.388920 34 H 8.977054 10.256187 10.628418 9.791776 8.445412 35 H 11.173446 12.192713 12.096095 10.952445 9.811952 36 H 6.257394 7.325874 7.312099 6.215275 4.918277 37 H 2.893349 4.226969 5.274264 5.306357 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326704 9.474896 9.586129 8.565903 7.281287 43 H 7.730583 8.979884 9.340418 8.529131 7.205101 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202389 3.817953 0.000000 35 H 13.299275 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003735 10.079382 38 H 4.580430 12.518288 9.275849 8.898403 11.461883 39 H 2.671523 14.650896 11.616955 11.075293 13.164837 40 H 2.675272 13.314455 11.386599 10.303005 11.063789 41 H 4.599810 10.895472 8.955307 7.883915 8.943207 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225208 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497628 10.407591 8.902994 43 H 3.324282 6.077521 7.689555 9.801683 9.060992 41 42 43 41 H 0.000000 42 H 6.540935 0.000000 43 H 6.690930 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210861279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2916 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1952. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1717 222. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 1 cycles NFock= 1 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 0.000000317 -0.000000007 -0.000000055 2 9 -0.000000680 -0.000000105 0.000000288 3 9 -0.000000528 0.000000127 -0.000000031 4 8 -0.000000080 0.000000105 -0.000000116 5 1 -0.000000052 0.000000017 -0.000000004 6 7 -0.000000509 0.000000433 -0.000000411 7 7 -0.000000606 0.000000395 -0.000000322 8 7 -0.000000390 0.000000343 -0.000000342 9 7 0.000000220 -0.000000107 0.000000022 10 7 0.000000980 -0.000000465 0.000000335 11 6 -0.000000671 0.000000436 -0.000000376 12 6 -0.000000346 0.000000366 -0.000000386 13 6 -0.000000252 0.000000287 -0.000000273 14 6 -0.000000213 0.000000112 -0.000000069 15 6 -0.000000375 0.000000081 0.000000044 16 6 -0.000000424 -0.000000007 0.000000135 17 6 -0.000000648 -0.000000060 0.000000215 18 6 -0.000000782 -0.000000054 0.000000242 19 6 -0.000000686 0.000000121 0.000000221 20 6 -0.000000502 0.000000037 0.000000082 21 6 -0.000000093 0.000000050 -0.000000009 22 6 0.000000142 0.000000003 -0.000000037 23 6 0.000000513 -0.000000108 -0.000000016 24 6 0.000000418 -0.000000113 0.000000036 25 6 0.000000542 -0.000000199 0.000000103 26 6 0.000000704 -0.000000257 0.000000082 27 6 0.000000809 -0.000000315 0.000000147 28 6 0.000000764 -0.000000327 0.000000234 29 6 0.000000615 -0.000000299 0.000000245 30 6 0.000000501 -0.000000222 0.000000186 31 6 0.000000890 -0.000000433 0.000000237 32 1 -0.000000831 0.000000488 -0.000000390 33 1 -0.000000186 0.000000352 -0.000000403 34 1 -0.000000345 0.000000010 0.000000082 35 1 -0.000000898 -0.000000078 0.000000363 36 1 -0.000000165 0.000000026 -0.000000020 37 1 0.000000668 -0.000000134 -0.000000014 38 1 0.000000810 -0.000000233 0.000000044 39 1 0.000001008 -0.000000357 0.000000142 40 1 0.000000507 -0.000000319 0.000000277 41 1 0.000000308 -0.000000192 0.000000183 42 1 -0.000000344 0.000000285 -0.000000289 43 1 -0.000000113 0.000000315 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001008 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000063 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= 6.36D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00036 0.00367 0.00491 0.00544 0.00886 Eigenvalues --- 0.01238 0.01499 0.01536 0.01702 0.01787 Eigenvalues --- 0.01823 0.01855 0.01981 0.02020 0.02042 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02159 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02223 Eigenvalues --- 0.02293 0.02304 0.02451 0.02483 0.02506 Eigenvalues --- 0.02570 0.03581 0.04669 0.04894 0.05414 Eigenvalues --- 0.05520 0.06265 0.06377 0.07325 0.07577 Eigenvalues --- 0.07959 0.08172 0.09489 0.12664 0.13044 Eigenvalues --- 0.15583 0.15664 0.15821 0.15968 0.15984 Eigenvalues --- 0.15999 0.16004 0.16009 0.16029 0.16113 Eigenvalues --- 0.16260 0.16712 0.19256 0.20881 0.22042 Eigenvalues --- 0.22691 0.22946 0.23279 0.23448 0.23675 Eigenvalues --- 0.23877 0.24463 0.24712 0.24891 0.24919 Eigenvalues --- 0.25059 0.25207 0.25514 0.25840 0.26120 Eigenvalues --- 0.27128 0.28537 0.31898 0.33521 0.34103 Eigenvalues --- 0.34396 0.34615 0.34959 0.35229 0.35327 Eigenvalues --- 0.35360 0.35387 0.35462 0.35555 0.35719 Eigenvalues --- 0.35883 0.35974 0.36561 0.36617 0.39518 Eigenvalues --- 0.40355 0.40748 0.41007 0.41829 0.42380 Eigenvalues --- 0.43271 0.43712 0.44606 0.45379 0.45548 Eigenvalues --- 0.46106 0.46555 0.46703 0.47006 0.48916 Eigenvalues --- 0.49540 0.50709 0.51550 0.52154 0.52413 Eigenvalues --- 0.53255 0.53832 0.54446 0.56170 0.56694 Eigenvalues --- 0.60047 0.66083 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.23502389D-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: 0.00977 0.99023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 -0.00000 0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 -0.00000 0.00000 -0.00000 3.20476 R3 2.53742 0.00000 0.00000 -0.00000 0.00000 2.53742 R4 2.57557 -0.00000 -0.00000 0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 -0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 -0.00000 -0.00000 -0.00000 2.56916 R8 2.49171 0.00000 -0.00000 0.00000 0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 0.00000 2.49541 R11 2.54939 -0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 0.00000 2.72177 R13 2.52991 -0.00000 -0.00000 0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 -0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 -0.00000 -0.00000 2.19675 R16 2.04367 0.00000 0.00000 -0.00000 0.00000 2.04367 R17 2.04149 -0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92550 0.00000 0.00000 -0.00000 0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 0.00000 0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 0.00000 0.00000 2.06623 R21 2.96751 -0.00000 0.00000 -0.00000 0.00000 2.96751 R22 2.78908 -0.00000 -0.00000 0.00000 0.00000 2.78908 R23 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 -0.00000 0.00000 -0.00000 2.63791 R25 2.62285 0.00000 0.00000 -0.00000 0.00000 2.62285 R26 2.04732 0.00000 0.00000 -0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 0.00000 0.00000 -0.00000 0.00000 2.59639 R29 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R30 2.57810 0.00000 0.00000 0.00000 0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 0.00000 0.00000 2.61940 R32 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 -0.00000 0.00000 0.00000 2.63967 R34 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 -0.00000 0.00000 0.00000 2.78152 R36 2.64866 -0.00000 -0.00000 0.00000 0.00000 2.64866 R37 2.64946 -0.00000 -0.00000 0.00000 0.00000 2.64946 R38 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R39 2.05037 -0.00000 -0.00000 0.00000 -0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 -0.00000 0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 R46 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 -0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 -0.00000 0.00000 0.00000 1.89722 A3 1.78678 0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 0.00000 -0.00000 0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 -0.00000 0.00000 1.91498 A6 2.10872 -0.00000 -0.00000 0.00000 -0.00000 2.10872 A7 2.25887 0.00000 -0.00000 0.00000 0.00000 2.25887 A8 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A9 2.01273 -0.00000 0.00000 -0.00000 0.00000 2.01273 A10 2.15019 0.00000 0.00000 -0.00000 0.00000 2.15019 A11 2.12025 -0.00000 -0.00000 0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21514 0.00000 -0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96482 0.00000 0.00000 -0.00000 0.00000 1.96482 A16 1.87598 -0.00000 -0.00000 0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 0.00000 -0.00000 0.00000 1.91021 A18 1.91829 -0.00000 -0.00000 0.00000 -0.00000 1.91829 A19 1.88099 0.00000 0.00000 -0.00000 0.00000 1.88099 A20 1.91344 0.00000 0.00000 -0.00000 0.00000 1.91344 A21 1.83703 0.00000 0.00000 -0.00000 0.00000 1.83703 A22 1.94608 -0.00000 0.00000 -0.00000 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0.00000 -3.13488 D41 1.98104 0.00000 0.00000 -0.00000 0.00000 1.98104 D42 -1.09780 0.00000 0.00000 -0.00000 0.00000 -1.09780 D43 -2.18811 -0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 -0.00000 0.00000 -0.00000 -0.00000 1.01624 D45 0.10893 -0.00000 -0.00000 -0.00000 -0.00000 0.10893 D46 -3.01886 -0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D47 -1.94750 -0.00000 -0.00000 -0.00000 -0.00000 -1.94750 D48 1.20789 -0.00000 -0.00000 -0.00000 -0.00000 1.20789 D49 2.23457 -0.00000 -0.00000 -0.00000 -0.00000 2.23457 D50 -0.89322 -0.00000 -0.00000 -0.00000 -0.00000 -0.89322 D51 -3.10488 -0.00000 -0.00000 0.00000 -0.00000 -3.10488 D52 -0.03761 -0.00000 -0.00000 0.00000 -0.00000 -0.03761 D53 -0.02426 -0.00000 0.00000 -0.00000 -0.00000 -0.02426 D54 3.04301 0.00000 -0.00000 -0.00000 -0.00000 3.04301 D55 0.06305 -0.00000 -0.00000 0.00000 -0.00000 0.06305 D56 -3.12500 0.00000 0.00000 -0.00000 -0.00000 -3.12500 D57 -3.01657 -0.00000 -0.00000 0.00000 -0.00000 -3.01657 D58 0.07856 0.00000 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0.00000 0.00000 3.13808 D77 -3.12176 -0.00000 -0.00000 0.00000 -0.00000 -3.12176 D78 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00754 D79 -3.05867 -0.00000 -0.00000 -0.00000 -0.00000 -3.05867 D80 0.08221 -0.00000 -0.00000 -0.00000 -0.00000 0.08220 D81 0.09581 -0.00000 -0.00000 -0.00000 -0.00000 0.09580 D82 -3.04651 -0.00000 -0.00000 -0.00000 -0.00000 -3.04651 D83 -3.13860 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 -0.00000 -0.00000 -0.00000 -0.00000 0.01073 D85 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D86 -3.13014 -0.00000 -0.00000 -0.00000 -0.00000 -3.13014 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00182 -0.00000 0.00000 -0.00000 0.00000 -0.00182 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13907 -0.00000 0.00000 -0.00000 0.00000 3.13907 D91 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 0.00000 0.00000 3.13264 D94 -0.00623 0.00000 0.00000 -0.00000 0.00000 -0.00623 D95 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D97 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D99 0.00164 0.00000 -0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 0.00000 -0.00000 0.00000 -0.00000 -3.14072 D101 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D102 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D103 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D104 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.624344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449473 3 9 0 2.957713 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038504 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161029 6.085107 1.612893 7 7 0 4.922068 8.146530 2.519087 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948276 11 6 0 5.165706 7.432955 1.435017 12 6 0 4.891459 5.970684 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206825 7.407818 3.224552 17 6 0 0.446489 8.112701 2.301815 18 6 0 0.412212 9.511249 2.296262 19 6 0 1.251839 10.166431 3.164305 20 6 0 2.058523 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730466 9.168734 12.535511 30 6 0 1.081596 8.683769 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903626 0.480964 33 1 0 4.789285 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315450 10.020248 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234940 5.361445 12.023381 39 1 0 0.606508 6.217300 14.236247 40 1 0 0.589272 10.232912 12.691110 41 1 0 1.219034 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653012 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267076 5.494612 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397480 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904037 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843062 8.448977 7.315931 7.203949 27 C 6.068448 12.016188 9.458718 8.654644 8.534517 28 C 6.772422 12.217503 9.308615 9.142594 9.036829 29 C 6.317467 11.272489 8.099625 8.405829 8.326057 30 C 5.007302 10.016775 6.901886 7.021647 6.957269 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602738 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004695 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703700 5.219985 5.078870 38 H 4.403131 10.885968 8.837958 7.163295 7.041555 39 H 6.757737 12.877538 10.486782 9.441647 9.307620 40 H 7.151212 11.623741 8.226443 9.034674 8.966669 41 H 4.954786 9.338866 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550522 6.622341 13.698511 18 C 5.895481 4.717086 5.055089 6.863035 13.665910 19 C 5.860533 4.238736 4.602385 6.137009 12.893872 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304387 10.509563 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730146 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122137 4.213288 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627562 6.072824 7.771354 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149713 10.568028 9.436547 4.079267 5.631481 39 H 13.420514 12.634787 11.587295 5.824593 3.487690 40 H 12.681961 11.251497 10.573835 4.850748 3.494646 41 H 10.218861 8.839239 8.130338 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628753 8.842432 9.595702 29 C 12.079124 10.973285 8.709075 7.932568 8.576557 30 C 10.737161 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482836 9.849082 8.174777 7.354095 8.401037 39 H 13.643153 12.122942 10.248012 9.452070 10.385116 40 H 12.469288 11.513916 9.161650 8.423485 8.942761 41 H 10.030839 9.058689 6.733112 5.941762 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982912 10.014949 10.349866 9.736311 8.728776 27 C 10.205547 11.174498 11.417170 10.761949 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487976 10.291956 10.249918 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257689 7.356572 31 C 11.795880 12.615277 12.624553 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300655 8.494422 9.169354 8.782908 7.692918 38 H 9.033704 10.134096 10.607289 10.078263 9.029976 39 H 11.092121 12.085066 12.387538 11.772850 10.809432 40 H 9.898396 10.604392 10.421373 9.550049 8.804914 41 H 7.487830 8.282186 8.197368 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855481 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124245 43 H 2.775241 3.500331 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974849 11.647484 33 H 9.546099 10.897211 11.455163 10.758735 9.388919 34 H 8.977053 10.256186 10.628417 9.791776 8.445413 35 H 11.173444 12.192712 12.096095 10.952446 9.811953 36 H 6.257394 7.325875 7.312099 6.215274 4.918277 37 H 2.893349 4.226969 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586129 8.565902 7.281286 43 H 7.730584 8.979885 9.340418 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202389 3.817953 0.000000 35 H 13.299275 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802857 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003735 10.079382 38 H 4.580430 12.518289 9.275851 8.898401 11.461881 39 H 2.671523 14.650897 11.616957 11.075292 13.164835 40 H 2.675272 13.314454 11.386598 10.303006 11.063791 41 H 4.599810 10.895471 8.955306 7.883917 8.943209 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497630 10.407593 8.902992 43 H 3.324282 6.077521 7.689558 9.801685 9.060990 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210895761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 4 cycles NFock= 4 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 0.000000315 -0.000000018 -0.000000065 2 9 -0.000000670 -0.000000090 0.000000298 3 9 -0.000000515 0.000000128 -0.000000030 4 8 -0.000000079 0.000000103 -0.000000117 5 1 -0.000000057 0.000000018 -0.000000003 6 7 -0.000000516 0.000000434 -0.000000412 7 7 -0.000000602 0.000000393 -0.000000328 8 7 -0.000000389 0.000000344 -0.000000337 9 7 0.000000222 -0.000000084 0.000000039 10 7 0.000000974 -0.000000469 0.000000333 11 6 -0.000000668 0.000000439 -0.000000376 12 6 -0.000000348 0.000000368 -0.000000388 13 6 -0.000000255 0.000000278 -0.000000280 14 6 -0.000000198 0.000000115 -0.000000097 15 6 -0.000000384 0.000000077 0.000000043 16 6 -0.000000440 -0.000000001 0.000000119 17 6 -0.000000637 -0.000000043 0.000000220 18 6 -0.000000761 -0.000000025 0.000000266 19 6 -0.000000699 0.000000026 0.000000203 20 6 -0.000000532 0.000000078 0.000000065 21 6 -0.000000082 0.000000052 -0.000000032 22 6 0.000000132 -0.000000013 -0.000000024 23 6 0.000000506 -0.000000104 -0.000000006 24 6 0.000000423 -0.000000130 0.000000043 25 6 0.000000546 -0.000000202 0.000000104 26 6 0.000000768 -0.000000250 0.000000091 27 6 0.000000877 -0.000000328 0.000000159 28 6 0.000000767 -0.000000337 0.000000222 29 6 0.000000550 -0.000000290 0.000000215 30 6 0.000000441 -0.000000232 0.000000165 31 6 0.000000883 -0.000000415 0.000000276 32 1 -0.000000831 0.000000486 -0.000000389 33 1 -0.000000188 0.000000350 -0.000000400 34 1 -0.000000345 0.000000010 0.000000084 35 1 -0.000000890 -0.000000086 0.000000373 36 1 -0.000000164 0.000000045 -0.000000016 37 1 0.000000664 -0.000000138 -0.000000013 38 1 0.000000853 -0.000000230 0.000000055 39 1 0.000001047 -0.000000355 0.000000158 40 1 0.000000464 -0.000000315 0.000000271 41 1 0.000000268 -0.000000192 0.000000169 42 1 -0.000000340 0.000000292 -0.000000286 43 1 -0.000000112 0.000000311 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000023 RMS 0.000000005 Search for a local minimum. Step number 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= -1.77D-11 DEPred=-3.62D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 6.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -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 -1 0 0 Eigenvalues --- 0.00049 0.00401 0.00427 0.00496 0.00819 Eigenvalues --- 0.01201 0.01494 0.01535 0.01693 0.01787 Eigenvalues --- 0.01805 0.01871 0.01903 0.02017 0.02054 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02168 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02289 Eigenvalues --- 0.02299 0.02300 0.02442 0.02481 0.02506 Eigenvalues --- 0.02562 0.03598 0.04653 0.04886 0.05362 Eigenvalues --- 0.05505 0.06129 0.06390 0.07299 0.07508 Eigenvalues --- 0.07919 0.08176 0.09438 0.12596 0.12992 Eigenvalues --- 0.15500 0.15597 0.15734 0.15947 0.15982 Eigenvalues --- 0.16000 0.16004 0.16009 0.16021 0.16115 Eigenvalues --- 0.16255 0.16826 0.19163 0.20370 0.22020 Eigenvalues --- 0.22717 0.22867 0.23172 0.23382 0.23666 Eigenvalues --- 0.23862 0.24463 0.24630 0.24865 0.24893 Eigenvalues --- 0.25059 0.25223 0.25498 0.25841 0.26106 Eigenvalues --- 0.26897 0.28496 0.31902 0.33397 0.33707 Eigenvalues --- 0.34346 0.34615 0.34960 0.35225 0.35325 Eigenvalues --- 0.35357 0.35378 0.35461 0.35556 0.35712 Eigenvalues --- 0.35882 0.35960 0.36175 0.36650 0.39155 Eigenvalues --- 0.40116 0.40485 0.40965 0.41825 0.42380 Eigenvalues --- 0.43301 0.43725 0.44499 0.45339 0.45543 Eigenvalues --- 0.46108 0.46528 0.46644 0.47000 0.48897 Eigenvalues --- 0.49085 0.50785 0.51451 0.52153 0.52181 Eigenvalues --- 0.52853 0.53762 0.54436 0.56096 0.56582 Eigenvalues --- 0.59938 0.65574 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.55017366D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94120 0.05880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 -0.00000 0.00000 -0.00000 -0.00000 3.35704 R2 3.20476 -0.00000 0.00000 -0.00000 -0.00000 3.20476 R3 2.53742 0.00000 -0.00000 0.00000 0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 -0.00000 -0.00000 -0.00000 1.82655 R6 2.66573 0.00000 0.00000 -0.00000 -0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 -0.00000 -0.00000 -0.00000 2.49171 R9 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 0.00000 -0.00000 0.00000 0.00000 2.49541 R11 2.54939 0.00000 -0.00000 0.00000 0.00000 2.54939 R12 2.72177 0.00000 -0.00000 0.00000 0.00000 2.72177 R13 2.52991 -0.00000 0.00000 -0.00000 -0.00000 2.52991 R14 2.53984 -0.00000 -0.00000 -0.00000 -0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 -0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 -0.00000 -0.00000 -0.00000 -0.00000 2.06623 R21 2.96751 -0.00000 -0.00000 0.00000 0.00000 2.96751 R22 2.78908 -0.00000 -0.00000 -0.00000 -0.00000 2.78908 R23 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R24 2.63791 0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 0.00000 -0.00000 0.00000 0.00000 2.62285 R26 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04732 R27 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R28 2.59639 0.00000 -0.00000 0.00000 0.00000 2.59639 R29 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R30 2.57810 -0.00000 -0.00000 0.00000 -0.00000 2.57810 R31 2.61940 -0.00000 -0.00000 -0.00000 -0.00000 2.61940 R32 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R33 2.63967 -0.00000 -0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R35 2.78152 -0.00000 -0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R37 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R40 2.64877 0.00000 -0.00000 0.00000 0.00000 2.64877 R41 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R42 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R43 2.70265 0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R45 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 A1 1.55365 -0.00000 -0.00000 -0.00000 -0.00000 1.55365 A2 1.89722 -0.00000 -0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 -0.00000 0.00000 0.00000 1.91498 A6 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A7 2.25887 -0.00000 -0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 -0.00000 -0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 -0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 -0.00000 0.00000 0.00000 2.15019 A11 2.12025 -0.00000 0.00000 -0.00000 -0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A14 2.14184 0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 -0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 -0.00000 -0.00000 1.87598 A17 1.91021 -0.00000 -0.00000 0.00000 0.00000 1.91021 A18 1.91829 0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 -0.00000 0.00000 0.00000 1.88099 A20 1.91344 0.00000 -0.00000 0.00000 0.00000 1.91344 A21 1.83703 -0.00000 -0.00000 0.00000 0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 -0.00000 0.00000 0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 -0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A28 2.11966 -0.00000 -0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 -0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 0.00000 -0.00000 0.00000 0.00000 2.13132 A32 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 0.00000 0.00000 0.00000 0.00000 2.09048 A35 2.12206 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 A37 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 -0.00000 -0.00000 -0.00000 2.13478 A40 2.06892 -0.00000 -0.00000 -0.00000 -0.00000 2.06892 A41 2.11022 0.00000 -0.00000 0.00000 0.00000 2.11022 A42 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A43 2.23288 -0.00000 -0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 A45 2.00697 0.00000 0.00000 0.00000 0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 -0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 0.00000 -0.00000 0.00000 0.00000 1.94567 A50 2.10065 -0.00000 0.00000 -0.00000 0.00000 2.10065 A51 2.23682 -0.00000 -0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 A55 2.12492 -0.00000 -0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 0.00000 -0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 0.00000 -0.00000 0.00000 0.00000 2.10557 A60 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 A61 2.09095 -0.00000 -0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A63 2.09110 0.00000 0.00000 -0.00000 -0.00000 2.09110 A64 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A65 2.09349 0.00000 -0.00000 0.00000 0.00000 2.09349 A66 2.09676 0.00000 -0.00000 0.00000 0.00000 2.09676 A67 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A69 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A70 2.10675 0.00000 -0.00000 0.00000 0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A73 3.14033 0.00000 -0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 -0.00000 0.00000 0.00000 3.14137 D1 -0.00480 -0.00000 -0.00000 0.00000 0.00000 -0.00480 D2 3.08643 -0.00000 -0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D4 3.12941 0.00000 -0.00000 -0.00000 -0.00000 3.12941 D5 -2.89982 0.00000 -0.00000 0.00000 0.00000 -2.89982 D6 -0.80741 -0.00000 -0.00000 0.00000 0.00000 -0.80741 D7 1.26123 -0.00000 -0.00000 0.00000 0.00000 1.26123 D8 0.00287 0.00000 -0.00000 0.00000 0.00000 0.00287 D9 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D10 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D11 3.13543 -0.00000 0.00000 0.00000 0.00000 3.13543 D12 -0.00382 -0.00000 -0.00000 -0.00000 -0.00000 -0.00382 D13 -3.11109 -0.00000 -0.00000 -0.00000 -0.00000 -3.11109 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D16 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D17 -3.13466 0.00000 0.00000 0.00000 0.00000 -3.13466 D18 3.10942 0.00000 0.00000 0.00000 0.00000 3.10942 D19 -0.03123 0.00000 0.00000 0.00000 0.00000 -0.03123 D20 1.78858 0.00000 -0.00000 0.00000 0.00000 1.78858 D21 -0.32631 0.00000 -0.00000 0.00000 0.00000 -0.32631 D22 -2.40324 -0.00000 -0.00000 0.00000 0.00000 -2.40324 D23 -1.31118 0.00000 -0.00000 0.00000 0.00000 -1.31118 D24 2.85712 0.00000 -0.00000 0.00000 0.00000 2.85712 D25 0.78019 0.00000 -0.00000 0.00000 0.00000 0.78019 D26 0.01064 0.00000 0.00000 -0.00000 -0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08265 D28 -0.01256 0.00000 -0.00000 0.00000 0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 -0.00000 -0.00000 0.00000 0.00000 1.13640 D31 -0.96712 -0.00000 -0.00000 0.00000 0.00000 -0.96712 D32 -3.02016 -0.00000 -0.00000 0.00000 0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 0.00000 0.00000 -3.05623 D34 1.12344 -0.00000 -0.00000 0.00000 0.00000 1.12344 D35 -0.92960 0.00000 -0.00000 0.00000 0.00000 -0.92960 D36 -0.97180 0.00000 -0.00000 0.00000 0.00000 -0.97180 D37 -3.07532 -0.00000 -0.00000 0.00000 0.00000 -3.07532 D38 1.15483 0.00000 -0.00000 0.00000 0.00000 1.15483 D39 -0.05605 0.00000 -0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 0.00000 -0.00000 0.00000 0.00000 -3.13488 D41 1.98104 0.00000 -0.00000 0.00000 0.00000 1.98104 D42 -1.09780 0.00000 -0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 0.00000 0.00000 -2.18811 D44 1.01624 0.00000 0.00000 0.00000 0.00000 1.01624 D45 0.10893 0.00000 0.00000 0.00000 0.00000 0.10893 D46 -3.01886 0.00000 0.00000 -0.00000 -0.00000 -3.01886 D47 -1.94750 0.00000 0.00000 0.00000 0.00000 -1.94750 D48 1.20789 0.00000 0.00000 -0.00000 -0.00000 1.20789 D49 2.23457 0.00000 0.00000 0.00000 0.00000 2.23457 D50 -0.89322 0.00000 0.00000 0.00000 0.00000 -0.89322 D51 -3.10488 0.00000 0.00000 -0.00000 -0.00000 -3.10488 D52 -0.03761 0.00000 0.00000 -0.00000 -0.00000 -0.03761 D53 -0.02426 0.00000 0.00000 0.00000 0.00000 -0.02426 D54 3.04301 -0.00000 0.00000 0.00000 0.00000 3.04301 D55 0.06305 -0.00000 0.00000 -0.00000 -0.00000 0.06305 D56 -3.12500 -0.00000 0.00000 0.00000 0.00000 -3.12500 D57 -3.01657 -0.00000 0.00000 -0.00000 -0.00000 -3.01657 D58 0.07856 0.00000 0.00000 -0.00000 -0.00000 0.07856 D59 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D60 -0.06450 0.00000 -0.00000 0.00000 0.00000 -0.06450 D61 0.07407 -0.00000 -0.00000 -0.00000 -0.00000 0.07407 D62 -3.13456 0.00000 -0.00000 0.00000 0.00000 -3.13456 D63 -3.11214 0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 0.00000 0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 -0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 0.00000 -0.00000 0.00000 0.00000 -0.04220 D68 3.02227 0.00000 -0.00000 0.00000 0.00000 3.02227 D69 3.04878 0.00000 -0.00000 0.00000 0.00000 3.04878 D70 -0.04524 -0.00000 -0.00000 -0.00000 -0.00000 -0.04524 D71 0.07871 0.00000 0.00000 -0.00000 -0.00000 0.07871 D72 -3.11768 0.00000 -0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 -0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 -0.00000 -0.00000 0.00877 D76 3.13808 -0.00000 -0.00000 0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 -0.00000 0.00000 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D79 -3.05867 0.00000 0.00000 0.00000 0.00000 -3.05867 D80 0.08220 0.00000 0.00000 0.00000 0.00000 0.08220 D81 0.09580 0.00000 0.00000 -0.00000 0.00000 0.09580 D82 -3.04651 0.00000 0.00000 -0.00000 0.00000 -3.04651 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 -0.00000 0.00000 0.00000 3.13889 D88 -0.00182 0.00000 -0.00000 0.00000 0.00000 -0.00182 D89 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D91 -0.00137 0.00000 -0.00000 0.00000 0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 -0.00000 -0.00000 -0.00000 3.13264 D94 -0.00623 -0.00000 -0.00000 0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D96 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D97 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D98 -0.00269 -0.00000 -0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-2.039482D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7765 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6959 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3427 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3629 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4106 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3186 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3521 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3491 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4403 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3388 -DE/DX = 0.0 ! ! R14 R(9,24) 1.344 -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) 1.5481 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0934 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5703 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4759 -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) 1.388 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.399 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3739 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3643 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3861 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3969 -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) 1.4016 -DE/DX = 0.0 ! ! R37 R(25,30) 1.402 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3859 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -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) 1.4019 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4302 -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) 89.0175 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.703 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3747 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2197 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7201 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8208 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4238 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.3261 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3207 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1966 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4814 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3637 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.918 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7182 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5762 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4857 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4469 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9097 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7729 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6321 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2541 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5022 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0771 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5384 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.6803 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8999 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8706 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4477 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5867 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3783 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1156 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3733 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5285 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7755 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.585 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.3376 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.0818 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.436 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.3141 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.5402 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9065 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.4988 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9348 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0698 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9912 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5497 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4825 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9035 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.4785 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3584 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1601 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.6241 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8661 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5061 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7489 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2336 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0175 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7298 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6402 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6285 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8028 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3861 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.811 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9163 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.948 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1356 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8254 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7943 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3803 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7079 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8947 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3974 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9274 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9871 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.275 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8393 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1208 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3018 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.1476 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.2611 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.2632 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1647 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7609 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2966 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6467 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2191 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.2523 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0325 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5713 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3432 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6029 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.1566 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7895 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4782 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.6962 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6952 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.1248 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.7008 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.7017 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6096 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6226 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7196 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9412 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.1108 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.412 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.0423 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.1089 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.3683 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.262 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.6801 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.2029 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1668 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.2112 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.6156 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.505 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.8995 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.3693 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2262 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2414 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.968 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5837 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.2069 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.0314 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.1779 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.8968 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.1549 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.39 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3519 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6125 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0495 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.8368 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.5012 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8548 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.6956 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.2438 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5969 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.3127 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.9065 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.5751 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.2057 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.418 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.1631 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.6824 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.592 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5096 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6299 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2671 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5933 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5026 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7986 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8638 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4323 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.2489 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.7099 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.489 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.5522 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8283 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6148 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2129 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.344 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8452 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1045 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1949 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8554 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0787 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9226 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4869 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.357 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0761 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9989 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7687 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0939 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9501 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9835 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0275 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0431 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.992 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9127 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449473 3 9 0 2.957713 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038504 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161029 6.085107 1.612893 7 7 0 4.922068 8.146530 2.519087 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948276 11 6 0 5.165706 7.432955 1.435017 12 6 0 4.891459 5.970684 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206825 7.407818 3.224552 17 6 0 0.446489 8.112701 2.301815 18 6 0 0.412212 9.511249 2.296262 19 6 0 1.251839 10.166431 3.164305 20 6 0 2.058523 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730466 9.168734 12.535511 30 6 0 1.081596 8.683769 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903626 0.480964 33 1 0 4.789285 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315450 10.020248 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234940 5.361445 12.023381 39 1 0 0.606508 6.217300 14.236247 40 1 0 0.589272 10.232912 12.691110 41 1 0 1.219034 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653012 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267076 5.494612 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397480 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904037 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843062 8.448977 7.315931 7.203949 27 C 6.068448 12.016188 9.458718 8.654644 8.534517 28 C 6.772422 12.217503 9.308615 9.142594 9.036829 29 C 6.317467 11.272489 8.099625 8.405829 8.326057 30 C 5.007302 10.016775 6.901886 7.021647 6.957269 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602738 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004695 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703700 5.219985 5.078870 38 H 4.403131 10.885968 8.837958 7.163295 7.041555 39 H 6.757737 12.877538 10.486782 9.441647 9.307620 40 H 7.151212 11.623741 8.226443 9.034674 8.966669 41 H 4.954786 9.338866 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550522 6.622341 13.698511 18 C 5.895481 4.717086 5.055089 6.863035 13.665910 19 C 5.860533 4.238736 4.602385 6.137009 12.893872 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304387 10.509563 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730146 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122137 4.213288 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627562 6.072824 7.771354 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149713 10.568028 9.436547 4.079267 5.631481 39 H 13.420514 12.634787 11.587295 5.824593 3.487690 40 H 12.681961 11.251497 10.573835 4.850748 3.494646 41 H 10.218861 8.839239 8.130338 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628753 8.842432 9.595702 29 C 12.079124 10.973285 8.709075 7.932568 8.576557 30 C 10.737161 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482836 9.849082 8.174777 7.354095 8.401037 39 H 13.643153 12.122942 10.248012 9.452070 10.385116 40 H 12.469288 11.513916 9.161650 8.423485 8.942761 41 H 10.030839 9.058689 6.733112 5.941762 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982912 10.014949 10.349866 9.736311 8.728776 27 C 10.205547 11.174498 11.417170 10.761949 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487976 10.291956 10.249918 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257689 7.356572 31 C 11.795880 12.615277 12.624553 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300655 8.494422 9.169354 8.782908 7.692918 38 H 9.033704 10.134096 10.607289 10.078263 9.029976 39 H 11.092121 12.085066 12.387538 11.772850 10.809432 40 H 9.898396 10.604392 10.421373 9.550049 8.804914 41 H 7.487830 8.282186 8.197368 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855481 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124245 43 H 2.775241 3.500331 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974849 11.647484 33 H 9.546099 10.897211 11.455163 10.758735 9.388919 34 H 8.977053 10.256186 10.628417 9.791776 8.445413 35 H 11.173444 12.192712 12.096095 10.952446 9.811953 36 H 6.257394 7.325875 7.312099 6.215274 4.918277 37 H 2.893349 4.226969 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586129 8.565902 7.281286 43 H 7.730584 8.979885 9.340418 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202389 3.817953 0.000000 35 H 13.299275 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802857 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003735 10.079382 38 H 4.580430 12.518289 9.275851 8.898401 11.461881 39 H 2.671523 14.650897 11.616957 11.075292 13.164835 40 H 2.675272 13.314454 11.386598 10.303006 11.063791 41 H 4.599810 10.895471 8.955306 7.883917 8.943209 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497630 10.407593 8.902992 43 H 3.324282 6.077521 7.689558 9.801685 9.060990 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04338 -24.76023 -24.75968 -19.24327 -14.46643 Alpha occ. eigenvalues -- -14.40860 -14.39524 -14.38188 -14.36322 -10.33096 Alpha occ. eigenvalues -- -10.31867 -10.30665 -10.30102 -10.29684 -10.29223 Alpha occ. eigenvalues -- -10.27923 -10.27827 -10.27727 -10.27703 -10.26531 Alpha occ. eigenvalues -- -10.26512 -10.25994 -10.25591 -10.25524 -10.25340 Alpha occ. eigenvalues -- -10.25222 -10.24558 -10.23514 -10.22907 -10.21610 Alpha occ. eigenvalues -- -8.05879 -6.00513 -6.00146 -5.99914 -1.24815 Alpha occ. eigenvalues -- -1.24183 -1.11070 -1.09981 -1.02530 -0.93756 Alpha occ. eigenvalues -- -0.93194 -0.91200 -0.89647 -0.87068 -0.85921 Alpha occ. eigenvalues -- -0.85712 -0.83000 -0.79876 -0.79629 -0.77185 Alpha occ. eigenvalues -- -0.76395 -0.74012 -0.69227 -0.68182 -0.65546 Alpha occ. eigenvalues -- -0.65071 -0.63619 -0.63083 -0.62179 -0.61031 Alpha occ. eigenvalues -- -0.59760 -0.58822 -0.57038 -0.56307 -0.55236 Alpha occ. eigenvalues -- -0.54357 -0.53472 -0.52180 -0.51622 -0.50964 Alpha occ. eigenvalues -- -0.49678 -0.48483 -0.48168 -0.47710 -0.47365 Alpha occ. eigenvalues -- -0.46951 -0.46180 -0.45854 -0.45105 -0.44993 Alpha occ. eigenvalues -- -0.44159 -0.43923 -0.43470 -0.42952 -0.42664 Alpha occ. eigenvalues -- -0.42047 -0.40350 -0.40169 -0.38973 -0.38792 Alpha occ. eigenvalues -- -0.37993 -0.37899 -0.37596 -0.36410 -0.35101 Alpha occ. eigenvalues -- -0.34204 -0.33789 -0.33677 -0.32825 -0.32100 Alpha occ. eigenvalues -- -0.30253 -0.29518 -0.28898 -0.27927 -0.27230 Alpha occ. eigenvalues -- -0.26964 -0.24855 -0.19790 Alpha virt. eigenvalues -- -0.16191 -0.08078 -0.03372 -0.02315 -0.00529 Alpha virt. eigenvalues -- -0.00056 0.00642 0.00711 0.02861 0.03053 Alpha virt. eigenvalues -- 0.05302 0.05854 0.07491 0.09560 0.09698 Alpha virt. eigenvalues -- 0.10154 0.10934 0.12109 0.13400 0.13781 Alpha virt. eigenvalues -- 0.14225 0.14770 0.15240 0.15868 0.16472 Alpha virt. eigenvalues -- 0.16975 0.17158 0.17429 0.17901 0.18506 Alpha virt. eigenvalues -- 0.19457 0.19818 0.20349 0.21365 0.21904 Alpha virt. eigenvalues -- 0.22883 0.23340 0.24584 0.25170 0.26316 Alpha virt. eigenvalues -- 0.26806 0.27978 0.28825 0.29479 0.30947 Alpha virt. eigenvalues -- 0.31582 0.32499 0.33527 0.34222 0.34731 Alpha virt. eigenvalues -- 0.35657 0.36598 0.38082 0.39689 0.40030 Alpha virt. eigenvalues -- 0.40775 0.43254 0.43949 0.44714 0.46554 Alpha virt. eigenvalues -- 0.47511 0.47983 0.49061 0.49174 0.49537 Alpha virt. eigenvalues -- 0.50186 0.51020 0.51869 0.52740 0.53259 Alpha virt. eigenvalues -- 0.53353 0.53661 0.54067 0.54480 0.55205 Alpha virt. eigenvalues -- 0.55868 0.56049 0.57052 0.57117 0.57393 Alpha virt. eigenvalues -- 0.58203 0.58869 0.59029 0.59492 0.59598 Alpha virt. eigenvalues -- 0.60116 0.61073 0.61811 0.62158 0.62195 Alpha virt. eigenvalues -- 0.63497 0.64002 0.64686 0.65276 0.66060 Alpha virt. eigenvalues -- 0.66175 0.66348 0.66592 0.67109 0.68057 Alpha virt. eigenvalues -- 0.70103 0.70191 0.70575 0.71259 0.71912 Alpha virt. eigenvalues -- 0.72287 0.72531 0.73537 0.74242 0.75290 Alpha virt. eigenvalues -- 0.75833 0.76694 0.77125 0.77401 0.78004 Alpha virt. eigenvalues -- 0.78538 0.78677 0.79315 0.79954 0.80626 Alpha virt. eigenvalues -- 0.81507 0.82171 0.82689 0.82970 0.83436 Alpha virt. eigenvalues -- 0.84187 0.84554 0.85230 0.85757 0.86290 Alpha virt. eigenvalues -- 0.86673 0.87401 0.87844 0.88223 0.88532 Alpha virt. eigenvalues -- 0.89664 0.89810 0.90174 0.91169 0.92134 Alpha virt. eigenvalues -- 0.92534 0.93659 0.94115 0.94772 0.95796 Alpha virt. eigenvalues -- 0.96721 0.97706 0.98491 0.99146 1.00364 Alpha virt. eigenvalues -- 1.00932 1.02134 1.03586 1.04984 1.05611 Alpha virt. eigenvalues -- 1.07220 1.09729 1.10649 1.11069 1.12193 Alpha virt. eigenvalues -- 1.12691 1.14771 1.15746 1.15973 1.17596 Alpha virt. eigenvalues -- 1.19018 1.19846 1.20995 1.21907 1.22108 Alpha virt. eigenvalues -- 1.23283 1.23519 1.24434 1.25081 1.27184 Alpha virt. eigenvalues -- 1.27451 1.28931 1.29641 1.30205 1.30910 Alpha virt. eigenvalues -- 1.31311 1.33063 1.34301 1.34945 1.35276 Alpha virt. eigenvalues -- 1.35801 1.36181 1.36603 1.37239 1.37946 Alpha virt. eigenvalues -- 1.38657 1.39772 1.40616 1.41810 1.42159 Alpha virt. eigenvalues -- 1.43351 1.44002 1.45447 1.46198 1.46801 Alpha virt. eigenvalues -- 1.47046 1.48362 1.49299 1.49497 1.50410 Alpha virt. eigenvalues -- 1.51315 1.51776 1.52789 1.53936 1.54606 Alpha virt. eigenvalues -- 1.57242 1.58133 1.61000 1.61812 1.63521 Alpha virt. eigenvalues -- 1.65953 1.66520 1.68289 1.69893 1.71294 Alpha virt. eigenvalues -- 1.72125 1.74170 1.74977 1.75912 1.76368 Alpha virt. eigenvalues -- 1.76725 1.77992 1.78700 1.79459 1.80272 Alpha virt. eigenvalues -- 1.81113 1.81631 1.82727 1.82991 1.83845 Alpha virt. eigenvalues -- 1.84955 1.86359 1.87317 1.87838 1.88096 Alpha virt. eigenvalues -- 1.88526 1.90551 1.90760 1.91356 1.91754 Alpha virt. eigenvalues -- 1.92498 1.92756 1.94249 1.94632 1.95289 Alpha virt. eigenvalues -- 1.95660 1.96373 1.96482 1.97829 1.99260 Alpha virt. eigenvalues -- 1.99846 2.00764 2.01938 2.02246 2.02871 Alpha virt. eigenvalues -- 2.04137 2.04605 2.05537 2.05571 2.06553 Alpha virt. eigenvalues -- 2.07950 2.08814 2.09463 2.10145 2.11044 Alpha virt. eigenvalues -- 2.12289 2.12638 2.14634 2.15806 2.16361 Alpha virt. eigenvalues -- 2.18620 2.19510 2.21523 2.22287 2.23803 Alpha virt. eigenvalues -- 2.24029 2.25042 2.25909 2.27132 2.27757 Alpha virt. eigenvalues -- 2.27950 2.29474 2.30177 2.30636 2.30876 Alpha virt. eigenvalues -- 2.31794 2.32170 2.33858 2.35154 2.36049 Alpha virt. eigenvalues -- 2.37309 2.38164 2.38387 2.39133 2.39696 Alpha virt. eigenvalues -- 2.40978 2.42282 2.43015 2.43990 2.44491 Alpha virt. eigenvalues -- 2.46692 2.46992 2.47765 2.48682 2.49020 Alpha virt. eigenvalues -- 2.49506 2.50989 2.51448 2.52525 2.52801 Alpha virt. eigenvalues -- 2.54429 2.54928 2.56502 2.57629 2.59257 Alpha virt. eigenvalues -- 2.59612 2.60194 2.61296 2.62628 2.63308 Alpha virt. eigenvalues -- 2.63451 2.63661 2.63872 2.65407 2.66232 Alpha virt. eigenvalues -- 2.66800 2.67964 2.69336 2.70009 2.70396 Alpha virt. eigenvalues -- 2.71674 2.74181 2.76278 2.76795 2.78046 Alpha virt. eigenvalues -- 2.80527 2.81846 2.82522 2.82991 2.83020 Alpha virt. eigenvalues -- 2.84505 2.86997 2.88709 2.90417 2.93422 Alpha virt. eigenvalues -- 2.95233 2.95595 2.97156 2.98443 3.03958 Alpha virt. eigenvalues -- 3.04425 3.06447 3.07323 3.08935 3.12280 Alpha virt. eigenvalues -- 3.14220 3.16345 3.18261 3.18687 3.20964 Alpha virt. eigenvalues -- 3.24649 3.26347 3.30379 3.32793 3.35459 Alpha virt. eigenvalues -- 3.38521 3.40739 3.41774 3.43710 3.44567 Alpha virt. eigenvalues -- 3.49075 3.50778 3.51260 3.57335 3.67371 Alpha virt. eigenvalues -- 3.79927 3.83168 3.94562 4.03783 4.04940 Alpha virt. eigenvalues -- 4.05953 4.08914 4.11382 4.12727 4.14690 Alpha virt. eigenvalues -- 4.14997 4.17234 4.18753 4.22338 4.22892 Alpha virt. eigenvalues -- 4.28822 4.32485 4.34304 4.38519 4.41677 Alpha virt. eigenvalues -- 4.42240 4.43101 4.47042 4.53708 4.62656 Alpha virt. eigenvalues -- 4.64695 4.70999 4.78368 4.90464 5.23105 Alpha virt. eigenvalues -- 5.54610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288462 -0.000000 -0.000003 0.022715 -0.000440 0.000000 2 F -0.000000 9.091860 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.126119 0.000009 0.000001 -0.000000 4 O 0.022715 0.000000 0.000009 8.205433 0.286411 -0.000049 5 H -0.000440 0.000000 0.000001 0.286411 0.389505 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000004 6.748796 7 N 0.000000 0.000000 -0.000067 0.000107 0.000001 -0.065068 8 N -0.000034 -0.000000 -0.000348 -0.001994 -0.000220 -0.076453 9 N -0.073958 -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 0.446732 12 C 0.000002 -0.000000 -0.000009 0.003533 -0.000305 0.507888 13 C 0.000006 0.000000 -0.003221 -0.068015 0.008633 0.005664 14 C -0.002496 -0.000020 -0.001623 0.197099 -0.025609 -0.000048 15 C 0.000913 0.004270 -0.062458 -0.035592 -0.005526 -0.000078 16 C -0.000027 -0.040619 0.002140 -0.004246 0.004606 -0.000198 17 C -0.000010 0.277706 0.000067 0.000924 -0.000046 -0.000011 18 C 0.000001 -0.042147 0.002013 -0.000008 -0.000034 0.000000 19 C -0.000003 0.004074 -0.039247 -0.000080 0.000012 0.000001 20 C -0.000071 0.000062 0.251044 0.002494 0.000412 0.000010 21 C -0.077422 0.000000 -0.002664 -0.055728 -0.003953 -0.000001 22 C 0.262070 0.000000 0.000778 -0.008288 0.001352 0.000000 23 C 0.297690 0.000000 0.000000 0.000596 -0.000166 0.000000 24 C -0.074529 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001884 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000148 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000152 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042192 33 H 0.000035 -0.000000 0.000000 0.004246 -0.000158 -0.030330 34 H -0.000076 -0.000739 -0.000014 0.007642 0.000929 0.000008 35 H -0.000000 0.000016 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004453 -0.000000 0.018160 0.002696 -0.000038 -0.000000 37 H -0.028539 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000095 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.012964 0.002855 -0.000203 -0.000166 43 H 0.000979 -0.000000 0.000142 -0.001510 -0.000308 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000034 -0.073958 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000067 -0.000348 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000107 -0.001994 0.000234 0.000000 0.000006 0.003533 5 H 0.000001 -0.000220 0.000004 0.000000 0.000001 -0.000305 6 N -0.065068 -0.076453 -0.000000 0.000000 0.446732 0.507888 7 N 6.794335 0.274065 -0.000000 0.000000 0.463321 -0.103477 8 N 0.274065 6.768692 0.000000 0.000000 -0.112626 0.363314 9 N -0.000000 0.000000 6.941552 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.720886 0.000000 0.000000 11 C 0.463321 -0.112626 0.000000 0.000000 4.714146 -0.124996 12 C -0.103477 0.363314 -0.000000 0.000000 -0.124996 4.714432 13 C -0.052977 0.232892 -0.000024 -0.000000 0.009350 -0.042175 14 C -0.001509 -0.045256 0.002679 -0.000000 -0.000079 -0.001608 15 C 0.001015 -0.005265 -0.000081 -0.000000 0.000321 0.000293 16 C -0.000687 0.004036 0.000000 0.000000 0.000141 0.001669 17 C 0.000041 -0.000128 -0.000000 0.000000 0.000080 0.000016 18 C -0.000042 0.000030 0.000000 0.000000 -0.000003 0.000002 19 C -0.000048 -0.000221 -0.000001 0.000000 -0.000008 -0.000012 20 C 0.003387 -0.001964 -0.000022 0.000000 0.000058 -0.000029 21 C -0.000118 0.004986 -0.049696 0.000000 0.000000 0.000253 22 C -0.000001 -0.000008 0.378651 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113184 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.459676 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063942 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005109 -0.000087 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000120 -0.000136 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.096228 0.000000 0.000000 29 C -0.000000 0.000000 0.000654 -0.000064 0.000000 -0.000000 30 C 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0.533897 4.879144 0.489639 30 C 0.501112 -0.065737 -0.045806 -0.038520 0.489639 4.973794 31 C 0.001105 0.005220 -0.041223 0.242359 -0.041351 0.004805 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004830 0.002323 0.000072 0.000001 0.000001 -0.000182 38 H -0.035888 0.371884 -0.031594 0.003389 0.000516 0.004477 39 H 0.002631 -0.029153 0.378930 -0.037293 0.003874 0.000545 40 H 0.002743 0.000498 0.003942 -0.038529 0.379843 -0.028663 41 H -0.037488 0.004370 0.000457 0.003358 -0.033073 0.376905 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000035 -0.000076 -0.000000 0.004453 2 F 0.000000 -0.000000 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-0.000027 35 H 0.000000 0.000000 0.000000 -0.000133 0.540572 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.475770 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000207 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005263 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005459 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000078 42 H 0.000000 -0.000022 -0.000095 -0.000001 -0.000000 0.000496 43 H 0.000000 0.000006 0.001084 -0.000007 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.028539 0.000001 -0.000000 -0.000000 0.000095 -0.000023 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 0.012964 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002855 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000203 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000166 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 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-0.006270 -0.010663 -0.000167 -0.000160 -0.011350 0.000000 25 C -0.004830 -0.035888 0.002631 0.002743 -0.037488 0.000000 26 C 0.002323 0.371884 -0.029153 0.000498 0.004370 0.000000 27 C 0.000072 -0.031594 0.378930 0.003942 0.000457 -0.000000 28 C 0.000001 0.003389 -0.037293 -0.038529 0.003358 0.000000 29 C 0.000001 0.000516 0.003874 0.379843 -0.033073 0.000000 30 C -0.000182 0.004477 0.000545 -0.028663 0.376905 -0.000000 31 C 0.000000 -0.000207 -0.005263 -0.005459 -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 -0.000095 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 0.000078 0.000496 37 H 0.462121 0.002596 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002596 0.548481 -0.004299 0.000015 -0.000133 0.000000 39 H -0.000002 -0.004299 0.520094 -0.000132 0.000014 0.000000 40 H 0.000000 0.000015 -0.000132 0.518018 -0.003993 0.000000 41 H -0.000008 -0.000133 0.000014 -0.003993 0.511481 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486376 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017987 43 1 S 0.000979 2 F -0.000000 3 F 0.000142 4 O -0.001510 5 H -0.000308 6 N 0.000118 7 N 0.002587 8 N -0.037347 9 N -0.000026 10 N 0.000000 11 C -0.000217 12 C -0.000822 13 C 0.384980 14 C -0.041866 15 C 0.005985 16 C 0.000010 17 C -0.000000 18 C -0.000000 19 C -0.000001 20 C 0.000015 21 C -0.002168 22 C 0.001066 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 0.001084 34 H -0.000007 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017987 43 H 0.523112 Mulliken charges: 1 1 S 0.378009 2 F -0.294465 3 F -0.303776 4 O -0.561515 5 H 0.345137 6 N -0.494628 7 N -0.273536 8 N -0.300047 9 N -0.497949 10 N -0.501102 11 C 0.193467 12 C 0.279891 13 C -0.071843 14 C 0.151237 15 C -0.008899 16 C -0.229960 17 C 0.358300 18 C -0.217888 19 C -0.123728 20 C 0.319525 21 C -0.093202 22 C 0.048042 23 C -0.371253 24 C 0.291275 25 C 0.054416 26 C -0.150873 27 C -0.113776 28 C 0.053454 29 C -0.107766 30 C -0.132950 31 C 0.275433 32 H 0.158665 33 H 0.175835 34 H 0.152244 35 H 0.158933 36 H 0.208705 37 H 0.206204 38 H 0.147053 39 H 0.169666 40 H 0.171364 41 H 0.173505 42 H 0.196742 43 H 0.182054 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.378009 2 F -0.294465 3 F -0.303776 4 O -0.216378 6 N -0.494628 7 N -0.273536 8 N -0.300047 9 N -0.497949 10 N -0.501102 11 C 0.352131 12 C 0.455726 13 C 0.306953 14 C 0.151237 15 C -0.008899 16 C -0.077715 17 C 0.358300 18 C -0.058955 19 C -0.123728 20 C 0.319525 21 C 0.115502 22 C 0.048042 23 C -0.165049 24 C 0.291275 25 C 0.054416 26 C -0.003821 27 C 0.055890 28 C 0.053454 29 C 0.063598 30 C 0.040555 31 C 0.275433 Electronic spatial extent (au): = 101903.3088 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1580 Y= -6.5523 Z= 3.3548 Tot= 7.3629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.8835 YY= -271.3636 ZZ= -207.1049 XY= -8.1266 XZ= 28.9469 YZ= -41.5677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9005 YY= -50.5795 ZZ= 13.6791 XY= -8.1266 XZ= 28.9469 YZ= -41.5677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.5522 YYY= -5100.9193 ZZZ= -5258.1799 XYY= -496.8367 XXY= -1393.9201 XXZ= -1177.4830 XZZ= -28.8609 YZZ= -2344.7961 YYZ= -1951.3862 XYZ= 151.5721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7832.4847 YYYY= -74647.2833 ZZZZ= -108722.3437 XXXY= -8330.9399 XXXZ= -5509.5453 YYYX= -9708.4524 YYYZ= -36232.0405 ZZZX= -1876.1969 ZZZY= -50734.1882 XXYY= -12281.5964 XXZZ= -12658.7674 YYZZ= -34863.5352 XXYZ= -9135.8535 YYXZ= -1112.3456 ZZXY= -510.0634 N-N= 2.801221089576D+03 E-N=-9.707666284589D+03 KE= 1.741024382445D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\27-Feb-2023\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,2.1844333402 ,5.3419012041,7.7238874767\F,-0.3288789044,7.423296758,1.4494725119\F, 2.9577134202,10.1734088572,4.8132099855\O,2.7190596719,5.9286158321,5. 0385044852\H,1.7686796224,5.7542917149,5.0130821716\N,5.1610291196,6.0 851070381,1.6128934481\N,4.9220680303,8.1465301981,2.5190866018\N,4.74 96113381,7.1897146462,3.458747685\N,1.8841756037,7.7128240344,8.753834 4656\N,-0.1021502856,9.1720833665,15.9482764382\C,5.1657059224,7.43295 48238,1.4350166604\C,4.8914594436,5.9706839071,2.8985188967\C,4.419330 4283,7.5396378192,4.8162926877\C,2.9210032007,7.3211329082,5.138648878 3\C,2.0184416407,8.1081589093,4.1228041377\C,1.2068245611,7.4078175788 ,3.2245523118\C,0.4464894578,8.112700854,2.3018152102\C,0.4122124852,9 .511248638,2.2962619661\C,1.2518391657,10.1664310792,3.1643050244\C,2. 0585233506,9.5010765518,4.040547624\C,2.5699873771,7.837819033,6.47586 67262\C,2.2061290622,7.1139519278,7.6005747812\C,1.7425103637,5.489932 0462,9.3544778595\C,1.6335627412,6.8294528856,9.7352866966\C,1.2640569 171,7.3094991944,11.0767621032\C,1.0900402573,6.4288709241,12.15319948 21\C,0.7385009892,6.9036372644,13.406873001\C,0.5556796857,8.279163543 ,13.6048181829\C,0.7304664679,9.1687337459,12.5355105183\C,1.081596087 7,8.683769377,11.2860137795\C,0.1929096963,8.7724937803,14.8972736999\ H,5.3601665824,7.9036259987,0.4809639924\H,4.789284628,5.0540659899,3. 4610470133\H,1.2004320495,6.3254669584,3.1774205297\H,-0.3154503623,10 .0202475959,1.6664236153\H,2.5821960627,8.9145352536,6.6079381432\H,1. 5735658443,4.6082048125,9.9571020751\H,1.2349395929,5.3614454597,12.02 33806592\H,0.6065075083,6.2173002277,14.2362473408\H,0.5892717758,10.2 32912043,12.6911101669\H,1.2190343119,9.3634243028,10.4524881738\H,4.6 797037166,8.5869736986,4.956608042\H,5.0023380318,6.9208562185,5.50385 27508\\Version=ES64L-G16RevA.03\HF=-1753.5306601\RMSD=2.033e-09\RMSF=3 .800e-07\Dipole=-0.062152,-2.5778815,1.3198868\Quadrupole=27.4346005,- 37.6046505,10.1700499,-6.0419486,21.521321,-30.9046021\PG=C01 [X(C21H1 3F2N5O1S1)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 13 hours 32 minutes 7.2 seconds. Elapsed time: 0 days 3 hours 23 minutes 17.5 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 27 01:31:00 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-108756.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1844333402,5.3419012041,7.7238874767 F,0,-0.3288789044,7.423296758,1.4494725119 F,0,2.9577134202,10.1734088572,4.8132099855 O,0,2.7190596719,5.9286158321,5.0385044852 H,0,1.7686796224,5.7542917149,5.0130821716 N,0,5.1610291196,6.0851070381,1.6128934481 N,0,4.9220680303,8.1465301981,2.5190866018 N,0,4.7496113381,7.1897146462,3.458747685 N,0,1.8841756037,7.7128240344,8.7538344656 N,0,-0.1021502856,9.1720833665,15.9482764382 C,0,5.1657059224,7.4329548238,1.4350166604 C,0,4.8914594436,5.9706839071,2.8985188967 C,0,4.4193304283,7.5396378192,4.8162926877 C,0,2.9210032007,7.3211329082,5.1386488783 C,0,2.0184416407,8.1081589093,4.1228041377 C,0,1.2068245611,7.4078175788,3.2245523118 C,0,0.4464894578,8.112700854,2.3018152102 C,0,0.4122124852,9.511248638,2.2962619661 C,0,1.2518391657,10.1664310792,3.1643050244 C,0,2.0585233506,9.5010765518,4.040547624 C,0,2.5699873771,7.837819033,6.4758667262 C,0,2.2061290622,7.1139519278,7.6005747812 C,0,1.7425103637,5.4899320462,9.3544778595 C,0,1.6335627412,6.8294528856,9.7352866966 C,0,1.2640569171,7.3094991944,11.0767621032 C,0,1.0900402573,6.4288709241,12.1531994821 C,0,0.7385009892,6.9036372644,13.406873001 C,0,0.5556796857,8.279163543,13.6048181829 C,0,0.7304664679,9.1687337459,12.5355105183 C,0,1.0815960877,8.683769377,11.2860137795 C,0,0.1929096963,8.7724937803,14.8972736999 H,0,5.3601665824,7.9036259987,0.4809639924 H,0,4.789284628,5.0540659899,3.4610470133 H,0,1.2004320495,6.3254669584,3.1774205297 H,0,-0.3154503623,10.0202475959,1.6664236153 H,0,2.5821960627,8.9145352536,6.6079381432 H,0,1.5735658443,4.6082048125,9.9571020751 H,0,1.2349395929,5.3614454597,12.0233806592 H,0,0.6065075083,6.2173002277,14.2362473408 H,0,0.5892717758,10.232912043,12.6911101669 H,0,1.2190343119,9.3634243028,10.4524881738 H,0,4.6797037166,8.5869736986,4.956608042 H,0,5.0023380318,6.9208562185,5.5038527508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7765 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6959 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3427 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3629 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9666 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4106 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3186 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3521 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3205 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3491 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4403 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3388 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.344 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) 1.5481 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0934 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5703 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4759 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) 1.388 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0834 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.399 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3739 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0887 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3643 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3861 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0849 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3969 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) 1.4016 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.402 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3859 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.085 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) 1.4019 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4302 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) 89.0175 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.703 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3747 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2197 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7201 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.8208 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.4238 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.3261 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.3207 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1966 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.4814 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3637 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.918 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7182 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.5762 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.4857 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.4469 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.9097 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7729 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6321 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2541 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.5022 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0771 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.5384 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.6803 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.8999 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8706 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.4477 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.5867 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.3783 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.1156 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.3733 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.5285 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7755 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.585 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.3376 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.0818 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.436 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 122.3141 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.5402 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.9065 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.4988 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9348 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0698 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9912 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.5497 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4825 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9035 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.4785 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3584 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.1601 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.6241 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.8661 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.5061 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.7489 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.2336 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0175 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7298 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.6402 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6285 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8028 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3861 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.811 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9163 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.948 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1356 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8254 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.7943 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3803 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7079 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.8947 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3974 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9274 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9871 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.275 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8393 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.1208 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3018 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.1476 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.2611 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 72.2632 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1647 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7609 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2966 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.6467 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2191 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.2523 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0325 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5713 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3432 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.6029 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.1566 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7895 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.4782 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.6962 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.6952 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.1248 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.7008 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.7017 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6096 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6226 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.7196 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9412 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.1108 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.412 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.0423 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.1089 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.3683 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.262 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.6801 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.2029 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.1668 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -3.2112 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.6156 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 113.505 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.8995 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.3693 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.2262 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.2414 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.968 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.5837 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.2069 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.0314 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.1779 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -177.8968 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -2.1549 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.39 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.3519 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.6125 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0495 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.8368 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.5012 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8548 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.6956 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.2438 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.5969 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.3127 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.9065 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.5751 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -170.2057 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.418 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.1631 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.6824 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.592 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.5096 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.6299 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.2671 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.5933 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.5026 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7986 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.8638 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4323 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -175.2489 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 4.7099 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 5.489 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -174.5522 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8283 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6148 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.2129 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.344 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8452 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.1045 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1949 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8554 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0787 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9226 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.4869 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.357 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0761 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9989 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7687 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1541 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0939 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9501 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9835 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0275 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0431 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.992 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9127 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0363 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 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449473 3 9 0 2.957713 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038504 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161029 6.085107 1.612893 7 7 0 4.922068 8.146530 2.519087 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948276 11 6 0 5.165706 7.432955 1.435017 12 6 0 4.891459 5.970684 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206825 7.407818 3.224552 17 6 0 0.446489 8.112701 2.301815 18 6 0 0.412212 9.511249 2.296262 19 6 0 1.251839 10.166431 3.164305 20 6 0 2.058523 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730466 9.168734 12.535511 30 6 0 1.081596 8.683769 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903626 0.480964 33 1 0 4.789285 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315450 10.020248 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234940 5.361445 12.023381 39 1 0 0.606508 6.217300 14.236247 40 1 0 0.589272 10.232912 12.691110 41 1 0 1.219034 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072286 0.000000 3 F 5.693283 5.447893 0.000000 4 O 2.800239 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653012 5.640110 4.209812 4.814432 7 N 6.515408 5.407364 3.637297 4.014954 4.678320 8 N 5.309046 5.466517 3.734688 2.865160 3.655455 9 N 2.602349 7.637744 4.768174 4.205248 4.224028 10 N 9.356246 14.605649 11.591166 11.726143 11.608608 11 C 7.267076 5.494612 4.878269 4.608062 5.211550 12 C 5.568441 5.609078 5.006827 3.049693 3.777560 13 C 4.275385 5.821899 3.012156 2.352805 3.201896 14 C 3.338166 4.917539 2.871017 1.410643 1.949002 15 C 4.543956 3.622934 2.371529 2.465721 2.528966 16 C 5.046558 2.347239 3.638398 2.786632 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830718 19 C 6.703403 3.600570 2.372539 4.860498 4.811660 20 C 5.557120 4.090297 1.362931 3.767586 3.881782 21 C 2.817058 5.817207 2.893050 2.394429 2.668880 22 C 1.776469 6.660182 4.206490 2.869203 2.955530 23 C 1.695887 8.397480 6.635871 4.446765 4.349516 24 C 2.561639 8.535722 6.096085 4.904037 4.844940 25 C 3.995035 9.758847 7.092428 6.362737 6.280249 26 C 4.690203 10.843062 8.448977 7.315931 7.203949 27 C 6.068448 12.016188 9.458718 8.654644 8.534517 28 C 6.772422 12.217503 9.308615 9.142594 9.036829 29 C 6.317467 11.272489 8.099625 8.405829 8.326057 30 C 5.007302 10.016775 6.901886 7.021647 6.957269 31 C 8.197109 13.525382 10.549647 10.567138 10.454178 32 H 8.313101 5.790852 5.449041 5.625592 6.169158 33 H 5.003989 5.987928 5.602738 2.745731 3.467446 34 H 4.754579 2.555353 4.535472 2.434616 2.004695 35 H 8.051659 2.606032 4.543052 6.109061 5.808795 36 H 3.763944 6.108021 2.224146 3.376029 3.632150 37 H 2.428727 9.160993 7.703700 5.219985 5.078870 38 H 4.403131 10.885968 8.837958 7.163295 7.041555 39 H 6.757737 12.877538 10.486782 9.441647 9.307620 40 H 7.151212 11.623741 8.226443 9.034674 8.966669 41 H 4.954786 9.338866 5.956554 6.584771 6.550961 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716571 3.903406 2.532676 3.472503 6 7 8 9 10 6 N 0.000000 7 N 2.264454 0.000000 8 N 2.190114 1.352110 0.000000 9 N 8.023732 6.949027 6.043369 0.000000 10 N 15.579913 14.374897 13.544656 7.604928 0.000000 11 C 1.359542 1.320514 2.080334 8.025700 15.537361 12 C 1.318557 2.208894 1.349079 6.809077 14.334618 13 C 3.595489 2.428625 1.440299 4.686282 12.125582 14 C 4.356194 3.398183 2.486593 3.781270 11.376006 15 C 4.502027 3.317292 2.956992 4.649813 12.061121 16 C 4.470206 3.853104 3.557212 5.578960 12.911979 17 C 5.178092 4.480977 4.550522 6.622341 13.698511 18 C 5.895481 4.717086 5.055089 6.863035 13.665910 19 C 5.860533 4.238736 4.602385 6.137009 12.893872 20 C 5.214201 3.514189 3.594835 5.044137 12.106641 21 C 5.782215 4.613426 3.778069 2.382247 9.932126 22 C 6.755907 5.853551 4.861047 1.338772 8.902145 23 C 8.483669 7.993102 6.833122 2.306966 7.774265 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307780 9.344275 8.378400 2.437870 5.391419 26 C 11.304387 10.509563 9.463870 3.719525 4.832095 27 C 12.622468 11.729915 10.730146 4.859848 3.508742 28 C 13.031860 11.915384 11.032620 5.061392 2.592652 29 C 12.183686 10.906107 10.122137 4.213288 3.512867 30 C 10.814993 9.586285 8.772265 2.828215 4.834915 31 C 14.435339 13.265605 12.414048 6.459499 1.162471 32 H 2.151263 2.098780 3.122442 8.975484 16.452466 33 H 2.148700 3.235468 2.136018 6.597140 14.029081 34 H 4.265190 4.195265 3.663706 5.786939 13.148943 35 H 6.743888 5.627562 6.072824 7.771354 14.308606 36 H 6.293371 4.773211 4.194055 2.556602 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149713 10.568028 9.436547 4.079267 5.631481 39 H 13.420514 12.634787 11.587295 5.824593 3.487690 40 H 12.681961 11.251497 10.573835 4.850748 3.494646 41 H 10.218861 8.839239 8.130338 2.460146 5.655602 42 H 4.203741 2.488823 2.049587 4.795628 12.001052 43 H 3.982866 3.227623 2.078127 4.573022 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193492 3.784429 2.562891 1.570340 0.000000 16 C 4.344630 3.968398 3.587647 2.570931 1.398591 17 C 4.846070 4.970116 4.736503 3.846742 2.405630 18 C 5.258968 5.741251 5.127845 4.378333 2.808004 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668343 3.165823 2.588794 1.395920 21 C 5.684350 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582136 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697488 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510807 10.015480 8.133153 7.304278 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041184 11.779342 9.628753 8.842432 9.595702 29 C 12.079124 10.973285 8.709075 7.932568 8.576557 30 C 10.737161 9.603435 7.369315 6.559748 7.247108 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081463 3.130579 4.451150 5.289881 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792514 2.177356 35 H 6.065534 6.710360 6.204293 5.460421 3.890622 36 H 5.968980 5.268657 2.911254 2.193748 2.672817 37 H 9.669986 7.917598 6.566551 5.691490 6.818110 38 H 11.482836 9.849082 8.174777 7.354095 8.401037 39 H 13.643153 12.122942 10.248012 9.452070 10.385116 40 H 12.469288 11.513916 9.161650 8.423485 8.942761 41 H 10.030839 9.058689 6.733112 5.941762 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691216 4.992540 4.257510 2.993125 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635354 8.231591 7.773586 6.665358 24 C 6.550288 7.636253 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982912 10.014949 10.349866 9.736311 8.728776 27 C 10.205547 11.174498 11.417170 10.761949 9.809037 28 C 10.437105 11.304756 11.376382 10.632532 9.758426 29 C 9.487976 10.291956 10.249918 9.438576 8.604567 30 C 8.162775 9.024705 9.052537 8.257689 7.356572 31 C 11.795880 12.615277 12.624553 11.862839 11.039921 32 H 5.002335 5.244372 5.510173 5.403606 5.111099 33 H 4.293029 5.436813 6.354680 6.223974 5.250598 34 H 1.083395 2.128220 3.398078 3.841331 3.400854 35 H 3.401452 2.150118 1.088701 2.172882 3.397316 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300655 8.494422 9.169354 8.782908 7.692918 38 H 9.033704 10.134096 10.607289 10.078263 9.029976 39 H 11.092121 12.085066 12.387538 11.772850 10.809432 40 H 9.898396 10.604392 10.421373 9.550049 8.804914 41 H 7.487830 8.282186 8.197368 7.332360 6.468127 42 H 4.056022 5.019259 5.113043 4.178192 2.923241 43 H 4.454017 5.694672 6.169929 5.483929 4.179096 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538010 2.228400 1.396854 0.000000 25 C 4.811737 3.606885 2.550687 1.471916 0.000000 26 C 6.033862 4.737234 3.023271 2.510415 1.401608 27 C 7.229515 5.992601 4.407778 3.779839 2.422880 28 C 7.421197 6.335033 5.220515 4.270453 2.798770 29 C 6.471047 5.545566 4.967573 3.758866 2.422688 30 C 5.105728 4.160692 3.790546 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881933 10.034137 11.375502 33 H 4.665158 5.296368 6.648710 7.244078 8.689840 34 H 3.878484 4.604067 6.256837 6.591450 7.960651 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084855 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497446 1.081268 2.233102 2.940481 38 H 6.220104 4.855481 2.719776 2.747603 2.166067 39 H 8.167303 6.884397 5.064705 4.657061 3.406995 40 H 6.949026 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.060000 2.665938 2.147173 42 H 2.705602 3.908827 6.128624 5.933264 7.124245 43 H 2.775241 3.500331 5.244171 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401670 0.000000 29 C 2.789678 2.426932 1.401893 0.000000 30 C 2.415916 2.790095 2.411876 1.385541 0.000000 31 C 3.718515 2.451854 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974849 11.647484 33 H 9.546099 10.897211 11.455163 10.758735 9.388919 34 H 8.977053 10.256186 10.628417 9.791776 8.445413 35 H 11.173444 12.192712 12.096095 10.952446 9.811953 36 H 6.257394 7.325875 7.312099 6.215274 4.918277 37 H 2.893349 4.226969 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874560 3.406620 39 H 2.148873 1.084593 2.156981 3.408641 3.874669 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398948 2.148391 1.084244 42 H 8.326705 9.474897 9.586129 8.565902 7.281286 43 H 7.730584 8.979885 9.340418 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202389 3.817953 0.000000 35 H 13.299275 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802857 5.447696 4.514532 5.834168 37 H 6.607027 10.723588 7.262119 7.003735 10.079382 38 H 4.580430 12.518289 9.275851 8.898401 11.461881 39 H 2.671523 14.650897 11.616957 11.075292 13.164835 40 H 2.675272 13.314454 11.386598 10.303006 11.063791 41 H 4.599810 10.895471 8.955306 7.883917 8.943209 42 H 10.907913 4.578360 3.837987 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615630 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959227 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958843 2.482748 42 H 2.689559 7.105184 8.497630 10.407593 8.902992 43 H 3.324282 6.077521 7.689558 9.801685 9.060990 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2210895761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108756.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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2851 2604. Error on total polarization charges = 0.00492 SCF Done: E(RAPF) = -1753.53066014 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -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 0.10788871D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35983957D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.76D+03 2.29D+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= 3.74D+02 4.00D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.09D+00 2.65D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.64D-02 1.81D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 8.20D-05 1.06D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.43D-07 2.85D-05. 51 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.77D-10 9.20D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.93D-13 3.40D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.92D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 476.42 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 -- -89.04338 -24.76023 -24.75968 -19.24327 -14.46643 Alpha occ. eigenvalues -- -14.40860 -14.39524 -14.38188 -14.36322 -10.33096 Alpha occ. eigenvalues -- -10.31867 -10.30665 -10.30102 -10.29684 -10.29223 Alpha occ. eigenvalues -- -10.27923 -10.27827 -10.27727 -10.27703 -10.26531 Alpha occ. eigenvalues -- -10.26512 -10.25994 -10.25591 -10.25524 -10.25340 Alpha occ. eigenvalues -- -10.25222 -10.24558 -10.23514 -10.22907 -10.21610 Alpha occ. eigenvalues -- -8.05879 -6.00513 -6.00146 -5.99914 -1.24815 Alpha occ. eigenvalues -- -1.24183 -1.11070 -1.09981 -1.02530 -0.93756 Alpha occ. eigenvalues -- -0.93194 -0.91200 -0.89647 -0.87068 -0.85921 Alpha occ. eigenvalues -- -0.85712 -0.83000 -0.79876 -0.79629 -0.77185 Alpha occ. eigenvalues -- -0.76395 -0.74012 -0.69227 -0.68182 -0.65546 Alpha occ. eigenvalues -- -0.65071 -0.63619 -0.63083 -0.62179 -0.61031 Alpha occ. eigenvalues -- -0.59760 -0.58822 -0.57038 -0.56307 -0.55236 Alpha occ. eigenvalues -- -0.54357 -0.53472 -0.52180 -0.51622 -0.50964 Alpha occ. eigenvalues -- -0.49678 -0.48483 -0.48168 -0.47710 -0.47365 Alpha occ. eigenvalues -- -0.46951 -0.46180 -0.45854 -0.45105 -0.44993 Alpha occ. eigenvalues -- -0.44159 -0.43923 -0.43470 -0.42952 -0.42664 Alpha occ. eigenvalues -- -0.42047 -0.40350 -0.40169 -0.38973 -0.38792 Alpha occ. eigenvalues -- -0.37993 -0.37899 -0.37596 -0.36410 -0.35101 Alpha occ. eigenvalues -- -0.34204 -0.33789 -0.33677 -0.32825 -0.32100 Alpha occ. eigenvalues -- -0.30253 -0.29518 -0.28898 -0.27927 -0.27230 Alpha occ. eigenvalues -- -0.26964 -0.24855 -0.19790 Alpha virt. eigenvalues -- -0.16191 -0.08078 -0.03372 -0.02315 -0.00529 Alpha virt. eigenvalues -- -0.00056 0.00642 0.00711 0.02861 0.03053 Alpha virt. eigenvalues -- 0.05302 0.05854 0.07491 0.09560 0.09698 Alpha virt. eigenvalues -- 0.10154 0.10934 0.12109 0.13400 0.13781 Alpha virt. eigenvalues -- 0.14225 0.14770 0.15240 0.15868 0.16472 Alpha virt. eigenvalues -- 0.16975 0.17158 0.17429 0.17901 0.18506 Alpha virt. eigenvalues -- 0.19457 0.19818 0.20349 0.21365 0.21904 Alpha virt. eigenvalues -- 0.22883 0.23340 0.24584 0.25170 0.26316 Alpha virt. eigenvalues -- 0.26806 0.27978 0.28825 0.29479 0.30947 Alpha virt. eigenvalues -- 0.31582 0.32499 0.33527 0.34222 0.34731 Alpha virt. eigenvalues -- 0.35657 0.36598 0.38082 0.39689 0.40030 Alpha virt. eigenvalues -- 0.40775 0.43254 0.43949 0.44714 0.46554 Alpha virt. eigenvalues -- 0.47511 0.47983 0.49061 0.49174 0.49537 Alpha virt. eigenvalues -- 0.50186 0.51020 0.51869 0.52740 0.53259 Alpha virt. eigenvalues -- 0.53353 0.53661 0.54067 0.54480 0.55205 Alpha virt. eigenvalues -- 0.55868 0.56049 0.57052 0.57117 0.57393 Alpha virt. eigenvalues -- 0.58203 0.58869 0.59029 0.59492 0.59598 Alpha virt. eigenvalues -- 0.60116 0.61073 0.61811 0.62158 0.62195 Alpha virt. eigenvalues -- 0.63497 0.64002 0.64686 0.65276 0.66060 Alpha virt. eigenvalues -- 0.66175 0.66348 0.66592 0.67109 0.68057 Alpha virt. eigenvalues -- 0.70103 0.70191 0.70575 0.71259 0.71912 Alpha virt. eigenvalues -- 0.72287 0.72531 0.73537 0.74242 0.75290 Alpha virt. eigenvalues -- 0.75833 0.76694 0.77125 0.77401 0.78004 Alpha virt. eigenvalues -- 0.78538 0.78677 0.79315 0.79954 0.80626 Alpha virt. eigenvalues -- 0.81507 0.82171 0.82689 0.82970 0.83436 Alpha virt. eigenvalues -- 0.84187 0.84554 0.85230 0.85757 0.86290 Alpha virt. eigenvalues -- 0.86673 0.87401 0.87844 0.88223 0.88532 Alpha virt. eigenvalues -- 0.89664 0.89810 0.90174 0.91169 0.92134 Alpha virt. eigenvalues -- 0.92534 0.93659 0.94115 0.94772 0.95796 Alpha virt. eigenvalues -- 0.96721 0.97706 0.98491 0.99146 1.00364 Alpha virt. eigenvalues -- 1.00932 1.02134 1.03586 1.04984 1.05611 Alpha virt. eigenvalues -- 1.07220 1.09729 1.10649 1.11069 1.12193 Alpha virt. eigenvalues -- 1.12691 1.14771 1.15746 1.15973 1.17596 Alpha virt. eigenvalues -- 1.19018 1.19846 1.20995 1.21907 1.22108 Alpha virt. eigenvalues -- 1.23283 1.23519 1.24434 1.25081 1.27184 Alpha virt. eigenvalues -- 1.27451 1.28931 1.29641 1.30205 1.30910 Alpha virt. eigenvalues -- 1.31311 1.33063 1.34301 1.34945 1.35276 Alpha virt. eigenvalues -- 1.35801 1.36181 1.36603 1.37239 1.37946 Alpha virt. eigenvalues -- 1.38657 1.39772 1.40616 1.41810 1.42159 Alpha virt. eigenvalues -- 1.43351 1.44002 1.45447 1.46198 1.46801 Alpha virt. eigenvalues -- 1.47046 1.48362 1.49299 1.49497 1.50410 Alpha virt. eigenvalues -- 1.51315 1.51776 1.52789 1.53936 1.54606 Alpha virt. eigenvalues -- 1.57242 1.58133 1.61000 1.61812 1.63521 Alpha virt. eigenvalues -- 1.65953 1.66520 1.68289 1.69893 1.71294 Alpha virt. eigenvalues -- 1.72125 1.74170 1.74977 1.75912 1.76368 Alpha virt. eigenvalues -- 1.76725 1.77992 1.78700 1.79459 1.80272 Alpha virt. eigenvalues -- 1.81113 1.81631 1.82727 1.82991 1.83845 Alpha virt. eigenvalues -- 1.84955 1.86359 1.87317 1.87838 1.88096 Alpha virt. eigenvalues -- 1.88526 1.90551 1.90760 1.91356 1.91754 Alpha virt. eigenvalues -- 1.92498 1.92756 1.94249 1.94632 1.95289 Alpha virt. eigenvalues -- 1.95660 1.96373 1.96482 1.97829 1.99260 Alpha virt. eigenvalues -- 1.99846 2.00764 2.01938 2.02246 2.02871 Alpha virt. eigenvalues -- 2.04137 2.04605 2.05537 2.05571 2.06553 Alpha virt. eigenvalues -- 2.07950 2.08814 2.09463 2.10145 2.11044 Alpha virt. eigenvalues -- 2.12289 2.12638 2.14634 2.15806 2.16361 Alpha virt. eigenvalues -- 2.18620 2.19510 2.21523 2.22287 2.23803 Alpha virt. eigenvalues -- 2.24029 2.25042 2.25909 2.27132 2.27757 Alpha virt. eigenvalues -- 2.27950 2.29474 2.30177 2.30636 2.30876 Alpha virt. eigenvalues -- 2.31794 2.32170 2.33858 2.35154 2.36049 Alpha virt. eigenvalues -- 2.37309 2.38164 2.38387 2.39133 2.39696 Alpha virt. eigenvalues -- 2.40978 2.42282 2.43015 2.43990 2.44491 Alpha virt. eigenvalues -- 2.46692 2.46992 2.47765 2.48682 2.49020 Alpha virt. eigenvalues -- 2.49506 2.50989 2.51448 2.52525 2.52801 Alpha virt. eigenvalues -- 2.54429 2.54928 2.56502 2.57629 2.59257 Alpha virt. eigenvalues -- 2.59612 2.60194 2.61296 2.62628 2.63308 Alpha virt. eigenvalues -- 2.63451 2.63661 2.63872 2.65407 2.66232 Alpha virt. eigenvalues -- 2.66800 2.67964 2.69336 2.70009 2.70396 Alpha virt. eigenvalues -- 2.71674 2.74181 2.76278 2.76795 2.78046 Alpha virt. eigenvalues -- 2.80527 2.81846 2.82522 2.82991 2.83020 Alpha virt. eigenvalues -- 2.84505 2.86997 2.88709 2.90417 2.93422 Alpha virt. eigenvalues -- 2.95233 2.95595 2.97156 2.98443 3.03958 Alpha virt. eigenvalues -- 3.04425 3.06447 3.07323 3.08935 3.12280 Alpha virt. eigenvalues -- 3.14220 3.16345 3.18261 3.18687 3.20964 Alpha virt. eigenvalues -- 3.24649 3.26347 3.30379 3.32793 3.35459 Alpha virt. eigenvalues -- 3.38521 3.40739 3.41774 3.43710 3.44567 Alpha virt. eigenvalues -- 3.49075 3.50778 3.51260 3.57335 3.67371 Alpha virt. eigenvalues -- 3.79927 3.83168 3.94562 4.03783 4.04940 Alpha virt. eigenvalues -- 4.05953 4.08914 4.11382 4.12727 4.14690 Alpha virt. eigenvalues -- 4.14997 4.17234 4.18753 4.22338 4.22892 Alpha virt. eigenvalues -- 4.28822 4.32485 4.34304 4.38519 4.41677 Alpha virt. eigenvalues -- 4.42240 4.43101 4.47042 4.53708 4.62656 Alpha virt. eigenvalues -- 4.64695 4.70999 4.78368 4.90464 5.23105 Alpha virt. eigenvalues -- 5.54610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288462 -0.000000 -0.000003 0.022715 -0.000440 0.000000 2 F -0.000000 9.091860 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.126119 0.000009 0.000001 -0.000000 4 O 0.022715 0.000000 0.000009 8.205433 0.286411 -0.000049 5 H -0.000440 0.000000 0.000001 0.286411 0.389505 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000004 6.748796 7 N 0.000000 0.000000 -0.000067 0.000107 0.000001 -0.065068 8 N -0.000034 -0.000000 -0.000348 -0.001994 -0.000220 -0.076453 9 N -0.073958 -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 0.446732 12 C 0.000002 -0.000000 -0.000009 0.003533 -0.000305 0.507888 13 C 0.000006 0.000000 -0.003221 -0.068015 0.008633 0.005664 14 C -0.002496 -0.000020 -0.001623 0.197099 -0.025609 -0.000048 15 C 0.000913 0.004270 -0.062458 -0.035592 -0.005526 -0.000078 16 C -0.000027 -0.040619 0.002140 -0.004246 0.004606 -0.000198 17 C -0.000010 0.277706 0.000067 0.000924 -0.000046 -0.000011 18 C 0.000001 -0.042147 0.002013 -0.000008 -0.000034 0.000000 19 C -0.000003 0.004074 -0.039247 -0.000080 0.000012 0.000001 20 C -0.000071 0.000062 0.251044 0.002494 0.000412 0.000010 21 C -0.077422 0.000000 -0.002664 -0.055728 -0.003953 -0.000001 22 C 0.262070 0.000000 0.000778 -0.008288 0.001352 0.000000 23 C 0.297690 0.000000 0.000000 0.000596 -0.000166 0.000000 24 C -0.074529 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001884 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000148 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000152 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042192 33 H 0.000035 -0.000000 0.000000 0.004246 -0.000158 -0.030330 34 H -0.000076 -0.000739 -0.000014 0.007642 0.000929 0.000008 35 H -0.000000 0.000016 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004453 -0.000000 0.018160 0.002696 -0.000038 -0.000000 37 H -0.028539 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000095 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.012964 0.002855 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0.000321 0.000293 16 C -0.000687 0.004036 0.000000 0.000000 0.000141 0.001669 17 C 0.000041 -0.000128 -0.000000 0.000000 0.000080 0.000016 18 C -0.000042 0.000030 0.000000 0.000000 -0.000003 0.000002 19 C -0.000048 -0.000221 -0.000001 0.000000 -0.000008 -0.000012 20 C 0.003387 -0.001964 -0.000022 0.000000 0.000058 -0.000029 21 C -0.000118 0.004986 -0.049696 0.000000 0.000000 0.000253 22 C -0.000001 -0.000008 0.378651 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113184 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.459676 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063942 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005109 -0.000087 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000120 -0.000136 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.096228 0.000000 0.000000 29 C -0.000000 0.000000 0.000654 -0.000064 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009929 -0.000086 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.875740 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0.001105 0.005220 -0.041223 0.242359 -0.041351 0.004805 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004830 0.002323 0.000072 0.000001 0.000001 -0.000182 38 H -0.035888 0.371884 -0.031594 0.003389 0.000516 0.004477 39 H 0.002631 -0.029153 0.378930 -0.037293 0.003874 0.000545 40 H 0.002743 0.000498 0.003942 -0.038529 0.379843 -0.028663 41 H -0.037488 0.004370 0.000457 0.003358 -0.033073 0.376905 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000035 -0.000076 -0.000000 0.004453 2 F 0.000000 -0.000000 -0.000000 -0.000739 0.000016 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.018160 4 O 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-0.037488 0.000000 26 C 0.002323 0.371884 -0.029153 0.000498 0.004370 0.000000 27 C 0.000072 -0.031594 0.378930 0.003942 0.000457 -0.000000 28 C 0.000001 0.003389 -0.037293 -0.038529 0.003358 0.000000 29 C 0.000001 0.000516 0.003874 0.379843 -0.033073 0.000000 30 C -0.000182 0.004477 0.000545 -0.028663 0.376905 -0.000000 31 C 0.000000 -0.000207 -0.005263 -0.005459 -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 -0.000095 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 0.000078 0.000496 37 H 0.462121 0.002596 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002596 0.548481 -0.004299 0.000015 -0.000133 0.000000 39 H -0.000002 -0.004299 0.520094 -0.000132 0.000014 0.000000 40 H 0.000000 0.000015 -0.000132 0.518018 -0.003993 0.000000 41 H -0.000008 -0.000133 0.000014 -0.003993 0.511481 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486376 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017987 43 1 S 0.000979 2 F -0.000000 3 F 0.000142 4 O -0.001510 5 H -0.000308 6 N 0.000118 7 N 0.002587 8 N -0.037347 9 N -0.000026 10 N 0.000000 11 C -0.000217 12 C -0.000822 13 C 0.384980 14 C -0.041866 15 C 0.005985 16 C 0.000010 17 C -0.000000 18 C -0.000000 19 C -0.000001 20 C 0.000015 21 C -0.002168 22 C 0.001066 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 0.001084 34 H -0.000007 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017987 43 H 0.523112 Mulliken charges: 1 1 S 0.378009 2 F -0.294465 3 F -0.303776 4 O -0.561515 5 H 0.345137 6 N -0.494628 7 N -0.273536 8 N -0.300047 9 N -0.497949 10 N -0.501102 11 C 0.193467 12 C 0.279891 13 C -0.071843 14 C 0.151237 15 C -0.008899 16 C -0.229960 17 C 0.358300 18 C -0.217888 19 C -0.123728 20 C 0.319525 21 C -0.093202 22 C 0.048042 23 C -0.371253 24 C 0.291275 25 C 0.054416 26 C -0.150874 27 C -0.113776 28 C 0.053454 29 C -0.107766 30 C -0.132950 31 C 0.275433 32 H 0.158665 33 H 0.175835 34 H 0.152244 35 H 0.158933 36 H 0.208705 37 H 0.206204 38 H 0.147053 39 H 0.169666 40 H 0.171364 41 H 0.173505 42 H 0.196742 43 H 0.182054 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.378009 2 F -0.294465 3 F -0.303776 4 O -0.216378 6 N -0.494628 7 N -0.273536 8 N -0.300047 9 N -0.497949 10 N -0.501102 11 C 0.352131 12 C 0.455726 13 C 0.306953 14 C 0.151237 15 C -0.008899 16 C -0.077715 17 C 0.358300 18 C -0.058954 19 C -0.123728 20 C 0.319525 21 C 0.115502 22 C 0.048042 23 C -0.165049 24 C 0.291275 25 C 0.054416 26 C -0.003821 27 C 0.055890 28 C 0.053454 29 C 0.063598 30 C 0.040555 31 C 0.275433 APT charges: 1 1 S 0.244220 2 F -0.698491 3 F -0.314410 4 O -0.448328 5 H 0.192207 6 N -0.541744 7 N -0.264307 8 N -0.372171 9 N -0.131863 10 N -0.489711 11 C 0.255449 12 C 0.376007 13 C 0.485115 14 C 0.129827 15 C 0.237049 16 C -0.233563 17 C 0.709348 18 C 0.398059 19 C -0.585086 20 C 0.133658 21 C 0.302626 22 C 0.079623 23 C -0.531422 24 C 0.046300 25 C 0.189699 26 C -0.161490 27 C 0.040447 28 C -0.059127 29 C 0.013014 30 C -0.189446 31 C 0.368668 32 H 0.070670 33 H 0.104389 34 H 0.099284 35 H -0.001699 36 H 0.064472 37 H 0.142426 38 H 0.077453 39 H 0.056182 40 H 0.058987 41 H 0.104693 42 H 0.056455 43 H -0.013467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.244220 2 F -0.698491 3 F -0.314410 4 O -0.256122 6 N -0.541744 7 N -0.264307 8 N -0.372171 9 N -0.131863 10 N -0.489711 11 C 0.326119 12 C 0.480396 13 C 0.528102 14 C 0.129827 15 C 0.237049 16 C -0.134279 17 C 0.709348 18 C 0.396360 19 C -0.585086 20 C 0.133658 21 C 0.367098 22 C 0.079623 23 C -0.388996 24 C 0.046300 25 C 0.189699 26 C -0.084038 27 C 0.096629 28 C -0.059127 29 C 0.072001 30 C -0.084753 31 C 0.368668 Electronic spatial extent (au): = 101903.3088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1580 Y= -6.5523 Z= 3.3548 Tot= 7.3629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.8835 YY= -271.3634 ZZ= -207.1051 XY= -8.1266 XZ= 28.9469 YZ= -41.5678 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.9005 YY= -50.5794 ZZ= 13.6789 XY= -8.1266 XZ= 28.9469 YZ= -41.5678 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.5523 YYY= -5100.9178 ZZZ= -5258.1818 XYY= -496.8367 XXY= -1393.9202 XXZ= -1177.4831 XZZ= -28.8611 YZZ= -2344.7972 YYZ= -1951.3865 XYZ= 151.5719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7832.4849 YYYY= -74647.2655 ZZZZ= -108722.3702 XXXY= -8330.9402 XXXZ= -5509.5455 YYYX= -9708.4514 YYYZ= -36232.0410 ZZZX= -1876.1981 ZZZY= -50734.2038 XXYY= -12281.5968 XXZZ= -12658.7683 YYZZ= -34863.5437 XXYZ= -9135.8542 YYXZ= -1112.3464 ZZXY= -510.0646 N-N= 2.801221089576D+03 E-N=-9.707666286332D+03 KE= 1.741024383114D+03 Exact polarizability: 195.604 -45.049 380.480 -7.127-157.124 853.166 Approx polarizability: 335.211-269.1941368.934 314.518********2386.680 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8187 -0.0022 -0.0017 -0.0010 2.0503 3.9053 Low frequencies --- 14.5244 16.2505 27.5570 Diagonal vibrational polarizability: 175.1714404 116.7387757 154.1373794 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 -- 14.5034 16.2056 27.5512 Red. masses -- 7.0485 4.5093 8.1970 Frc consts -- 0.0009 0.0007 0.0037 IR Inten -- 0.5333 0.1137 1.9320 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.01 -0.03 0.00 -0.01 0.18 0.07 0.02 2 9 -0.13 0.00 0.20 0.06 -0.06 -0.07 0.00 0.06 -0.06 3 9 0.10 -0.02 -0.01 -0.08 0.01 0.00 -0.05 0.08 -0.02 4 8 0.10 -0.02 0.00 -0.00 0.01 0.00 -0.06 0.08 0.00 5 1 0.10 -0.03 0.03 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 -0.01 -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 -0.08 0.00 0.03 0.03 -0.04 -0.06 0.01 9 7 0.09 -0.01 0.00 -0.04 -0.00 -0.00 0.03 0.05 0.01 10 7 -0.17 0.04 -0.09 0.12 0.01 0.04 -0.19 -0.13 0.00 11 6 -0.08 0.04 -0.09 0.04 0.04 0.04 -0.07 -0.26 -0.02 12 6 -0.00 0.01 -0.10 0.03 0.04 0.03 0.00 -0.12 0.13 13 6 0.08 -0.01 -0.06 -0.02 0.03 0.02 -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 0.02 -0.04 -0.05 -0.01 0.06 -0.05 18 6 -0.07 -0.00 0.16 -0.01 -0.05 -0.06 -0.00 0.06 -0.06 19 6 -0.01 -0.01 0.11 -0.04 -0.03 -0.04 -0.02 0.07 -0.05 20 6 0.05 -0.02 0.05 -0.05 -0.01 -0.02 -0.04 0.07 -0.03 21 6 0.13 -0.02 0.01 -0.05 0.01 -0.00 -0.03 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 -0.01 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 -0.05 -0.22 -0.03 -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 0.09 0.03 -0.02 0.25 0.02 0.07 0.05 -0.03 0.06 30 6 0.13 0.02 -0.00 0.21 0.02 0.06 0.11 0.01 0.06 31 6 -0.13 0.04 -0.07 0.08 0.00 0.03 -0.12 -0.10 0.01 32 1 -0.13 0.05 -0.10 0.05 0.04 0.04 -0.10 -0.35 -0.07 33 1 0.03 0.01 -0.11 0.04 0.04 0.03 0.05 -0.06 0.23 34 1 -0.03 -0.01 0.10 0.04 -0.03 -0.03 -0.02 0.07 -0.02 35 1 -0.11 -0.00 0.22 0.00 -0.06 -0.08 0.02 0.06 -0.09 36 1 0.16 -0.03 0.02 -0.06 0.01 -0.00 -0.09 0.09 -0.02 37 1 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.31 0.03 0.04 38 1 -0.29 -0.02 -0.07 -0.43 -0.05 -0.09 -0.05 -0.03 -0.05 39 1 -0.36 0.00 -0.10 -0.35 -0.04 -0.08 -0.15 -0.08 -0.05 40 1 0.20 0.04 -0.01 0.43 0.04 0.11 0.07 -0.03 0.09 41 1 0.27 0.02 0.02 0.36 0.03 0.10 0.17 0.03 0.09 42 1 0.08 -0.02 -0.05 -0.04 0.04 0.02 -0.05 0.07 -0.11 43 1 0.11 -0.02 -0.09 -0.02 0.04 0.03 -0.05 0.11 0.03 4 5 6 A A A Frequencies -- 31.0012 41.6549 44.8024 Red. masses -- 8.1559 6.7538 9.6964 Frc consts -- 0.0046 0.0069 0.0115 IR Inten -- 0.4566 0.9029 1.4353 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 -0.20 0.08 0.05 0.10 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 -0.04 -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 0.02 -0.01 -0.02 0.04 0.00 0.00 0.01 9 7 -0.02 0.03 -0.04 -0.07 -0.04 -0.03 -0.01 -0.12 -0.01 10 7 0.13 -0.06 0.02 -0.03 0.07 -0.05 0.03 0.26 -0.15 11 6 0.13 -0.15 0.01 0.30 0.06 0.12 -0.06 -0.04 -0.01 12 6 0.26 -0.04 0.15 -0.07 -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 -0.00 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 -0.00 -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 0.02 0.16 21 6 0.03 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 -0.13 -0.01 23 6 -0.13 0.02 -0.09 0.16 -0.03 0.04 0.06 -0.12 0.02 24 6 -0.07 0.02 -0.06 0.04 -0.03 0.01 0.02 -0.12 -0.00 25 6 -0.05 0.00 -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 -0.01 0.02 -0.00 0.01 0.06 -0.00 28 6 0.03 -0.03 -0.02 0.01 0.02 -0.02 0.02 0.07 -0.08 29 6 -0.02 -0.01 -0.02 0.03 0.00 -0.03 0.02 0.01 -0.13 30 6 -0.06 0.00 -0.03 0.05 -0.02 -0.02 0.02 -0.06 -0.10 31 6 0.08 -0.04 0.00 -0.01 0.04 -0.04 0.02 0.17 -0.11 32 1 0.10 -0.23 -0.03 0.48 0.10 0.17 -0.14 -0.05 -0.04 33 1 0.35 0.01 0.24 -0.25 -0.02 -0.09 0.30 0.01 0.10 34 1 -0.03 0.02 0.04 -0.18 0.02 0.00 0.11 0.06 -0.16 35 1 -0.21 -0.01 0.17 -0.05 0.08 0.01 -0.09 0.12 0.16 36 1 0.05 0.04 -0.02 -0.18 -0.03 -0.05 -0.06 -0.10 0.04 37 1 -0.18 0.02 -0.11 0.27 -0.03 0.07 0.09 -0.11 0.03 38 1 0.00 -0.00 -0.07 -0.01 -0.01 0.02 -0.00 -0.02 0.08 39 1 0.07 -0.03 -0.04 -0.03 0.03 0.00 0.00 0.11 0.04 40 1 -0.02 -0.02 -0.00 0.04 0.01 -0.05 0.02 0.02 -0.19 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 -- 57.0569 62.5259 86.3572 Red. masses -- 7.5678 8.0904 8.2046 Frc consts -- 0.0145 0.0186 0.0360 IR Inten -- 0.1501 0.9500 0.2071 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 -0.06 0.08 -0.03 0.00 -0.04 -0.08 0.11 3 9 -0.15 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 0.04 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 0.22 -0.05 -0.02 0.07 0.02 0.05 8 7 -0.00 -0.03 -0.04 0.01 -0.02 -0.03 0.02 0.08 0.10 9 7 0.16 0.03 0.03 -0.09 0.01 -0.03 0.02 -0.09 0.04 10 7 -0.21 -0.05 -0.04 0.29 0.01 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.05 0.00 0.09 -0.09 -0.02 -0.07 -0.05 0.07 12 6 -0.16 -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 0.02 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 0.03 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 -0.00 -0.02 -0.00 0.03 -0.01 0.03 0.00 -0.03 0.03 18 6 -0.12 -0.02 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 0.01 0.04 0.04 0.01 -0.02 0.05 0.05 22 6 0.06 0.02 0.00 0.03 0.02 -0.01 -0.01 -0.02 0.01 23 6 -0.10 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 0.12 0.03 0.02 -0.16 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.12 0.02 0.01 -0.16 -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 0.08 0.02 0.03 -0.13 -0.01 -0.04 0.06 -0.08 -0.08 30 6 0.13 0.03 0.03 -0.19 -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 -0.06 0.03 0.21 -0.13 -0.01 -0.06 -0.12 0.04 33 1 -0.36 -0.03 -0.09 -0.44 -0.03 -0.04 -0.23 0.08 0.19 34 1 0.15 -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 0.10 37 1 -0.22 0.03 -0.06 0.09 -0.00 -0.02 -0.05 -0.15 -0.12 38 1 0.14 0.03 0.01 -0.17 -0.01 -0.07 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.00 -0.07 -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 0.06 -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 -- 104.3440 128.5818 138.9995 Red. masses -- 6.6814 7.6257 9.5703 Frc consts -- 0.0429 0.0743 0.1089 IR Inten -- 2.4198 1.5543 0.5865 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 -0.16 0.01 0.09 3 9 -0.11 0.04 0.08 0.08 0.04 -0.17 -0.19 -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 -0.01 -0.00 -0.16 -0.07 -0.02 0.11 0.01 0.01 0.16 8 7 -0.12 0.03 -0.15 -0.01 -0.09 0.05 0.10 -0.02 0.14 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.27 0.00 0.01 10 7 0.09 0.09 0.04 0.16 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 0.01 -0.02 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.02 0.03 -0.03 0.02 -0.02 -0.05 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 0.09 -0.00 -0.11 19 6 0.12 0.01 -0.15 -0.13 -0.00 0.04 0.07 -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 -0.01 0.07 0.06 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.12 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 -0.06 0.03 0.07 0.07 -0.06 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.09 -0.00 -0.10 0.09 -0.12 28 6 -0.07 -0.02 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 0.28 -0.05 -0.09 -0.05 0.13 0.09 -0.19 0.06 0.11 33 1 -0.03 0.03 -0.07 0.11 -0.09 -0.09 0.05 -0.02 0.08 34 1 -0.18 0.02 0.16 0.11 0.01 -0.07 -0.02 -0.01 -0.04 35 1 0.27 0.02 -0.31 -0.21 -0.03 0.13 0.16 0.01 -0.18 36 1 0.15 -0.02 0.10 0.15 0.08 0.01 0.08 -0.03 -0.00 37 1 -0.17 -0.03 -0.00 -0.04 -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 -0.05 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 -0.29 0.03 -0.07 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9764 163.2880 173.6856 Red. masses -- 8.3732 8.8808 9.5984 Frc consts -- 0.1170 0.1395 0.1706 IR Inten -- 7.5485 8.6825 0.9341 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.10 -0.07 -0.02 0.09 -0.01 0.01 -0.11 0.10 2 9 -0.03 -0.09 0.18 -0.17 0.13 -0.03 -0.12 -0.05 0.11 3 9 -0.16 0.07 0.23 -0.09 -0.19 0.16 -0.12 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 -0.18 -0.04 0.08 -0.04 6 7 0.09 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 -0.07 -0.01 10 7 -0.09 0.07 -0.12 0.03 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 0.02 0.03 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.05 0.06 0.00 0.11 -0.09 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 0.03 -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 -0.03 -0.08 0.02 -0.08 19 6 0.08 0.00 -0.03 0.05 -0.03 0.01 -0.06 0.04 -0.11 20 6 -0.00 0.03 0.07 -0.00 -0.13 -0.01 0.03 0.13 -0.12 21 6 0.02 0.09 0.00 -0.03 -0.00 -0.08 0.04 -0.11 -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 -0.04 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 -0.03 -0.07 0.02 -0.05 -0.03 -0.03 0.01 0.08 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 0.09 -0.03 0.00 -0.06 -0.11 0.16 0.00 -0.01 0.11 30 6 -0.00 -0.01 -0.02 -0.02 0.00 0.13 -0.04 0.00 0.09 31 6 0.05 -0.04 -0.04 -0.03 -0.07 0.07 -0.01 0.02 0.12 32 1 -0.00 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 -0.03 -0.08 -0.19 0.27 0.10 -0.18 35 1 0.16 -0.06 -0.11 0.07 0.06 -0.01 -0.16 -0.00 -0.01 36 1 0.04 0.09 -0.03 -0.06 0.01 -0.14 0.01 -0.11 0.00 37 1 0.07 0.03 -0.10 0.01 0.11 -0.01 -0.08 -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 -0.04 -0.02 -0.23 -0.05 0.03 -0.01 0.09 40 1 0.11 -0.04 0.04 -0.09 -0.13 0.23 0.01 -0.00 0.11 41 1 -0.03 0.00 -0.02 -0.03 0.08 0.18 -0.06 0.02 0.10 42 1 0.16 -0.23 0.08 -0.03 0.08 -0.02 0.17 -0.11 0.06 43 1 -0.06 -0.31 -0.03 0.06 0.11 0.04 0.02 -0.16 0.02 16 17 18 A A A Frequencies -- 191.7586 220.0161 239.5098 Red. masses -- 7.5289 7.2006 6.9841 Frc consts -- 0.1631 0.2054 0.2361 IR Inten -- 0.9442 4.9818 2.4511 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 0.01 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 -0.01 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 -0.04 -0.00 -0.06 0.06 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.16 -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 -0.02 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 0.21 -0.26 0.01 0.18 17 6 0.06 -0.02 0.04 -0.04 0.01 0.07 -0.08 0.01 0.03 18 6 0.04 -0.02 0.03 0.02 0.01 -0.02 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 -0.14 -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 -0.04 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 -0.00 -0.05 0.02 -0.01 0.03 0.22 -0.11 -0.12 34 1 0.12 0.02 0.03 -0.22 0.05 0.27 -0.33 0.01 0.22 35 1 -0.01 -0.04 0.07 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 -0.02 -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 0.07 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 -0.00 0.06 -0.01 -0.09 0.08 19 20 21 A A A Frequencies -- 274.5170 284.7069 292.2013 Red. masses -- 10.4880 6.2710 6.7300 Frc consts -- 0.4657 0.2995 0.3386 IR Inten -- 2.4154 2.0337 2.3536 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 -0.05 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 0.40 -0.11 0.03 0.11 0.32 -0.10 -0.09 5 1 0.23 -0.08 0.19 -0.13 0.15 -0.04 0.37 -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 0.09 0.03 -0.06 -0.16 -0.06 0.13 8 7 0.02 -0.11 -0.01 0.12 0.05 -0.02 -0.22 -0.13 0.03 9 7 -0.13 -0.00 0.04 0.05 0.00 0.03 0.11 0.02 0.02 10 7 0.10 -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 0.07 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 0.02 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 0.07 0.01 0.05 -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 0.12 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 -0.02 -0.18 -0.03 -0.07 -0.11 -0.01 -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 0.13 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 -0.03 0.01 -0.08 0.01 -0.00 -0.02 0.01 0.02 -0.02 36 1 -0.04 0.07 0.16 0.17 0.00 0.11 -0.09 -0.03 -0.12 37 1 -0.09 0.02 0.16 0.47 0.03 0.21 0.17 0.01 -0.00 38 1 0.16 -0.03 -0.05 -0.31 -0.04 -0.12 -0.19 -0.02 -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 -0.05 -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 0.00 -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 -- 312.3124 342.5321 354.6947 Red. masses -- 10.3566 7.2301 4.9603 Frc consts -- 0.5952 0.4998 0.3677 IR Inten -- 3.3195 8.2472 7.8108 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.18 0.00 0.06 -0.05 -0.03 -0.00 0.01 2 9 -0.02 0.06 -0.03 -0.06 0.14 -0.06 -0.05 0.00 -0.03 3 9 -0.03 0.02 -0.03 -0.06 0.26 -0.09 0.02 -0.14 0.01 4 8 -0.02 0.04 0.34 -0.10 -0.23 0.01 0.02 0.13 -0.18 5 1 -0.02 0.13 -0.10 -0.12 -0.15 0.05 0.01 0.18 -0.08 6 7 0.02 0.01 0.02 -0.02 -0.02 0.11 0.03 0.02 0.05 7 7 -0.04 -0.00 0.03 0.00 0.08 -0.08 -0.09 -0.01 0.06 8 7 -0.06 -0.01 0.01 -0.02 0.14 -0.02 -0.11 -0.02 0.02 9 7 0.02 -0.13 -0.19 -0.09 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.00 0.02 0.03 -0.00 -0.01 11 6 0.01 0.01 0.03 0.01 -0.03 -0.01 0.02 0.02 0.07 12 6 -0.03 -0.01 0.01 -0.04 0.11 0.11 -0.08 -0.02 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 0.03 -0.24 0.03 0.09 0.08 0.02 15 6 0.01 -0.01 0.00 0.05 -0.07 0.05 -0.01 0.02 -0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.02 0.01 -0.00 -0.04 17 6 -0.01 -0.00 0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.03 18 6 0.01 -0.00 -0.01 0.05 -0.05 0.01 -0.02 -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 -0.00 -0.02 21 6 0.10 0.04 0.01 0.22 -0.12 0.01 0.34 0.00 0.12 22 6 0.05 -0.16 -0.16 -0.02 0.04 0.01 -0.00 0.00 0.01 23 6 0.09 -0.07 -0.12 0.06 0.02 -0.03 0.09 -0.00 0.04 24 6 0.03 -0.03 -0.12 -0.04 0.01 -0.02 -0.06 -0.00 -0.00 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.01 -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 0.16 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.14 0.08 0.03 -0.03 0.01 0.03 0.01 0.01 31 6 -0.06 -0.03 0.22 -0.03 0.02 -0.01 -0.04 -0.01 -0.02 32 1 0.03 0.03 0.05 0.05 -0.13 -0.05 0.08 0.03 0.10 33 1 -0.04 -0.01 0.00 -0.08 0.17 0.21 -0.11 -0.02 0.01 34 1 -0.03 -0.02 0.01 0.01 -0.05 0.03 0.05 -0.00 -0.07 35 1 0.03 -0.02 -0.05 0.08 -0.04 -0.01 0.02 -0.02 -0.10 36 1 0.11 0.02 0.17 0.50 -0.11 -0.09 0.65 -0.01 0.23 37 1 0.13 -0.05 -0.09 0.14 0.01 -0.03 0.23 -0.00 0.08 38 1 0.02 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 -0.05 0.02 0.20 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.06 0.29 0.19 0.05 -0.04 0.00 0.06 0.01 0.01 42 1 0.06 -0.00 -0.01 -0.17 -0.07 0.19 0.19 -0.04 0.03 43 1 0.02 -0.01 -0.00 0.09 -0.10 -0.10 0.02 -0.10 -0.03 25 26 27 A A A Frequencies -- 369.9470 392.8529 399.7752 Red. masses -- 7.8815 2.8779 2.9853 Frc consts -- 0.6355 0.2617 0.2811 IR Inten -- 2.1296 13.0041 2.8851 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 0.02 -0.01 2 9 0.05 -0.01 -0.20 -0.06 0.09 -0.04 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 0.05 -0.07 -0.02 -0.11 0.09 5 1 -0.00 0.04 0.11 -0.09 0.09 0.28 -0.01 -0.11 -0.27 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 0.05 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 -0.03 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 0.02 0.02 12 6 -0.01 -0.00 0.00 0.03 -0.07 -0.04 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 0.02 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 0.07 0.06 -0.09 0.00 -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 0.03 -0.08 0.03 0.02 0.05 -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 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 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 0.01 0.01 0.01 -0.05 0.10 0.05 -0.05 0.06 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 0.00 36 1 0.03 0.01 0.01 0.02 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 0.01 -0.00 -0.01 41 1 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.02 0.01 42 1 0.04 -0.01 0.01 -0.33 0.27 -0.40 -0.41 0.23 -0.33 43 1 0.02 -0.02 -0.01 0.10 0.54 0.16 0.10 0.48 0.12 28 29 30 A A A Frequencies -- 406.4326 445.2653 448.1635 Red. masses -- 2.9427 6.3493 5.7523 Frc consts -- 0.2864 0.7417 0.6807 IR Inten -- 0.0017 36.8607 96.5760 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.01 0.06 -0.08 0.01 -0.02 0.02 2 9 -0.00 0.01 -0.00 -0.08 -0.08 -0.06 -0.14 -0.17 -0.11 3 9 0.00 0.00 -0.00 0.10 0.06 0.05 0.18 0.07 0.13 4 8 0.00 0.01 -0.01 0.06 -0.02 -0.04 0.05 -0.00 0.06 5 1 0.00 0.00 0.03 0.09 -0.13 -0.29 0.05 -0.10 0.67 6 7 0.00 -0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.01 7 7 0.00 0.00 -0.00 0.04 0.00 -0.04 -0.00 0.01 0.01 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.00 0.01 0.00 9 7 0.00 -0.00 0.00 0.01 -0.11 0.18 -0.02 0.04 -0.08 10 7 0.00 0.00 -0.00 0.07 0.03 -0.05 -0.05 -0.00 0.02 11 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.00 0.00 0.01 12 6 -0.00 0.00 0.00 0.04 0.01 -0.02 -0.00 0.01 0.01 13 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.01 -0.02 -0.01 14 6 -0.00 0.01 -0.00 -0.06 -0.01 0.06 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.07 0.03 0.06 -0.04 0.08 -0.02 16 6 0.00 -0.01 0.00 0.02 0.07 -0.08 -0.05 0.12 -0.08 17 6 0.00 -0.01 0.00 -0.06 -0.01 -0.10 -0.09 -0.02 -0.19 18 6 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.01 0.01 -0.09 19 6 -0.00 -0.00 0.00 0.04 -0.10 0.01 -0.05 -0.12 0.11 20 6 -0.00 0.00 0.00 0.02 0.03 0.11 0.05 0.09 0.17 21 6 -0.02 0.00 -0.00 -0.07 -0.01 0.10 0.05 0.01 -0.03 22 6 0.01 -0.00 0.00 0.01 0.01 0.14 -0.02 0.00 -0.06 23 6 -0.01 -0.00 -0.00 0.09 -0.16 0.01 -0.05 0.05 -0.01 24 6 -0.01 -0.00 -0.00 -0.06 -0.15 0.09 0.04 0.04 -0.04 25 6 0.01 0.00 0.00 -0.15 0.12 -0.03 0.11 -0.04 0.01 26 6 -0.20 -0.02 -0.05 0.01 0.11 -0.07 -0.00 -0.03 0.01 27 6 0.20 0.02 0.05 0.09 0.01 -0.04 -0.07 -0.00 -0.00 28 6 0.00 -0.00 -0.00 -0.04 -0.03 -0.03 0.03 0.01 0.02 29 6 -0.20 -0.02 -0.05 0.06 0.09 0.07 -0.05 -0.04 -0.03 30 6 0.21 0.02 0.05 -0.02 0.17 0.00 0.01 -0.06 -0.01 31 6 -0.00 -0.00 -0.00 -0.12 -0.14 -0.03 0.09 0.06 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.00 -0.00 0.01 33 1 -0.00 0.00 0.00 0.06 0.01 -0.01 -0.01 0.01 0.02 34 1 0.00 -0.01 0.01 0.08 0.07 -0.10 -0.02 0.12 0.08 35 1 0.00 -0.01 0.00 0.01 0.12 0.04 0.11 0.19 -0.05 36 1 -0.04 0.00 -0.00 -0.09 -0.00 0.07 0.09 0.01 -0.00 37 1 0.02 -0.00 0.00 0.17 -0.26 -0.11 -0.09 0.08 0.03 38 1 -0.46 -0.05 -0.11 0.12 0.14 -0.16 -0.07 -0.04 0.04 39 1 0.42 0.04 0.10 0.21 -0.02 -0.04 -0.15 -0.01 -0.02 40 1 -0.45 -0.04 -0.11 0.15 0.08 0.21 -0.13 -0.04 -0.10 41 1 0.42 0.04 0.10 0.05 0.22 0.05 -0.05 -0.07 -0.03 42 1 0.03 -0.02 0.02 0.06 -0.08 0.12 0.03 -0.04 0.04 43 1 -0.01 -0.03 -0.01 -0.10 -0.15 -0.02 -0.05 -0.07 -0.02 31 32 33 A A A Frequencies -- 460.5307 475.9565 481.9078 Red. masses -- 5.8546 1.2932 4.8886 Frc consts -- 0.7316 0.1726 0.6689 IR Inten -- 0.7136 20.4235 8.1135 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 -0.02 3 9 -0.04 -0.04 -0.04 -0.03 -0.03 -0.01 -0.01 0.04 0.04 4 8 -0.00 -0.03 -0.04 0.01 -0.02 -0.02 -0.07 0.03 -0.03 5 1 -0.00 -0.04 0.00 -0.00 -0.09 0.96 -0.08 0.17 -0.36 6 7 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.02 0.01 -0.01 7 7 0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.00 8 7 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.11 -0.07 0.08 -0.00 -0.02 0.02 -0.02 -0.04 0.05 10 7 -0.10 0.00 -0.07 0.01 0.01 0.01 -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 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.05 0.06 0.00 14 6 0.00 -0.03 0.05 0.01 -0.02 0.01 0.04 0.00 -0.00 15 6 -0.04 -0.02 0.06 0.03 -0.01 -0.04 0.22 -0.05 -0.19 16 6 0.05 0.01 -0.04 -0.00 0.01 0.01 -0.15 0.00 0.10 17 6 0.02 0.04 0.01 0.03 0.03 -0.01 -0.06 0.01 0.03 18 6 -0.06 0.03 0.02 -0.02 0.03 -0.02 0.10 0.01 -0.11 19 6 0.05 0.01 -0.09 -0.03 0.01 0.00 -0.20 -0.05 0.24 20 6 -0.04 -0.02 -0.03 0.01 -0.01 -0.05 0.18 -0.07 -0.11 21 6 0.05 -0.03 0.09 0.01 0.00 -0.01 -0.03 0.01 0.01 22 6 -0.12 0.00 0.05 0.01 0.02 0.01 -0.01 0.01 0.02 23 6 -0.13 -0.09 -0.05 0.02 -0.03 0.01 -0.02 -0.05 0.00 24 6 0.05 -0.09 0.08 0.00 -0.03 0.01 -0.01 -0.05 0.04 25 6 0.27 0.10 0.07 -0.02 0.01 -0.02 0.03 0.04 0.03 26 6 0.03 0.06 -0.03 -0.00 0.02 -0.02 0.01 0.02 0.00 27 6 -0.16 -0.01 -0.07 0.02 0.01 -0.01 -0.02 -0.00 -0.01 28 6 0.09 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.18 0.04 -0.01 0.01 0.01 0.01 -0.03 0.03 0.01 30 6 0.01 0.10 0.01 -0.01 0.02 -0.01 0.00 0.05 0.01 31 6 0.28 -0.05 0.07 -0.02 -0.02 0.01 0.04 -0.04 -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 0.01 0.01 -0.04 -0.02 -0.03 34 1 0.06 0.02 -0.10 -0.08 0.01 0.12 -0.37 0.00 0.17 35 1 -0.13 0.02 0.09 -0.06 0.02 0.01 0.31 0.06 -0.31 36 1 0.17 -0.03 0.08 -0.02 0.01 -0.04 -0.07 0.01 0.00 37 1 -0.18 -0.16 -0.15 0.05 -0.05 -0.01 -0.02 -0.08 -0.04 38 1 -0.11 0.06 -0.13 0.01 0.02 -0.02 -0.00 0.03 -0.04 39 1 -0.39 -0.05 -0.14 0.04 -0.00 -0.01 -0.05 -0.00 -0.01 40 1 -0.43 0.00 -0.00 0.03 0.01 0.02 -0.07 0.02 0.04 41 1 -0.15 0.11 -0.01 0.00 0.03 0.00 -0.02 0.05 0.01 42 1 -0.04 0.01 -0.00 -0.05 0.01 -0.02 -0.05 0.10 -0.12 43 1 0.03 0.02 0.00 0.02 0.03 0.00 0.16 0.19 0.03 34 35 36 A A A Frequencies -- 538.5039 542.6980 556.4314 Red. masses -- 6.3724 7.4654 6.1591 Frc consts -- 1.0888 1.2955 1.1235 IR Inten -- 277.1419 45.8208 2.9349 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.06 -0.02 0.14 0.12 -0.07 -0.03 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.03 0.03 0.00 0.03 3 9 0.08 -0.05 0.09 0.05 -0.03 0.05 -0.01 0.04 -0.01 4 8 0.05 -0.10 0.07 0.03 -0.06 0.03 0.06 0.03 -0.02 5 1 0.09 -0.26 0.04 0.05 -0.14 -0.30 0.09 -0.16 -0.00 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 7 7 0.02 0.01 0.00 0.02 0.00 0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.01 0.01 -0.00 -0.05 0.04 -0.13 0.01 -0.03 10 7 0.04 -0.06 -0.14 -0.07 0.11 0.21 -0.09 -0.02 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.03 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.07 -0.02 -0.01 -0.14 -0.03 -0.02 14 6 -0.09 -0.03 -0.06 -0.06 -0.02 -0.03 -0.13 0.05 -0.05 15 6 -0.00 0.17 -0.10 0.01 0.10 -0.06 -0.04 -0.03 -0.03 16 6 0.04 -0.07 0.08 0.02 -0.04 0.06 -0.00 -0.04 -0.03 17 6 0.05 -0.14 0.02 0.03 -0.09 0.02 0.00 0.00 0.03 18 6 0.05 -0.15 0.03 0.03 -0.09 0.01 0.03 -0.00 0.04 19 6 -0.14 0.28 -0.03 -0.09 0.16 -0.01 0.02 -0.01 0.05 20 6 -0.00 0.22 -0.12 0.01 0.13 -0.08 0.06 -0.04 -0.02 21 6 0.05 -0.07 -0.03 0.03 -0.04 -0.00 0.00 0.07 0.01 22 6 -0.02 -0.02 -0.01 -0.03 0.01 0.02 0.38 0.02 0.10 23 6 0.01 0.03 -0.03 -0.02 -0.13 0.05 0.11 0.00 0.03 24 6 -0.03 0.03 0.05 0.00 -0.11 -0.05 -0.17 0.01 -0.05 25 6 -0.03 0.04 0.12 0.06 -0.06 -0.18 -0.04 -0.00 -0.02 26 6 -0.02 -0.00 0.11 0.05 0.02 -0.19 0.11 0.01 0.02 27 6 -0.03 -0.02 0.11 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 -0.11 -0.08 -0.03 -0.02 30 6 -0.02 0.07 0.08 0.05 -0.10 -0.14 0.10 0.01 0.02 31 6 0.04 -0.03 -0.13 -0.03 -0.02 0.24 0.27 0.07 0.05 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.05 0.01 0.02 0.03 0.00 0.01 0.07 0.00 0.01 34 1 0.13 -0.07 0.30 0.07 -0.04 0.15 -0.03 -0.04 -0.02 35 1 0.00 -0.39 -0.12 0.01 -0.24 -0.08 0.09 0.02 -0.00 36 1 0.25 -0.07 -0.00 0.18 -0.04 0.01 -0.28 0.08 -0.05 37 1 0.07 0.01 -0.04 0.01 -0.16 0.00 0.28 0.01 0.09 38 1 -0.02 0.00 0.07 0.05 0.01 -0.12 0.31 0.03 0.06 39 1 -0.06 0.05 0.16 0.07 -0.07 -0.29 0.03 -0.02 0.00 40 1 -0.05 0.06 0.16 0.06 -0.07 -0.27 0.05 -0.02 0.01 41 1 -0.02 0.04 0.06 0.04 -0.05 -0.10 0.29 0.03 0.07 42 1 -0.13 -0.04 0.02 -0.08 -0.02 0.01 -0.01 -0.08 0.10 43 1 -0.15 -0.05 -0.01 -0.09 -0.02 -0.00 -0.30 -0.17 -0.01 37 38 39 A A A Frequencies -- 567.7850 568.8320 578.1067 Red. masses -- 6.8441 3.7897 3.4429 Frc consts -- 1.3000 0.7225 0.6779 IR Inten -- 1.9186 20.5151 24.8496 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.00 0.01 -0.05 0.00 0.02 0.02 0.00 2 9 -0.01 0.00 0.01 -0.01 -0.01 0.06 -0.04 -0.01 0.00 3 9 -0.01 -0.00 0.01 -0.05 0.04 0.00 -0.01 -0.02 0.01 4 8 0.01 0.01 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.01 5 1 0.02 -0.04 -0.07 0.10 -0.14 -0.18 -0.05 0.11 -0.10 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 7 7 0.02 -0.00 -0.00 0.04 -0.00 -0.00 -0.03 -0.00 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 9 7 0.02 -0.03 0.03 0.00 0.03 -0.00 0.09 -0.01 0.01 10 7 0.00 -0.12 0.08 0.03 0.02 0.00 -0.07 -0.00 -0.03 11 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 12 6 0.01 0.00 -0.00 0.04 0.00 0.00 -0.03 -0.00 0.00 13 6 -0.03 -0.00 0.01 -0.14 -0.03 -0.01 0.09 0.02 0.01 14 6 -0.03 0.01 0.02 -0.12 0.06 -0.01 0.08 -0.02 0.02 15 6 -0.01 -0.00 0.01 -0.08 -0.04 0.02 -0.01 0.01 0.05 16 6 -0.02 0.00 0.02 -0.08 -0.03 0.01 -0.05 0.03 0.05 17 6 0.07 0.00 -0.06 0.20 0.01 -0.17 0.15 -0.00 -0.15 18 6 -0.01 -0.00 0.01 0.01 0.02 0.07 -0.04 0.00 0.01 19 6 -0.02 -0.01 0.02 -0.01 -0.03 0.08 -0.01 0.01 -0.02 20 6 0.05 -0.01 -0.05 0.14 -0.06 -0.10 0.01 0.01 -0.02 21 6 0.01 -0.00 0.04 0.06 0.07 0.05 -0.02 -0.03 -0.03 22 6 -0.06 -0.01 0.01 -0.06 0.03 -0.02 -0.12 -0.02 -0.04 23 6 -0.01 -0.04 0.01 -0.02 0.02 -0.01 0.01 0.00 0.01 24 6 0.02 -0.03 0.01 0.02 0.02 -0.00 0.01 -0.00 0.00 25 6 0.01 0.12 -0.07 0.04 -0.02 0.01 -0.15 -0.02 -0.03 26 6 -0.01 0.11 -0.06 -0.02 -0.02 -0.00 0.03 -0.00 0.02 27 6 0.00 -0.20 0.08 0.02 0.03 -0.02 -0.01 0.01 0.00 28 6 0.01 -0.16 0.07 0.06 0.03 0.01 -0.18 -0.01 -0.05 29 6 0.02 -0.24 0.04 0.02 0.03 -0.01 -0.02 0.01 -0.00 30 6 0.00 0.09 -0.07 -0.03 -0.03 0.00 0.05 0.00 0.02 31 6 -0.03 0.51 -0.17 -0.09 -0.08 0.01 0.20 -0.01 0.05 32 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.00 0.01 33 1 0.03 -0.00 -0.00 0.09 0.00 0.01 -0.06 -0.00 -0.01 34 1 -0.12 0.00 0.08 -0.38 -0.03 0.17 -0.23 0.03 0.17 35 1 -0.11 -0.02 0.11 -0.27 0.01 0.39 -0.30 -0.03 0.29 36 1 0.10 -0.01 0.08 0.27 0.06 0.12 0.08 -0.04 -0.00 37 1 -0.02 -0.07 -0.03 -0.02 0.05 0.03 -0.07 0.00 -0.02 38 1 0.02 0.13 -0.25 -0.14 -0.04 0.01 0.36 0.03 0.10 39 1 0.04 -0.36 -0.04 -0.08 0.05 -0.02 0.29 0.05 0.09 40 1 -0.04 -0.27 0.20 -0.06 0.03 -0.06 0.27 0.04 0.07 41 1 -0.06 0.24 0.05 -0.12 -0.06 -0.04 0.36 0.02 0.09 42 1 -0.01 -0.01 0.03 0.01 -0.08 0.11 0.03 0.04 -0.06 43 1 -0.05 -0.03 0.00 -0.30 -0.17 -0.01 0.17 0.09 0.01 40 41 42 A A A Frequencies -- 589.1200 599.8313 639.0700 Red. masses -- 3.9158 7.3958 9.1806 Frc consts -- 0.8007 1.5678 2.2091 IR Inten -- 8.5348 50.3448 424.0965 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 0.01 0.01 -0.09 -0.08 0.01 -0.17 -0.06 2 9 -0.05 -0.02 -0.01 -0.01 0.11 0.00 -0.09 -0.16 -0.10 3 9 0.00 -0.01 0.01 0.04 -0.10 0.07 -0.05 0.04 -0.06 4 8 -0.06 -0.03 0.02 -0.01 -0.06 -0.05 -0.03 -0.05 -0.06 5 1 -0.09 0.17 -0.16 -0.01 -0.04 -0.16 -0.06 0.05 0.19 6 7 0.02 0.01 0.03 -0.00 -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 0.04 0.01 0.02 9 7 -0.09 -0.06 -0.05 -0.05 0.17 0.04 -0.06 0.18 0.17 10 7 0.04 -0.00 -0.01 -0.01 0.02 0.05 -0.02 0.01 0.07 11 6 0.01 0.01 0.02 0.00 -0.01 -0.04 0.02 -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 0.01 0.02 0.09 0.13 0.02 0.10 14 6 0.11 -0.03 -0.03 -0.00 -0.05 0.20 0.05 -0.06 0.10 15 6 -0.01 0.01 0.05 0.06 0.09 0.15 0.00 -0.06 -0.07 16 6 -0.07 0.03 0.05 0.09 0.15 0.11 -0.06 -0.10 -0.07 17 6 0.15 -0.02 -0.16 0.07 0.00 -0.01 -0.04 -0.05 -0.07 18 6 -0.03 -0.01 0.04 -0.16 -0.06 -0.18 0.16 0.05 0.20 19 6 0.01 0.05 -0.03 -0.18 -0.17 -0.09 0.11 0.39 0.08 20 6 -0.03 0.03 0.01 0.08 0.05 -0.12 -0.06 0.01 -0.00 21 6 -0.03 -0.03 -0.08 -0.10 -0.08 0.17 -0.06 0.01 0.13 22 6 0.25 -0.04 0.04 0.08 -0.02 0.17 -0.02 0.14 0.20 23 6 0.02 -0.03 0.03 0.03 0.13 -0.06 0.02 0.06 -0.07 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 0.11 0.01 0.02 0.02 0.02 0.01 0.01 0.01 -0.00 29 6 -0.01 0.00 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 0.01 -0.02 0.00 31 6 -0.09 -0.02 -0.04 -0.03 0.03 0.03 -0.02 0.09 0.03 32 1 0.03 0.01 0.03 -0.01 -0.01 -0.05 0.01 -0.00 -0.03 33 1 -0.12 -0.00 0.00 0.08 -0.01 -0.04 -0.15 -0.01 -0.07 34 1 -0.22 0.02 0.17 0.08 0.15 0.18 -0.14 -0.11 0.00 35 1 -0.29 -0.05 0.30 -0.23 -0.16 -0.19 0.19 0.09 0.18 36 1 -0.34 -0.02 -0.16 -0.34 -0.07 0.09 -0.06 0.04 -0.02 37 1 0.12 -0.07 0.00 0.01 0.22 0.06 0.01 0.14 0.03 38 1 -0.21 -0.01 -0.04 -0.03 -0.06 -0.03 0.03 -0.06 -0.11 39 1 -0.23 -0.02 -0.03 -0.03 -0.00 -0.10 0.03 -0.04 -0.16 40 1 -0.21 -0.02 -0.02 -0.02 -0.00 -0.10 -0.00 0.01 -0.06 41 1 -0.20 -0.00 -0.04 -0.03 -0.07 -0.02 -0.01 -0.02 -0.00 42 1 0.03 0.05 -0.09 -0.10 0.05 0.01 0.00 0.07 -0.01 43 1 0.22 0.12 0.00 0.15 0.12 0.06 0.29 0.14 0.08 43 44 45 A A A Frequencies -- 657.2460 667.0065 668.7949 Red. masses -- 7.3658 5.7542 4.4626 Frc consts -- 1.8747 1.5083 1.1761 IR Inten -- 4.1733 156.6715 16.9806 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.10 -0.00 -0.01 -0.11 0.04 0.01 0.06 -0.02 2 9 -0.00 -0.01 -0.00 0.04 0.06 0.05 0.00 -0.01 0.00 3 9 -0.02 0.01 -0.01 0.05 -0.01 0.04 -0.02 0.01 -0.00 4 8 0.01 0.05 0.02 0.01 -0.07 -0.00 0.01 0.03 0.01 5 1 0.01 0.04 0.11 0.02 -0.12 -0.21 0.02 -0.05 0.12 6 7 -0.01 -0.00 -0.01 0.09 0.00 0.02 0.14 -0.01 -0.02 7 7 0.02 -0.00 0.00 -0.13 0.00 -0.03 -0.16 -0.02 -0.07 8 7 -0.02 -0.00 -0.00 0.20 0.01 0.04 0.26 0.01 0.08 9 7 0.05 -0.08 -0.04 -0.02 0.01 0.08 0.06 -0.01 -0.03 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 -0.15 0.00 -0.03 -0.19 -0.00 -0.08 13 6 -0.01 0.01 0.01 -0.03 -0.02 -0.01 -0.01 0.03 0.09 14 6 -0.01 0.03 0.01 -0.02 -0.03 -0.09 -0.06 0.04 0.01 15 6 -0.03 -0.01 0.01 0.06 0.02 -0.06 -0.09 0.00 0.05 16 6 0.00 -0.01 -0.02 -0.01 0.03 0.05 0.03 -0.02 -0.04 17 6 -0.01 0.01 0.01 0.05 0.00 0.00 -0.03 0.00 0.03 18 6 0.02 0.01 0.01 -0.08 -0.04 -0.06 0.03 0.01 -0.00 19 6 0.00 0.00 0.03 -0.01 -0.12 -0.08 -0.02 0.01 0.05 20 6 0.03 -0.02 -0.02 -0.08 0.03 0.09 0.09 -0.02 -0.08 21 6 -0.01 -0.12 0.03 0.04 0.22 -0.10 -0.01 -0.11 0.06 22 6 -0.02 -0.16 -0.02 -0.01 0.25 -0.03 -0.03 -0.13 -0.00 23 6 0.01 -0.02 0.01 -0.00 -0.09 0.01 0.00 0.05 -0.00 24 6 -0.04 0.00 -0.02 -0.01 -0.07 0.02 -0.07 0.04 -0.03 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 -0.06 -0.07 0.01 0.03 0.04 27 6 0.06 0.04 -0.28 0.02 0.01 -0.10 -0.02 -0.00 0.04 28 6 0.01 0.07 -0.02 0.01 0.01 -0.00 0.02 -0.00 0.01 29 6 -0.08 0.22 0.20 -0.03 0.07 0.07 -0.00 -0.03 -0.03 30 6 -0.06 -0.08 0.33 -0.02 -0.00 0.10 0.03 -0.00 -0.04 31 6 0.00 0.23 -0.10 -0.00 0.08 -0.03 -0.00 -0.04 0.01 32 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.00 -0.04 33 1 0.06 -0.01 0.00 -0.50 0.00 -0.09 -0.66 -0.03 -0.21 34 1 0.01 -0.01 -0.03 -0.06 0.03 0.07 0.09 -0.02 -0.07 35 1 0.04 0.04 0.00 -0.13 -0.09 -0.04 0.06 0.02 -0.03 36 1 -0.04 -0.14 0.18 0.23 0.24 -0.28 0.03 -0.13 0.20 37 1 0.12 -0.08 -0.04 -0.03 -0.09 0.01 0.21 0.04 0.05 38 1 0.03 -0.29 -0.08 0.02 -0.06 -0.06 -0.04 0.02 0.03 39 1 0.01 0.10 -0.24 0.01 0.00 -0.10 -0.08 -0.01 0.03 40 1 -0.09 0.23 0.13 -0.04 0.06 0.06 -0.05 -0.04 -0.05 41 1 -0.07 -0.13 0.29 -0.03 -0.00 0.10 -0.01 -0.01 -0.05 42 1 0.06 -0.01 0.03 -0.11 -0.00 0.00 0.03 0.01 0.17 43 1 -0.05 -0.05 -0.01 -0.07 0.05 0.08 -0.14 -0.02 0.16 46 47 48 A A A Frequencies -- 674.4238 694.2120 698.2343 Red. masses -- 3.2392 5.6133 3.5939 Frc consts -- 0.8681 1.5939 1.0323 IR Inten -- 6.0885 34.0938 21.1126 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.01 -0.04 0.04 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 -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 -0.01 -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 0.04 -0.01 0.01 -0.00 6 7 0.02 0.00 0.01 -0.05 0.01 0.03 0.25 0.01 0.07 7 7 -0.03 0.00 -0.00 -0.03 0.01 0.03 0.23 0.01 0.05 8 7 0.05 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 0.03 0.01 0.04 -0.26 -0.00 -0.05 12 6 -0.04 -0.00 -0.00 0.02 -0.01 0.04 -0.11 -0.00 -0.01 13 6 -0.01 -0.00 -0.01 0.10 -0.02 -0.08 0.01 -0.01 -0.02 14 6 -0.00 -0.00 -0.01 0.08 -0.05 -0.01 0.02 -0.00 0.00 15 6 -0.06 0.00 0.05 -0.23 0.01 0.29 -0.01 -0.00 0.02 16 6 0.02 -0.01 -0.02 0.08 0.02 -0.04 0.01 0.01 -0.00 17 6 -0.02 -0.00 0.01 -0.08 -0.01 0.06 -0.01 -0.00 0.00 18 6 0.02 0.00 -0.00 0.07 0.02 -0.06 0.01 0.00 -0.00 19 6 -0.02 0.02 0.02 -0.10 0.06 0.08 -0.01 0.01 0.01 20 6 0.05 -0.00 -0.06 0.22 -0.03 -0.23 0.01 -0.00 -0.01 21 6 0.04 -0.00 0.01 -0.01 0.13 -0.10 -0.00 0.01 -0.01 22 6 0.09 -0.01 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 -0.08 -0.05 -0.03 -0.01 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.09 -0.02 -0.03 0.03 0.01 0.01 0.00 0.00 0.00 27 6 0.06 0.01 0.00 -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 0.03 -0.02 0.01 0.02 -0.00 0.00 0.00 30 6 -0.07 -0.00 -0.00 0.02 0.01 0.03 0.00 0.00 0.00 31 6 0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 32 1 -0.01 -0.00 -0.00 0.11 0.00 0.06 -0.80 -0.02 -0.17 33 1 -0.13 -0.00 -0.02 0.08 0.01 0.08 -0.32 0.00 -0.04 34 1 0.08 -0.00 -0.06 0.50 0.02 -0.31 0.03 0.01 -0.02 35 1 0.02 -0.00 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 36 1 -0.20 0.01 -0.04 -0.06 0.16 -0.28 -0.02 0.02 -0.03 37 1 -0.71 -0.01 -0.20 0.15 -0.07 0.04 0.02 -0.01 0.00 38 1 0.11 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 39 1 0.30 0.03 0.06 -0.09 -0.00 -0.02 -0.01 -0.00 -0.00 40 1 0.27 0.04 0.08 -0.09 0.00 0.01 -0.01 0.00 0.00 41 1 0.07 0.01 0.03 -0.02 0.01 0.03 -0.00 0.00 0.00 42 1 -0.01 -0.01 0.01 0.06 -0.00 -0.12 0.00 -0.01 -0.06 43 1 -0.03 -0.01 0.01 0.16 0.03 -0.09 0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 738.4610 750.0695 779.4064 Red. masses -- 2.4214 6.3738 6.3473 Frc consts -- 0.7780 2.1128 2.2718 IR Inten -- 14.3954 85.8249 18.9561 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 -0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.06 -0.04 -0.07 -0.09 -0.05 -0.11 3 9 -0.00 -0.00 0.00 -0.05 -0.05 -0.05 -0.16 -0.14 -0.14 4 8 -0.00 -0.00 -0.00 -0.00 -0.07 -0.08 0.02 0.03 0.01 5 1 -0.00 -0.00 -0.01 0.01 -0.16 -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 0.02 -0.01 0.02 10 7 -0.02 -0.00 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.03 11 6 0.00 -0.00 -0.00 0.02 -0.04 -0.10 -0.00 0.02 0.05 12 6 0.00 0.00 -0.00 0.03 0.05 -0.08 -0.01 -0.02 0.04 13 6 0.01 0.00 0.01 -0.08 0.03 0.32 -0.14 -0.08 -0.21 14 6 0.00 -0.00 0.00 -0.03 -0.06 0.18 -0.01 0.02 -0.05 15 6 -0.00 -0.00 0.01 0.12 0.01 0.06 0.21 0.10 0.09 16 6 0.00 0.00 0.00 0.05 0.09 0.06 0.13 0.29 0.14 17 6 -0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.04 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 -0.03 0.07 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 -0.00 0.01 22 6 0.02 0.01 0.00 0.05 0.01 -0.13 -0.03 -0.01 -0.01 23 6 -0.11 -0.01 -0.03 0.01 -0.04 0.01 0.02 0.02 0.01 24 6 -0.02 -0.00 -0.01 0.03 -0.03 -0.09 -0.03 0.01 0.02 25 6 0.17 0.02 0.04 0.01 -0.02 -0.05 0.01 0.01 0.03 26 6 -0.08 -0.00 -0.02 -0.01 0.06 0.04 0.00 -0.05 -0.00 27 6 0.10 0.01 0.02 -0.02 0.05 0.04 0.01 -0.03 -0.00 28 6 -0.19 -0.02 -0.05 0.00 0.01 0.03 -0.01 -0.01 -0.02 29 6 0.10 0.01 0.03 -0.02 -0.02 0.06 0.01 0.02 -0.02 30 6 -0.10 -0.01 -0.02 -0.01 -0.05 0.07 0.00 0.03 -0.03 31 6 0.05 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 0.22 0.28 0.39 35 1 -0.01 0.00 0.01 0.04 0.05 0.05 0.17 0.14 0.15 36 1 0.05 0.01 -0.00 0.18 0.24 0.02 -0.23 -0.00 0.02 37 1 0.74 -0.02 0.20 -0.08 -0.06 -0.04 -0.04 0.01 -0.02 38 1 -0.31 -0.03 -0.07 -0.02 0.05 0.13 -0.03 -0.04 -0.06 39 1 0.22 0.02 0.05 -0.02 0.05 0.04 -0.01 -0.02 0.01 40 1 0.26 0.02 0.07 -0.02 -0.01 0.03 -0.01 0.02 -0.00 41 1 -0.25 -0.02 -0.06 -0.02 0.02 0.13 -0.02 -0.01 -0.08 42 1 0.00 0.00 0.00 -0.28 0.09 0.27 -0.13 -0.09 -0.18 43 1 0.01 0.01 0.01 0.07 0.17 0.33 -0.16 -0.05 -0.17 52 53 54 A A A Frequencies -- 784.5067 789.9137 816.9646 Red. masses -- 2.0543 6.6771 2.9752 Frc consts -- 0.7449 2.4547 1.1700 IR Inten -- 47.2917 12.8439 76.3943 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.01 -0.01 0.03 -0.00 0.02 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 9 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.05 0.04 0.04 4 8 0.00 0.00 0.00 0.00 0.04 0.02 -0.00 -0.06 -0.06 5 1 0.00 0.00 -0.02 0.01 0.04 -0.01 0.00 -0.09 -0.07 6 7 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.05 7 7 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.04 0.01 8 7 0.00 -0.00 -0.00 0.04 -0.01 -0.02 0.07 -0.01 -0.04 9 7 -0.04 0.00 -0.01 -0.01 0.16 0.05 0.04 -0.07 -0.05 10 7 0.01 -0.00 -0.00 0.05 -0.07 -0.17 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.02 0.04 12 6 -0.00 -0.00 0.00 -0.01 -0.02 0.02 0.01 -0.01 0.04 13 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.10 -0.01 -0.08 -0.15 14 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.01 -0.01 0.12 15 6 0.01 0.01 0.01 0.01 0.02 -0.01 0.02 -0.06 0.01 16 6 0.01 0.02 0.01 0.01 0.02 -0.00 0.04 -0.07 -0.05 17 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 18 6 0.01 -0.00 0.00 0.00 -0.01 0.03 -0.08 0.01 0.01 19 6 0.00 -0.00 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 -0.01 -0.01 -0.01 -0.12 0.04 0.02 0.16 0.15 22 6 0.03 0.00 0.01 -0.03 0.03 0.09 -0.03 -0.07 -0.04 23 6 -0.17 -0.00 -0.05 0.03 -0.10 -0.05 -0.02 0.05 0.01 24 6 0.16 -0.00 0.04 0.02 -0.05 -0.14 -0.00 0.03 -0.01 25 6 -0.11 -0.01 -0.03 0.06 -0.07 -0.18 -0.01 -0.00 -0.01 26 6 0.03 0.01 0.00 -0.03 0.30 -0.00 0.00 0.01 0.01 27 6 -0.05 0.00 -0.02 -0.01 0.23 -0.01 -0.00 0.01 0.00 28 6 0.10 0.01 0.03 -0.04 0.04 0.10 0.00 0.00 0.00 29 6 -0.06 -0.01 -0.01 -0.01 -0.18 0.14 -0.00 -0.01 0.00 30 6 0.02 -0.00 0.01 -0.03 -0.20 0.19 -0.00 -0.02 0.01 31 6 -0.03 -0.00 -0.01 0.04 -0.05 -0.13 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.02 0.02 33 1 -0.00 0.00 0.00 -0.06 0.00 0.04 -0.19 0.02 0.06 34 1 0.02 0.02 0.01 -0.06 0.01 0.08 -0.45 -0.08 0.17 35 1 0.00 0.01 0.02 0.08 0.01 -0.04 0.16 -0.03 -0.30 36 1 0.06 -0.01 0.01 -0.13 -0.12 0.03 -0.51 0.17 0.14 37 1 0.82 -0.01 0.23 -0.13 -0.02 0.02 0.11 0.05 0.04 38 1 0.26 0.04 0.07 -0.14 0.26 0.26 -0.01 0.00 0.03 39 1 0.02 0.00 -0.01 0.01 0.09 -0.13 -0.01 0.01 0.00 40 1 0.05 0.00 0.01 0.01 -0.16 -0.03 0.01 -0.01 -0.01 41 1 0.29 0.03 0.09 -0.15 0.06 0.40 0.02 -0.01 0.02 42 1 -0.00 -0.00 -0.01 0.07 -0.03 -0.08 -0.09 -0.06 -0.22 43 1 -0.01 -0.00 -0.01 -0.04 -0.05 -0.11 0.13 0.04 -0.15 55 56 57 A A A Frequencies -- 844.2673 847.6869 852.6285 Red. masses -- 1.5967 1.3821 1.5471 Frc consts -- 0.6706 0.5852 0.6627 IR Inten -- 45.7406 12.7021 25.0868 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 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 3 9 0.01 0.00 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 0.01 -0.00 -0.00 5 1 0.01 -0.01 0.02 0.00 -0.01 -0.00 -0.00 0.02 0.05 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 0.00 -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 -0.04 0.01 0.00 -0.00 -0.02 -0.01 -0.00 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 0.01 -0.00 0.00 15 6 0.04 -0.01 -0.05 -0.00 0.00 0.00 0.01 -0.00 -0.02 16 6 -0.08 -0.03 0.05 0.01 0.00 -0.01 -0.10 -0.01 0.09 17 6 -0.03 -0.00 0.02 -0.00 -0.00 0.00 0.09 0.01 -0.08 18 6 0.09 0.03 -0.10 -0.00 -0.00 0.00 -0.09 0.01 0.07 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 0.02 0.00 0.00 -0.00 0.02 -0.02 -0.01 21 6 -0.01 0.04 0.05 -0.01 0.00 -0.00 0.02 0.01 0.02 22 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 23 6 -0.01 0.03 0.03 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 25 6 0.01 -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 0.01 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 -0.00 0.00 0.00 34 1 0.44 -0.02 -0.34 -0.05 0.00 0.04 0.65 0.01 -0.44 35 1 -0.52 -0.01 0.56 0.02 -0.00 -0.02 0.35 0.04 -0.40 36 1 -0.02 0.04 0.11 0.04 -0.00 0.00 -0.17 0.01 -0.02 37 1 -0.01 0.05 0.05 0.02 0.00 0.02 0.03 -0.00 -0.00 38 1 0.03 0.02 0.02 0.66 0.07 0.16 0.04 0.00 0.01 39 1 0.04 0.01 -0.01 0.61 0.06 0.15 0.03 0.00 0.01 40 1 -0.00 -0.02 -0.02 -0.21 -0.02 -0.05 -0.01 -0.00 -0.00 41 1 -0.01 -0.01 0.01 -0.22 -0.02 -0.05 -0.01 -0.00 -0.00 42 1 -0.09 -0.02 -0.07 0.01 0.00 -0.00 -0.03 -0.00 0.01 43 1 0.03 0.03 -0.03 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 58 59 60 A A A Frequencies -- 860.2603 873.4446 874.2706 Red. masses -- 1.4539 1.7049 1.8270 Frc consts -- 0.6339 0.7664 0.8228 IR Inten -- 8.3301 86.5737 50.4293 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 2 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 4 8 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 5 1 0.00 -0.01 0.00 0.01 -0.11 0.01 0.01 -0.14 0.01 6 7 0.04 0.00 0.02 -0.00 0.01 0.02 -0.00 0.01 0.02 7 7 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 8 7 0.05 -0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 9 7 0.00 -0.01 0.00 -0.00 -0.03 -0.01 -0.02 -0.04 -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 0.01 0.01 -0.00 0.01 0.01 12 6 -0.18 -0.00 -0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.01 13 6 -0.01 -0.01 -0.01 0.07 0.01 -0.03 0.08 0.01 -0.04 14 6 -0.00 -0.00 -0.00 -0.04 0.01 0.03 -0.05 0.01 0.04 15 6 0.01 -0.00 -0.00 -0.02 0.03 -0.02 -0.02 0.03 -0.03 16 6 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.01 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 18 6 0.01 0.00 -0.01 0.00 -0.02 0.03 0.00 -0.02 0.03 19 6 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.03 0.01 20 6 -0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 21 6 0.01 0.01 0.02 -0.08 0.04 -0.00 -0.11 0.05 -0.00 22 6 -0.01 -0.01 -0.00 0.03 -0.02 0.01 0.04 -0.02 0.01 23 6 -0.00 0.01 0.01 0.01 0.02 0.05 -0.02 0.04 0.04 24 6 -0.00 0.00 0.00 -0.06 0.01 0.00 0.05 0.01 0.03 25 6 0.00 0.00 0.00 0.09 0.01 0.02 -0.08 -0.00 -0.01 26 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.02 0.01 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.02 -0.01 28 6 0.00 0.00 0.00 0.06 0.01 0.02 -0.06 -0.00 -0.01 29 6 0.00 -0.01 0.00 -0.09 -0.03 -0.02 0.08 -0.01 0.02 30 6 0.00 -0.00 0.00 -0.08 -0.02 -0.01 0.06 -0.01 0.02 31 6 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.03 0.00 0.00 32 1 0.10 -0.01 0.02 0.01 -0.00 0.01 0.01 -0.00 0.01 33 1 0.95 0.00 0.18 0.03 -0.01 0.03 0.04 -0.01 0.03 34 1 0.01 -0.00 -0.01 0.06 0.02 -0.00 0.07 0.02 -0.01 35 1 -0.04 -0.00 0.05 0.10 0.01 -0.07 0.12 0.01 -0.08 36 1 -0.10 0.01 0.01 0.45 0.01 0.14 0.59 0.02 0.19 37 1 0.01 0.01 0.01 -0.13 0.05 0.04 -0.04 0.06 0.06 38 1 0.00 0.00 0.00 0.05 0.02 0.02 -0.09 0.00 -0.01 39 1 0.01 0.00 -0.00 0.06 0.01 -0.01 -0.10 -0.01 -0.05 40 1 0.00 -0.00 -0.00 0.61 0.04 0.13 -0.48 -0.07 -0.14 41 1 0.00 -0.00 0.00 0.47 0.03 0.12 -0.39 -0.05 -0.09 42 1 -0.02 -0.00 -0.02 0.11 0.00 -0.07 0.13 0.00 -0.09 43 1 -0.01 0.01 0.01 0.08 -0.00 -0.05 0.10 0.00 -0.07 61 62 63 A A A Frequencies -- 892.9345 904.9205 906.9905 Red. masses -- 3.4017 1.4051 4.6643 Frc consts -- 1.5980 0.6779 2.2607 IR Inten -- 198.2289 6.6850 10.0366 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.06 -0.00 0.00 0.00 0.03 -0.00 -0.11 2 9 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 0.04 0.03 0.03 -0.00 -0.00 -0.00 0.02 0.02 0.03 4 8 0.03 0.14 -0.00 -0.00 -0.01 -0.00 0.03 0.13 0.02 5 1 0.05 0.09 0.02 -0.00 -0.00 0.00 0.02 0.21 -0.01 6 7 -0.00 0.00 0.03 0.04 -0.00 0.00 0.01 -0.02 -0.02 7 7 -0.00 0.04 -0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 8 7 0.05 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.02 9 7 -0.01 0.05 -0.02 0.00 0.00 -0.00 -0.01 -0.10 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 -0.00 0.01 0.02 -0.00 0.00 0.01 0.03 -0.01 13 6 -0.08 -0.11 -0.06 0.00 0.01 0.00 -0.12 -0.08 0.04 14 6 0.02 -0.05 0.08 -0.00 0.00 0.00 0.10 -0.06 -0.05 15 6 0.09 -0.09 0.08 -0.00 0.00 -0.00 0.04 -0.07 0.09 16 6 0.03 -0.07 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 0.01 0.00 0.01 18 6 -0.07 0.08 -0.06 0.00 -0.00 0.00 -0.07 0.06 -0.02 19 6 -0.01 0.08 -0.03 0.00 -0.00 0.00 -0.01 0.06 -0.02 20 6 -0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.01 -0.04 -0.02 21 6 -0.15 -0.06 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.12 22 6 0.05 0.01 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.01 23 6 0.04 -0.05 -0.13 0.00 -0.00 -0.01 -0.07 0.09 0.25 24 6 0.02 -0.02 -0.07 0.00 -0.00 -0.01 -0.05 0.04 0.16 25 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.06 26 6 -0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.06 -0.03 27 6 -0.01 -0.04 0.05 -0.00 -0.00 0.00 0.02 0.08 -0.10 28 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 29 6 -0.01 0.06 0.00 -0.00 0.00 0.00 0.02 -0.13 -0.01 30 6 -0.00 0.05 -0.01 -0.00 0.00 -0.00 0.00 -0.08 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.05 -0.03 -0.00 0.95 0.02 0.21 0.13 -0.01 0.02 33 1 0.04 0.02 0.05 -0.11 -0.00 -0.02 -0.04 0.02 -0.02 34 1 0.00 -0.07 -0.06 0.01 0.00 -0.00 -0.12 -0.04 0.06 35 1 -0.06 0.03 -0.12 -0.01 -0.00 0.01 0.08 0.02 -0.22 36 1 0.74 -0.08 0.10 -0.02 0.00 0.00 0.21 -0.01 -0.25 37 1 -0.02 -0.12 -0.25 0.01 -0.01 -0.01 -0.13 0.21 0.42 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 0.09 -0.00 -0.00 0.01 0.00 0.01 -0.18 40 1 0.01 0.06 0.06 -0.00 0.00 0.00 0.03 -0.12 -0.12 41 1 0.01 0.05 -0.01 0.00 0.00 -0.00 -0.00 -0.09 0.02 42 1 -0.25 -0.05 -0.15 0.03 0.00 0.01 -0.34 -0.02 0.03 43 1 0.06 0.06 -0.03 -0.01 -0.01 -0.01 -0.05 0.07 0.12 64 65 66 A A A Frequencies -- 934.0357 944.8781 976.1675 Red. masses -- 3.8833 4.1086 1.3357 Frc consts -- 1.9961 2.1612 0.7499 IR Inten -- 334.1701 20.4120 0.7310 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 -0.03 -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 -0.00 -0.00 5 1 -0.05 -0.01 0.10 -0.04 -0.05 0.01 -0.00 0.00 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.00 -0.00 -0.00 8 7 -0.01 0.02 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 9 7 -0.02 -0.12 0.06 0.01 0.15 -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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 12 6 0.00 -0.03 -0.01 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 13 6 0.01 0.19 -0.04 -0.00 0.15 -0.05 -0.00 0.00 0.00 14 6 -0.04 0.08 -0.11 -0.03 0.05 -0.01 0.00 -0.00 0.00 15 6 0.11 -0.10 0.09 0.08 -0.07 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 -0.00 0.00 -0.00 22 6 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 23 6 0.05 0.14 -0.17 -0.07 -0.19 0.25 -0.00 -0.00 0.01 24 6 -0.03 0.03 0.10 0.03 -0.02 -0.11 0.01 0.00 0.00 25 6 -0.01 0.01 0.04 0.01 -0.02 -0.05 -0.02 -0.00 -0.00 26 6 0.00 0.04 -0.02 -0.00 -0.04 0.02 0.11 0.01 0.03 27 6 0.00 0.05 -0.05 0.00 -0.06 0.06 -0.12 -0.01 -0.03 28 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 29 6 0.01 -0.07 -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 -0.01 -0.00 -0.00 32 1 -0.04 0.07 0.03 -0.04 0.05 0.01 0.00 -0.00 -0.01 33 1 0.02 -0.06 -0.05 0.02 -0.06 -0.04 0.00 -0.01 -0.00 34 1 0.05 -0.02 0.07 0.06 -0.06 0.06 0.00 -0.00 0.00 35 1 -0.13 0.02 -0.02 -0.08 0.07 -0.03 0.00 0.00 -0.00 36 1 0.11 0.01 0.06 0.05 0.00 0.11 0.01 0.00 0.00 37 1 0.09 0.01 -0.36 -0.14 0.00 0.53 -0.03 -0.00 0.00 38 1 0.01 0.05 -0.04 0.00 -0.05 0.07 -0.62 -0.07 -0.14 39 1 0.05 0.02 -0.08 -0.08 -0.02 0.08 0.72 0.07 0.17 40 1 0.03 -0.07 -0.06 -0.03 0.07 0.05 0.03 0.00 0.01 41 1 -0.00 -0.03 0.02 0.00 0.03 -0.01 -0.03 -0.00 -0.01 42 1 0.46 0.04 0.27 0.38 0.02 0.20 0.00 -0.00 0.00 43 1 -0.38 -0.29 -0.14 -0.29 -0.24 -0.16 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 977.0509 1002.5556 1002.7643 Red. masses -- 6.7606 2.5566 1.4402 Frc consts -- 3.8025 1.5140 0.8532 IR Inten -- 11.2847 93.2977 13.2853 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 0.02 0.01 0.03 -0.01 -0.00 -0.01 3 9 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 8 0.00 0.02 0.00 0.01 -0.02 -0.01 -0.00 0.01 0.00 5 1 0.01 -0.01 -0.01 -0.08 0.46 0.01 0.02 -0.14 -0.00 6 7 -0.07 0.38 0.27 0.00 0.01 -0.00 -0.00 -0.00 0.00 7 7 0.04 -0.17 -0.18 -0.00 -0.08 0.03 0.00 0.02 -0.01 8 7 -0.01 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 -0.00 9 7 0.00 -0.01 0.00 0.01 -0.02 -0.01 -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 0.06 0.12 -0.30 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.02 -0.13 0.17 -0.01 -0.02 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.03 0.06 -0.15 0.10 -0.07 0.04 -0.03 0.02 14 6 -0.01 -0.01 -0.00 0.18 -0.07 0.16 -0.05 0.02 -0.05 15 6 -0.00 0.00 0.00 -0.03 0.04 -0.04 0.01 -0.01 0.01 16 6 -0.00 0.00 -0.00 -0.04 0.01 -0.05 0.01 -0.00 0.01 17 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 0.00 0.01 18 6 0.00 -0.00 0.00 0.03 -0.05 0.03 -0.01 0.01 -0.01 19 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.01 0.04 -0.00 -0.00 -0.01 0.00 21 6 0.02 -0.01 -0.01 -0.04 0.00 -0.02 0.01 -0.00 0.01 22 6 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 23 6 0.00 0.01 -0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 24 6 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 25 6 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.02 0.00 0.01 26 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.00 -0.01 -0.00 0.05 0.01 0.01 0.10 0.01 0.02 30 6 0.00 -0.00 0.00 -0.06 -0.01 -0.01 -0.12 -0.01 -0.03 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 1 0.12 -0.13 -0.43 -0.04 0.09 0.03 0.01 -0.03 -0.01 33 1 0.03 -0.44 -0.31 0.02 -0.04 -0.04 -0.01 0.01 0.01 34 1 -0.01 0.00 -0.00 -0.09 0.01 -0.11 0.03 -0.00 0.03 35 1 -0.00 -0.01 -0.00 0.06 -0.03 0.00 -0.02 0.01 -0.00 36 1 -0.05 -0.01 -0.06 0.13 0.01 -0.13 -0.04 -0.00 0.04 37 1 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.00 38 1 0.05 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 39 1 -0.05 -0.00 -0.02 0.01 -0.01 0.00 0.02 -0.00 0.00 40 1 -0.00 -0.01 -0.00 -0.32 -0.02 -0.07 -0.60 -0.06 -0.15 41 1 0.00 -0.00 -0.00 0.37 0.03 0.08 0.70 0.06 0.16 42 1 -0.03 -0.01 -0.02 0.13 -0.03 0.32 -0.04 0.01 -0.09 43 1 -0.02 0.02 0.12 -0.26 -0.25 -0.27 0.08 0.07 0.08 70 71 72 A A A Frequencies -- 1032.8138 1037.3840 1046.7978 Red. masses -- 3.3838 2.8843 3.1021 Frc consts -- 2.1267 1.8288 2.0028 IR Inten -- 465.4031 8.3290 88.6413 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 0.04 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 0.42 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 -0.01 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 0.05 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 -0.03 -0.00 -0.00 -0.00 0.01 -0.01 0.00 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 0.00 -0.00 0.00 -0.05 0.01 20 6 -0.04 -0.10 -0.03 -0.00 -0.00 -0.00 0.03 0.04 0.01 21 6 -0.03 0.04 0.04 -0.00 0.00 0.00 -0.07 0.07 0.04 22 6 0.00 -0.05 0.01 -0.00 -0.00 0.01 0.01 -0.08 0.02 23 6 -0.00 -0.04 0.02 -0.00 0.04 0.00 0.00 -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 -0.01 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 0.10 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 0.01 -0.01 -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 -0.07 -0.04 33 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.02 0.00 34 1 -0.19 0.25 -0.44 -0.01 0.01 -0.01 -0.03 -0.07 0.13 35 1 -0.09 -0.60 -0.11 0.00 -0.02 -0.01 0.12 0.19 -0.05 36 1 0.10 0.02 0.25 0.01 0.00 0.02 0.13 0.01 0.60 37 1 -0.02 -0.02 0.05 -0.01 0.07 0.03 0.01 -0.09 -0.09 38 1 -0.01 -0.02 0.04 0.06 0.25 -0.38 0.00 -0.00 -0.01 39 1 -0.00 0.03 0.02 0.07 -0.43 -0.09 -0.00 0.02 0.00 40 1 -0.01 -0.01 0.01 0.07 0.26 -0.35 -0.00 -0.01 0.01 41 1 -0.00 0.04 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 -0.08 43 1 -0.06 -0.00 0.06 -0.01 0.01 0.03 -0.10 0.14 0.26 73 74 75 A A A Frequencies -- 1052.1619 1099.0949 1148.0208 Red. masses -- 4.3099 2.0590 1.3467 Frc consts -- 2.8111 1.4654 1.0457 IR Inten -- 48.5993 21.0413 11.6560 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 0.00 -0.00 -0.00 -0.00 5 1 -0.03 0.12 0.00 -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 0.01 -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 0.02 -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 0.05 -0.49 -0.31 -0.00 0.01 0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.03 -0.00 -0.00 0.01 -0.01 0.00 -0.01 35 1 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.00 36 1 -0.01 -0.01 -0.13 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 -0.00 0.02 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 0.36 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 -0.03 0.49 41 1 0.00 -0.01 -0.00 -0.01 0.14 0.02 0.13 -0.42 -0.41 42 1 0.12 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 -- 1176.4157 1180.9955 1200.1835 Red. masses -- 1.7142 1.8771 1.8092 Frc consts -- 1.3978 1.5425 1.5354 IR Inten -- 52.8531 23.6197 149.4870 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.04 0.03 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.16 -0.03 0.01 -0.02 -0.00 -0.02 0.10 -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 -0.00 8 7 0.00 0.09 -0.04 0.01 -0.01 -0.07 -0.00 -0.02 0.01 9 7 -0.01 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 -0.02 0.04 0.01 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.01 -0.08 -0.02 -0.02 -0.14 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 -0.00 0.00 -0.00 -0.02 -0.05 -0.02 16 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.05 0.01 17 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.06 -0.06 -0.07 18 6 -0.01 0.01 -0.00 0.00 0.00 0.00 0.02 -0.03 0.03 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 20 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.11 -0.09 -0.10 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 0.00 0.06 -0.04 0.64 0.13 0.00 -0.03 -0.02 33 1 0.06 -0.26 -0.31 -0.11 0.19 0.63 -0.01 0.04 0.03 34 1 0.13 -0.00 0.21 0.02 -0.00 0.03 0.34 0.03 0.48 35 1 0.04 0.11 0.03 0.02 0.04 0.01 0.26 0.60 0.27 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 0.05 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 -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 -0.41 0.06 0.49 -0.12 0.02 0.17 0.06 -0.01 -0.10 43 1 0.28 -0.08 -0.30 0.01 0.01 0.04 -0.08 -0.01 0.05 79 80 81 A A A Frequencies -- 1209.5507 1210.1443 1240.9082 Red. masses -- 1.2143 1.3974 2.6680 Frc consts -- 1.0467 1.2057 2.4205 IR Inten -- 3.9121 3.0672 24.5868 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 5 1 0.00 -0.02 0.01 -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 0.06 -0.04 7 7 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.05 8 7 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 -0.04 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 0.01 0.02 -0.03 -0.08 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 0.03 14 6 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.06 -0.04 15 6 0.01 -0.00 0.01 -0.07 -0.01 -0.07 0.00 -0.00 0.01 16 6 -0.00 -0.00 0.00 0.01 0.03 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 -0.00 -0.01 -0.00 18 6 0.01 -0.01 0.01 -0.03 0.03 -0.04 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.01 0.05 0.04 0.04 -0.00 0.00 -0.00 20 6 -0.01 0.01 -0.01 0.03 -0.08 0.05 0.01 0.02 0.01 21 6 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.03 0.02 22 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.04 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.06 0.07 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 -0.01 0.02 -0.08 -0.06 27 6 -0.01 0.03 0.02 -0.00 0.01 0.00 -0.02 0.01 0.08 28 6 0.02 -0.03 -0.08 0.00 -0.00 -0.01 -0.06 0.09 0.22 29 6 -0.00 -0.02 0.03 -0.00 -0.00 0.01 -0.02 0.04 0.07 30 6 0.00 -0.04 0.01 0.00 -0.01 -0.00 0.02 0.00 -0.10 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.03 32 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.40 -0.19 33 1 0.00 -0.00 -0.01 -0.01 0.04 0.04 -0.07 0.22 0.37 34 1 -0.05 -0.00 -0.07 0.40 0.02 0.58 -0.02 -0.00 -0.02 35 1 0.06 0.12 0.05 -0.28 -0.52 -0.22 0.02 0.05 0.01 36 1 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.03 0.04 -0.08 37 1 -0.02 0.06 0.07 0.00 -0.00 -0.01 0.09 -0.25 -0.34 38 1 0.08 0.08 -0.40 0.01 0.01 -0.07 0.08 -0.05 -0.30 39 1 -0.14 0.49 0.37 -0.03 0.09 0.07 -0.02 0.01 0.09 40 1 -0.11 -0.11 0.48 -0.02 -0.02 0.10 -0.02 0.05 0.07 41 1 0.07 -0.30 -0.19 0.01 -0.06 -0.04 0.09 -0.22 -0.28 42 1 -0.01 0.00 0.01 0.06 -0.01 -0.05 0.04 0.02 0.04 43 1 0.00 -0.00 -0.00 -0.03 0.01 0.04 -0.08 -0.02 0.05 82 83 84 A A A Frequencies -- 1242.6815 1247.9524 1270.0504 Red. masses -- 1.7769 1.8435 4.0336 Frc consts -- 1.6168 1.6916 3.8334 IR Inten -- 25.1578 19.3315 126.1673 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.06 -0.07 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.05 4 8 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 -0.01 5 1 -0.01 0.04 -0.00 0.00 -0.04 -0.01 -0.02 0.03 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 0.03 0.07 -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 -0.02 -0.05 0.01 -0.01 -0.03 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.02 12 6 0.00 0.03 0.00 -0.00 -0.02 -0.01 0.00 -0.07 -0.02 13 6 0.00 -0.04 -0.04 -0.01 0.00 0.02 -0.01 -0.05 0.04 14 6 -0.00 0.06 0.02 0.00 0.02 0.03 0.01 0.21 0.06 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.05 -0.07 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.05 0.04 17 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.11 0.14 0.13 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.08 0.04 0.08 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.11 0.01 20 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.16 -0.10 -0.15 21 6 0.00 -0.02 -0.01 -0.00 -0.03 -0.01 0.01 -0.04 -0.02 22 6 -0.00 0.02 0.00 0.01 0.05 -0.04 -0.01 -0.02 0.02 23 6 -0.00 0.00 0.01 0.02 -0.08 -0.09 -0.00 0.00 0.01 24 6 0.00 0.00 -0.00 0.01 -0.03 -0.04 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 -0.04 0.07 0.15 0.01 -0.01 -0.02 26 6 0.01 -0.04 -0.03 0.01 -0.02 -0.01 0.00 -0.00 -0.01 27 6 -0.01 0.01 0.03 0.00 0.02 -0.02 -0.00 -0.00 0.01 28 6 -0.04 0.05 0.13 -0.03 0.03 0.09 -0.00 0.00 0.01 29 6 -0.01 0.01 0.03 0.01 -0.05 -0.01 -0.00 0.01 0.01 30 6 0.01 0.01 -0.04 -0.00 0.03 0.01 0.00 -0.01 -0.01 31 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.07 0.57 0.26 0.02 -0.21 -0.09 0.01 -0.16 -0.04 33 1 0.10 -0.30 -0.52 -0.03 0.09 0.17 -0.01 0.01 0.11 34 1 0.01 0.00 0.01 0.04 -0.00 0.05 -0.08 0.07 -0.12 35 1 -0.01 -0.03 -0.01 -0.00 0.01 0.01 -0.05 -0.35 -0.05 36 1 0.00 -0.02 -0.04 -0.06 -0.06 0.25 0.10 0.01 -0.43 37 1 0.00 -0.01 -0.00 -0.13 0.37 0.51 0.01 -0.03 -0.03 38 1 0.06 -0.01 -0.25 0.07 0.03 -0.34 -0.00 -0.01 0.01 39 1 -0.00 -0.01 0.02 0.03 -0.06 -0.09 -0.01 0.02 0.03 40 1 0.01 0.03 -0.06 0.08 0.01 -0.31 -0.01 0.00 0.04 41 1 0.06 -0.18 -0.20 0.06 -0.23 -0.19 0.00 -0.01 -0.01 42 1 -0.01 -0.03 -0.09 -0.07 0.01 0.07 -0.42 0.03 0.24 43 1 0.04 0.03 -0.01 0.06 -0.01 -0.05 0.29 0.03 -0.15 85 86 87 A A A Frequencies -- 1276.3441 1294.7609 1308.4443 Red. masses -- 3.7166 3.1744 1.7699 Frc consts -- 3.5672 3.1354 1.7853 IR Inten -- 56.9581 166.3103 39.9149 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 0.01 0.00 2 9 0.03 0.03 0.03 -0.04 -0.03 -0.04 0.01 0.02 0.02 3 9 -0.01 -0.00 -0.01 0.02 0.01 0.02 -0.02 -0.02 -0.02 4 8 -0.00 -0.05 -0.00 0.05 0.02 0.01 0.06 -0.04 0.00 5 1 -0.01 -0.01 -0.02 -0.08 0.68 0.04 -0.09 0.68 0.05 6 7 -0.00 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 0.00 0.02 -0.02 -0.00 -0.02 0.01 8 7 0.02 0.06 -0.06 -0.01 -0.04 0.03 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.07 0.02 -0.09 -0.05 0.00 0.00 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.02 0.02 12 6 0.00 -0.05 -0.02 -0.00 0.03 0.01 0.00 -0.04 -0.01 13 6 -0.02 -0.04 0.02 0.04 0.02 -0.01 0.01 -0.03 0.04 14 6 -0.01 0.17 0.05 -0.07 -0.19 -0.09 -0.12 0.04 -0.04 15 6 0.04 -0.02 0.04 -0.06 -0.01 -0.06 0.03 -0.00 0.03 16 6 -0.03 -0.01 -0.03 0.05 0.02 0.05 -0.01 -0.02 -0.01 17 6 -0.06 -0.06 -0.07 0.07 0.09 0.07 -0.03 -0.04 -0.03 18 6 -0.03 -0.01 -0.03 0.04 -0.01 0.03 -0.03 -0.01 -0.03 19 6 -0.00 0.06 -0.00 -0.00 -0.07 -0.00 0.01 0.03 0.01 20 6 0.05 -0.02 0.05 -0.07 0.03 -0.07 0.06 0.03 0.06 21 6 -0.01 -0.16 0.01 -0.03 -0.00 0.11 0.00 0.02 0.04 22 6 0.01 0.28 -0.01 -0.01 0.12 0.04 -0.02 -0.07 0.04 23 6 -0.02 0.00 0.08 -0.00 -0.06 0.01 0.00 -0.03 -0.02 24 6 0.00 0.10 -0.01 0.02 0.11 -0.07 0.01 0.02 -0.03 25 6 0.01 0.04 -0.06 -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 0.00 -0.02 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 30 6 0.00 -0.03 0.00 -0.00 -0.02 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 -0.07 -0.00 -0.00 0.05 0.01 -0.01 0.03 0.05 33 1 0.01 -0.02 0.03 -0.01 0.01 -0.02 0.00 -0.04 -0.00 34 1 0.08 -0.02 0.10 -0.03 0.03 -0.03 -0.05 -0.02 -0.04 35 1 -0.01 0.06 0.01 0.04 0.02 0.06 -0.02 0.07 0.00 36 1 -0.14 -0.22 0.46 -0.05 -0.03 0.35 0.15 0.10 -0.58 37 1 0.08 -0.31 -0.32 0.01 -0.10 -0.03 -0.01 0.03 0.06 38 1 -0.06 -0.05 0.28 -0.05 -0.05 0.22 -0.01 -0.01 0.04 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 0.04 0.04 -0.01 -0.14 0.02 0.00 -0.06 41 1 0.01 -0.07 -0.03 0.05 -0.21 -0.13 0.02 -0.06 -0.04 42 1 -0.24 0.01 0.14 0.14 0.01 -0.11 -0.06 -0.00 -0.00 43 1 0.24 0.05 -0.13 -0.12 -0.06 0.06 0.22 0.06 -0.06 88 89 90 A A A Frequencies -- 1328.0601 1332.9829 1342.6150 Red. masses -- 1.5270 2.6310 2.2777 Frc consts -- 1.5868 2.7543 2.4191 IR Inten -- 39.5337 7.7295 13.0697 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 -0.01 -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 -0.01 0.01 0.00 -0.02 0.01 0.01 5 1 -0.06 0.44 0.02 0.01 -0.05 -0.01 0.04 -0.27 -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 0.00 0.01 -0.01 -0.11 -0.01 0.01 0.02 9 7 0.00 0.03 -0.01 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 0.00 -0.01 0.01 0.03 0.00 0.03 0.01 0.00 -0.02 14 6 -0.09 -0.02 0.03 0.02 -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 -0.03 -0.01 24 6 -0.01 -0.06 0.04 0.00 -0.02 -0.00 0.02 0.02 -0.06 25 6 0.00 -0.11 0.03 -0.00 -0.02 0.02 -0.02 0.04 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 0.05 -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 0.01 30 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.01 -0.06 -0.02 31 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.05 -0.06 -0.10 0.41 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 -0.01 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 -0.09 -0.06 0.35 -0.01 -0.01 0.04 0.11 0.06 -0.39 37 1 0.00 0.02 -0.00 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 0.04 -0.39 39 1 0.07 -0.23 -0.18 0.04 -0.13 -0.10 0.10 -0.37 -0.28 40 1 -0.08 -0.05 0.36 -0.03 -0.03 0.14 -0.08 -0.11 0.35 41 1 -0.08 0.32 0.23 -0.03 0.11 0.09 -0.06 0.17 0.16 42 1 0.02 -0.00 -0.04 -0.05 0.02 0.02 -0.09 0.01 0.05 43 1 0.14 -0.01 -0.11 -0.35 0.04 0.38 -0.12 -0.01 0.08 91 92 93 A A A Frequencies -- 1362.5671 1371.3619 1378.0842 Red. masses -- 2.4353 3.1793 5.3880 Frc consts -- 2.6639 3.5228 6.0288 IR Inten -- 148.4415 5.1127 6.4538 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 0.03 -0.27 -0.04 6 7 0.01 0.04 -0.05 0.01 0.04 -0.06 0.00 0.01 -0.01 7 7 0.01 0.03 -0.06 0.01 0.04 -0.06 0.00 0.01 -0.00 8 7 0.01 -0.05 0.05 0.00 -0.06 0.08 0.01 0.01 0.00 9 7 -0.03 -0.01 0.13 0.04 -0.01 -0.14 0.01 -0.03 -0.04 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 0.02 0.00 -0.01 -0.00 12 6 -0.01 -0.01 0.05 -0.01 -0.00 0.06 -0.00 -0.01 0.02 13 6 -0.10 0.02 0.05 -0.09 0.02 0.04 -0.07 -0.00 0.04 14 6 0.01 0.00 -0.01 0.03 -0.01 -0.09 0.05 0.06 -0.05 15 6 -0.01 0.01 -0.00 -0.00 0.07 -0.00 0.01 -0.24 0.04 16 6 -0.00 0.00 -0.00 -0.02 0.03 -0.03 0.06 -0.09 0.08 17 6 0.01 0.00 0.01 0.04 -0.09 0.05 -0.12 0.30 -0.13 18 6 0.00 0.00 -0.00 0.00 0.06 0.01 0.01 -0.16 0.01 19 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 0.07 -0.06 0.08 20 6 -0.00 -0.01 0.00 0.00 -0.10 0.01 -0.03 0.31 -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 -0.08 -0.03 0.06 0.12 -0.01 0.02 0.03 23 6 0.01 -0.05 -0.02 -0.01 0.04 0.03 -0.00 -0.00 0.01 24 6 0.01 0.10 -0.02 0.00 -0.06 -0.01 0.01 0.03 -0.03 25 6 0.00 0.09 -0.06 -0.01 -0.11 0.07 -0.00 -0.09 0.05 26 6 -0.01 -0.04 0.04 0.01 0.04 -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 0.02 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 -0.07 -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 0.12 0.11 -0.03 0.10 0.08 -0.01 0.04 0.02 33 1 -0.02 0.02 0.11 -0.02 0.01 0.10 0.01 -0.03 -0.01 34 1 -0.00 0.00 0.01 -0.07 0.04 -0.08 0.27 -0.11 0.33 35 1 -0.00 0.01 0.01 -0.00 0.03 -0.02 0.04 -0.14 0.00 36 1 -0.01 -0.00 0.02 0.03 0.02 -0.12 0.09 0.01 -0.25 37 1 -0.03 0.03 0.10 0.03 -0.06 -0.10 0.01 -0.04 -0.03 38 1 -0.00 -0.04 0.01 0.02 0.05 -0.10 0.02 0.03 -0.09 39 1 0.03 -0.15 -0.06 -0.00 0.06 -0.01 0.02 -0.03 -0.05 40 1 -0.04 -0.06 0.20 0.02 0.04 -0.12 -0.00 0.01 0.02 41 1 -0.01 0.01 0.04 -0.00 0.02 -0.01 -0.01 0.04 0.02 42 1 0.39 -0.08 -0.10 0.31 -0.07 -0.05 0.24 -0.06 -0.07 43 1 0.57 0.03 -0.50 0.57 0.01 -0.53 0.32 0.08 -0.22 94 95 96 A A A Frequencies -- 1390.9002 1393.6073 1427.1846 Red. masses -- 3.5956 3.3649 4.2747 Frc consts -- 4.0983 3.8504 5.1300 IR Inten -- 143.2593 135.4936 64.4781 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 0.20 0.00 -0.01 0.07 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 0.04 -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 0.07 -0.10 -0.03 -0.07 0.11 -0.00 0.01 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 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 12 6 -0.02 0.00 0.07 -0.01 0.02 0.05 0.00 0.00 -0.00 13 6 0.07 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 0.03 -0.06 -0.05 -0.03 15 6 0.02 -0.05 0.02 0.02 0.04 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 0.04 -0.04 -0.01 -0.02 -0.02 -0.10 -0.01 -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 -0.14 -0.07 20 6 -0.01 0.05 -0.01 0.01 -0.01 0.01 -0.09 0.04 -0.10 21 6 0.02 0.01 -0.04 -0.01 -0.01 0.02 -0.00 0.00 0.01 22 6 -0.02 -0.00 0.06 0.02 -0.01 -0.06 0.01 0.01 -0.03 23 6 0.00 0.07 -0.00 0.00 -0.09 -0.00 -0.00 0.01 0.00 24 6 -0.02 -0.18 0.07 0.02 0.20 -0.08 -0.00 -0.02 0.01 25 6 0.00 0.10 -0.04 -0.00 -0.09 0.03 0.00 0.00 -0.00 26 6 -0.02 -0.00 0.07 0.02 -0.00 -0.07 -0.00 0.00 0.01 27 6 0.03 -0.09 -0.07 -0.03 0.09 0.08 0.00 -0.01 -0.01 28 6 0.00 0.07 -0.03 -0.00 -0.06 0.03 -0.00 0.00 -0.00 29 6 -0.02 -0.02 0.11 0.03 0.02 -0.11 -0.00 0.00 0.01 30 6 0.02 -0.05 -0.05 -0.02 0.04 0.05 0.00 -0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 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 0.02 -0.02 0.02 -0.01 -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 -0.63 -0.24 36 1 -0.01 -0.00 0.04 0.05 0.01 -0.17 -0.02 -0.01 0.09 37 1 0.01 0.05 -0.05 -0.01 -0.05 0.07 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 0.15 0.12 0.05 -0.17 -0.12 -0.01 0.03 0.02 40 1 0.04 0.03 -0.19 -0.05 -0.04 0.22 0.01 0.01 -0.02 41 1 0.02 -0.05 -0.05 -0.02 0.04 0.05 -0.00 0.02 0.00 42 1 -0.55 0.09 0.43 -0.60 0.11 0.43 0.03 0.04 -0.17 43 1 0.07 -0.17 -0.27 -0.18 -0.17 -0.06 -0.05 -0.12 -0.06 97 98 99 A A A Frequencies -- 1434.0407 1464.7712 1466.8994 Red. masses -- 4.5477 3.4408 1.3498 Frc consts -- 5.5102 4.3496 1.7113 IR Inten -- 14.0497 19.4809 51.6921 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 -0.00 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 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.03 -0.00 6 7 0.04 0.07 -0.21 -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 -0.21 -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 -0.05 0.00 13 6 0.02 -0.03 -0.01 -0.00 0.00 0.02 -0.02 -0.05 -0.10 14 6 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.00 15 6 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.02 0.01 16 6 0.00 0.01 0.00 0.01 -0.00 0.01 -0.02 0.00 -0.02 17 6 0.00 -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 -0.03 -0.01 -0.04 20 6 0.00 -0.00 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 0.06 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.01 0.02 -0.02 -0.00 0.00 0.00 24 6 -0.00 0.00 0.00 -0.02 -0.11 0.08 0.00 -0.01 -0.00 25 6 0.00 0.00 -0.00 0.00 0.11 -0.06 -0.00 0.01 -0.00 26 6 0.00 -0.00 -0.00 0.05 -0.08 -0.19 0.00 -0.00 -0.01 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 0.01 -0.00 29 6 0.00 -0.00 -0.00 0.05 -0.09 -0.16 0.00 -0.01 -0.01 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 -0.22 -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 0.06 0.00 0.08 35 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.02 -0.00 0.01 36 1 -0.01 -0.01 0.03 -0.03 0.00 0.10 0.00 -0.00 0.01 37 1 -0.00 0.00 0.00 -0.00 0.05 0.01 0.00 -0.00 -0.01 38 1 -0.00 -0.00 0.01 -0.08 -0.20 0.44 -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 0.35 -0.00 -0.01 0.01 41 1 -0.00 -0.00 0.00 0.07 -0.40 -0.15 0.00 -0.02 -0.01 42 1 0.02 0.02 -0.44 -0.01 0.02 -0.08 0.38 -0.22 0.49 43 1 -0.26 -0.11 0.16 0.01 -0.06 -0.05 0.13 0.60 0.37 100 101 102 A A A Frequencies -- 1492.1726 1494.7242 1497.5978 Red. masses -- 4.1222 4.2538 3.1757 Frc consts -- 5.4078 5.5995 4.1964 IR Inten -- 265.8881 411.9137 13.9015 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.03 0.03 0.03 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.02 0.04 0.00 -0.00 -0.03 0.00 -0.03 -0.01 6 7 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.03 -0.06 7 7 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.10 -0.10 8 7 -0.00 0.01 0.00 0.01 -0.05 -0.03 -0.04 0.23 0.18 9 7 0.03 0.01 -0.11 0.03 0.02 -0.11 0.00 -0.01 -0.01 10 7 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.10 0.09 12 6 -0.00 -0.01 0.00 -0.00 0.04 0.01 0.02 -0.18 -0.06 13 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.01 -0.05 -0.01 14 6 -0.00 -0.04 -0.01 0.00 0.02 0.00 0.02 -0.02 -0.01 15 6 -0.00 0.10 -0.01 0.02 -0.07 0.02 -0.00 0.00 0.00 16 6 0.09 -0.03 0.11 -0.10 0.02 -0.12 -0.01 -0.00 -0.01 17 6 -0.12 -0.08 -0.13 0.11 0.10 0.13 0.01 0.02 0.01 18 6 -0.04 0.03 -0.05 0.03 -0.04 0.04 -0.00 -0.01 -0.00 19 6 0.14 -0.01 0.15 -0.13 0.01 -0.14 -0.01 0.00 -0.01 20 6 -0.10 -0.04 -0.10 0.10 0.03 0.10 0.01 -0.00 0.01 21 6 0.00 0.02 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.01 22 6 -0.01 0.01 0.05 -0.01 0.01 0.02 -0.01 -0.01 0.03 23 6 0.03 -0.14 -0.10 0.03 -0.14 -0.10 0.00 -0.02 -0.02 24 6 -0.06 0.12 0.21 -0.07 0.11 0.24 -0.01 0.03 0.02 25 6 0.01 -0.03 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.00 26 6 0.01 0.03 -0.06 0.01 0.03 -0.07 -0.00 0.01 -0.00 27 6 0.01 -0.05 -0.01 0.01 -0.06 -0.00 0.00 -0.00 -0.01 28 6 -0.02 0.00 0.07 -0.02 0.01 0.07 -0.00 -0.01 0.01 29 6 0.00 0.06 -0.02 0.00 0.06 -0.03 -0.00 0.01 -0.00 30 6 0.02 -0.08 -0.06 0.02 -0.08 -0.06 0.00 -0.01 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.02 -0.30 -0.08 33 1 0.00 -0.01 0.00 0.01 0.01 -0.06 -0.06 0.01 0.30 34 1 -0.28 -0.03 -0.37 0.28 0.01 0.37 0.03 -0.00 0.04 35 1 -0.14 -0.17 -0.12 0.13 0.18 0.12 0.01 0.03 0.02 36 1 -0.02 0.01 0.11 0.03 0.01 -0.10 -0.01 0.01 0.04 37 1 -0.07 0.11 0.28 -0.08 0.14 0.31 -0.01 0.01 0.04 38 1 -0.04 0.00 0.16 -0.05 -0.01 0.20 -0.00 0.01 0.01 39 1 -0.06 0.18 0.17 -0.07 0.18 0.19 -0.01 0.03 0.02 40 1 -0.05 0.03 0.21 -0.06 0.02 0.24 -0.01 0.01 0.02 41 1 -0.06 0.20 0.16 -0.06 0.21 0.17 -0.01 0.04 0.03 42 1 0.21 -0.08 0.13 -0.14 0.05 0.03 0.01 0.05 -0.71 43 1 0.05 0.21 0.13 -0.02 -0.10 -0.07 -0.16 -0.28 -0.08 103 104 105 A A A Frequencies -- 1557.9838 1571.6387 1577.4649 Red. masses -- 4.9528 3.9645 8.8764 Frc consts -- 7.0832 5.7696 13.0139 IR Inten -- 85.9323 15.4460 680.8688 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 4 8 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 5 1 0.01 -0.05 0.00 0.00 -0.03 0.00 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 -0.01 -0.01 0.00 -0.00 -0.00 8 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 9 7 -0.01 0.05 0.02 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 0.00 12 6 -0.00 -0.00 0.02 -0.01 0.00 0.03 -0.00 -0.00 0.01 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 -0.08 -0.03 0.10 0.39 0.10 16 6 0.02 0.06 0.02 0.01 0.05 0.01 -0.05 -0.20 -0.04 17 6 0.01 -0.12 0.02 0.01 -0.10 0.02 -0.03 0.36 -0.05 18 6 0.00 0.09 0.01 0.01 0.07 0.01 -0.06 -0.31 -0.09 19 6 0.02 -0.03 0.02 0.01 -0.03 0.01 0.04 0.10 0.04 20 6 -0.01 0.08 -0.02 -0.00 0.07 -0.01 -0.01 -0.30 0.03 21 6 -0.10 -0.10 0.30 -0.04 -0.04 0.12 -0.08 -0.06 0.21 22 6 0.09 0.08 -0.29 0.04 0.03 -0.13 0.06 0.06 -0.21 23 6 -0.01 0.07 0.04 0.01 -0.06 -0.04 -0.01 0.03 0.02 24 6 0.00 -0.14 -0.00 -0.05 0.05 0.20 -0.02 -0.09 0.08 25 6 -0.03 0.04 0.11 0.05 -0.10 -0.18 0.01 -0.04 -0.04 26 6 0.02 0.04 -0.10 -0.01 -0.05 0.08 0.00 -0.00 -0.01 27 6 0.02 -0.11 -0.03 -0.03 0.10 0.06 -0.01 0.00 0.03 28 6 -0.03 0.07 0.08 0.04 -0.02 -0.16 0.01 0.03 -0.06 29 6 0.02 0.02 -0.07 -0.03 -0.06 0.15 -0.01 -0.03 0.06 30 6 0.01 -0.07 -0.02 -0.02 0.12 0.03 -0.01 0.05 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 -0.06 -0.02 0.00 -0.02 -0.01 33 1 0.00 -0.03 -0.02 0.01 -0.04 -0.03 0.00 -0.02 -0.01 34 1 -0.05 0.07 -0.08 -0.02 0.05 -0.04 0.03 -0.22 0.10 35 1 -0.05 -0.06 -0.06 -0.03 -0.04 -0.05 0.07 0.21 0.23 36 1 0.15 -0.03 -0.45 0.06 -0.01 -0.19 0.07 -0.01 -0.23 37 1 0.02 0.02 -0.04 -0.04 0.09 0.18 -0.01 0.03 0.03 38 1 -0.08 -0.02 0.37 0.09 0.01 -0.38 0.01 -0.00 -0.03 39 1 -0.07 0.19 0.22 0.09 -0.27 -0.24 0.02 -0.08 -0.03 40 1 -0.06 -0.03 0.27 0.10 0.02 -0.42 0.03 -0.01 -0.13 41 1 -0.06 0.16 0.18 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 -0.02 -0.02 0.01 -0.04 0.05 0.06 106 107 108 A A A Frequencies -- 1584.0870 1629.1157 1660.0389 Red. masses -- 4.6204 7.1385 8.4852 Frc consts -- 6.8310 11.1625 13.7768 IR Inten -- 81.2479 0.7491 222.8117 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 -0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.00 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 0.32 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 0.01 0.00 0.00 0.01 0.00 -0.13 -0.01 -0.14 16 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.27 -0.05 0.31 17 6 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.20 0.13 -0.24 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.17 0.09 0.18 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.29 0.02 -0.31 20 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.17 -0.16 0.20 21 6 0.01 0.01 -0.04 -0.02 -0.01 0.05 -0.01 -0.00 0.03 22 6 -0.01 -0.01 0.04 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 -0.00 -0.04 0.27 0.04 0.00 -0.00 -0.01 28 6 -0.00 -0.00 0.01 0.01 -0.34 0.10 -0.00 0.00 0.00 29 6 0.00 0.01 -0.01 0.02 0.16 -0.15 0.00 -0.00 -0.01 30 6 0.00 -0.01 -0.00 0.03 -0.25 -0.02 -0.00 0.00 0.01 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 32 1 0.05 -0.56 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.38 -0.41 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.30 -0.04 -0.37 35 1 0.01 0.00 0.01 -0.00 0.01 0.00 0.04 -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 0.01 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 0.01 0.02 -0.07 0.07 0.26 0.00 -0.01 -0.00 42 1 0.02 -0.02 0.06 -0.00 0.00 -0.00 -0.06 0.02 -0.01 43 1 -0.03 0.06 0.11 -0.00 -0.00 0.00 0.00 -0.03 -0.01 109 110 111 A A A Frequencies -- 1682.9926 2367.9320 3113.9297 Red. masses -- 6.0946 12.6779 1.0658 Frc consts -- 10.1709 41.8828 6.0887 IR Inten -- 29.0372 113.1339 6.7033 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 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.17 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.07 -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 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.13 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.13 0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.33 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 0.38 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 -- 3183.5825 3211.3480 3224.9664 Red. masses -- 1.0891 1.1019 1.0887 Frc consts -- 6.5035 6.6950 6.6710 IR Inten -- 79.6360 1.0586 6.2041 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 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.66 -0.47 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.12 0.86 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.29 0.35 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.22 0.89 0.12 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.20 0.21 -0.24 -0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3234.7073 3242.6519 3247.4437 Red. masses -- 1.0900 1.0960 1.0887 Frc consts -- 6.7193 6.7901 6.7645 IR Inten -- 1.1255 5.2746 12.6102 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 0.02 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 -0.08 -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 -0.20 -0.01 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 -0.00 -0.00 0.01 0.97 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 -0.05 -0.01 0.06 -0.45 -0.06 0.00 -0.00 -0.00 39 1 0.00 0.02 -0.02 -0.11 -0.56 0.67 -0.00 -0.00 0.00 40 1 -0.11 0.86 0.12 0.01 -0.04 -0.01 0.00 -0.01 -0.00 41 1 -0.06 -0.30 0.36 -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 0.02 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3247.9951 3249.8970 3287.7697 Red. masses -- 1.0909 1.0955 1.0972 Frc consts -- 6.7805 6.8171 6.9880 IR Inten -- 0.9191 1.6733 3.7217 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 -0.08 -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 -0.02 -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 0.87 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.10 0.06 34 1 0.00 0.97 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 0.20 0.02 -0.00 -0.02 -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 0.00 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 -0.46 -0.07 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.11 -0.55 0.67 -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 -- 3290.8931 3303.1786 3826.5786 Red. masses -- 1.0938 1.0999 1.0661 Frc consts -- 6.9795 7.0707 9.1978 IR Inten -- 14.7504 0.7847 35.0521 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 0.03 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.16 0.81 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5714.54677******************** X -0.20990 -0.67240 0.70981 Y 0.01649 0.72344 0.69019 Z 0.97758 -0.15658 0.14076 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01516 0.00280 0.00265 Rotational constants (GHZ): 0.31582 0.05828 0.05517 Zero-point vibrational energy 801381.7 (Joules/Mol) 191.53482 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.87 23.32 39.64 44.60 59.93 (Kelvin) 64.46 82.09 89.96 124.25 150.13 185.00 199.99 221.54 234.93 249.89 275.90 316.55 344.60 394.97 409.63 420.41 449.35 492.83 510.33 532.27 565.23 575.19 584.77 640.64 644.81 662.60 684.80 693.36 774.79 780.82 800.58 816.92 818.42 831.77 847.61 863.02 919.48 945.63 959.67 962.25 970.35 998.82 1004.60 1062.48 1079.18 1121.39 1128.73 1136.51 1175.43 1214.71 1219.63 1226.74 1237.72 1256.69 1257.88 1284.73 1301.98 1304.96 1343.87 1359.47 1404.49 1405.76 1442.45 1442.75 1485.99 1492.56 1506.11 1513.83 1581.35 1651.75 1692.60 1699.19 1726.80 1740.27 1741.13 1785.39 1787.94 1795.53 1827.32 1836.37 1862.87 1882.56 1910.78 1917.87 1931.72 1960.43 1973.08 1982.76 2001.20 2005.09 2053.40 2063.26 2107.48 2110.54 2146.90 2150.57 2154.71 2241.59 2261.24 2269.62 2279.15 2343.93 2388.43 2421.45 3406.93 4480.25 4580.47 4620.41 4640.01 4654.02 4665.45 4672.35 4673.14 4675.88 4730.37 4734.86 4752.54 5505.59 Zero-point correction= 0.305230 (Hartree/Particle) Thermal correction to Energy= 0.330340 Thermal correction to Enthalpy= 0.331284 Thermal correction to Gibbs Free Energy= 0.245900 Sum of electronic and zero-point Energies= -1753.225430 Sum of electronic and thermal Energies= -1753.200320 Sum of electronic and thermal Enthalpies= -1753.199376 Sum of electronic and thermal Free Energies= -1753.284760 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.292 95.606 179.706 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.002 Vibrational 205.514 89.645 98.701 Vibration 1 0.593 1.986 7.272 Vibration 2 0.593 1.986 7.052 Vibration 3 0.593 1.984 5.998 Vibration 4 0.594 1.984 5.764 Vibration 5 0.594 1.981 5.179 Vibration 6 0.595 1.979 5.035 Vibration 7 0.596 1.975 4.556 Vibration 8 0.597 1.972 4.376 Vibration 9 0.601 1.959 3.741 Vibration 10 0.605 1.946 3.372 Vibration 11 0.611 1.925 2.967 Vibration 12 0.615 1.914 2.818 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.887 2.511 Vibration 15 0.627 1.875 2.395 Vibration 16 0.634 1.851 2.211 Vibration 17 0.647 1.811 1.959 Vibration 18 0.657 1.780 1.807 Vibration 19 0.677 1.720 1.568 Vibration 20 0.683 1.702 1.505 Vibration 21 0.688 1.688 1.461 Vibration 22 0.701 1.650 1.350 Vibration 23 0.722 1.590 1.200 Vibration 24 0.731 1.566 1.145 Vibration 25 0.742 1.534 1.080 Vibration 26 0.760 1.485 0.989 Vibration 27 0.766 1.471 0.963 Vibration 28 0.771 1.456 0.939 Vibration 29 0.805 1.371 0.810 Vibration 30 0.807 1.365 0.801 Vibration 31 0.818 1.338 0.765 Vibration 32 0.833 1.303 0.721 Vibration 33 0.838 1.290 0.705 Vibration 34 0.894 1.165 0.569 Vibration 35 0.898 1.156 0.560 Vibration 36 0.912 1.126 0.531 Vibration 37 0.924 1.101 0.509 Vibration 38 0.925 1.099 0.506 Vibration 39 0.935 1.079 0.489 Vibration 40 0.946 1.055 0.469 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.783070-113 -113.106200 -260.436649 Total V=0 0.194898D+28 27.289806 62.837101 Vib (Bot) 0.846564-129 -129.072340 -297.200046 Vib (Bot) 1 0.142851D+02 1.154882 2.659214 Vib (Bot) 2 0.127840D+02 1.106667 2.548195 Vib (Bot) 3 0.751591D+01 0.875982 2.017022 Vib (Bot) 4 0.667817D+01 0.824657 1.898844 Vib (Bot) 5 0.496643D+01 0.696045 1.602702 Vib (Bot) 6 0.461630D+01 0.664294 1.529594 Vib (Bot) 7 0.362045D+01 0.558762 1.286598 Vib (Bot) 8 0.330168D+01 0.518735 1.194432 Vib (Bot) 9 0.238235D+01 0.377005 0.868086 Vib (Bot) 10 0.196515D+01 0.293395 0.675568 Vib (Bot) 11 0.158605D+01 0.200317 0.461247 Vib (Bot) 12 0.146324D+01 0.165317 0.380656 Vib (Bot) 13 0.131535D+01 0.119042 0.274104 Vib (Bot) 14 0.123683D+01 0.092309 0.212549 Vib (Bot) 15 0.115888D+01 0.064039 0.147455 Vib (Bot) 16 0.104304D+01 0.018300 0.042138 Vib (Bot) 17 0.899035D+00 -0.046223 -0.106433 Vib (Bot) 18 0.818857D+00 -0.086792 -0.199846 Vib (Bot) 19 0.702373D+00 -0.153432 -0.353291 Vib (Bot) 20 0.673609D+00 -0.171592 -0.395106 Vib (Bot) 21 0.653669D+00 -0.184642 -0.425154 Vib (Bot) 22 0.604645D+00 -0.218499 -0.503113 Vib (Bot) 23 0.541225D+00 -0.266622 -0.613920 Vib (Bot) 24 0.518572D+00 -0.285191 -0.656677 Vib (Bot) 25 0.492139D+00 -0.307912 -0.708994 Vib (Bot) 26 0.456057D+00 -0.340980 -0.785136 Vib (Bot) 27 0.445914D+00 -0.350749 -0.807629 Vib (Bot) 28 0.436463D+00 -0.360052 -0.829051 Vib (Bot) 29 0.386610D+00 -0.412726 -0.950338 Vib (Bot) 30 0.383214D+00 -0.416559 -0.959163 Vib (Bot) 31 0.369168D+00 -0.432776 -0.996504 Vib (Bot) 32 0.352606D+00 -0.452710 -1.042403 Vib (Bot) 33 0.346482D+00 -0.460319 -1.059924 Vib (Bot) 34 0.294629D+00 -0.530725 -1.222039 Vib (Bot) 35 0.291193D+00 -0.535818 -1.233767 Vib (Bot) 36 0.280289D+00 -0.552393 -1.271932 Vib (Bot) 37 0.271655D+00 -0.565982 -1.303222 Vib (Bot) 38 0.270876D+00 -0.567230 -1.306096 Vib (Bot) 39 0.264087D+00 -0.578252 -1.331475 Vib (Bot) 40 0.256294D+00 -0.591262 -1.361431 Vib (Bot) 41 0.248979D+00 -0.603837 -1.390387 Vib (V=0) 0.210701D+12 11.323666 26.073705 Vib (V=0) 1 0.147938D+02 1.170080 2.694209 Vib (V=0) 2 0.132938D+02 1.123648 2.587296 Vib (V=0) 3 0.803252D+01 0.904852 2.083499 Vib (V=0) 4 0.719686D+01 0.857143 1.973645 Vib (V=0) 5 0.549154D+01 0.739694 1.703208 Vib (V=0) 6 0.514330D+01 0.711242 1.637695 Vib (V=0) 7 0.415481D+01 0.618551 1.424267 Vib (V=0) 8 0.383933D+01 0.584255 1.345297 Vib (V=0) 9 0.293425D+01 0.467497 1.076452 Vib (V=0) 10 0.252776D+01 0.402736 0.927334 Vib (V=0) 11 0.216300D+01 0.335056 0.771494 Vib (V=0) 12 0.204631D+01 0.310972 0.716039 Vib (V=0) 13 0.190718D+01 0.280391 0.645625 Vib (V=0) 14 0.183407D+01 0.263416 0.606537 Vib (V=0) 15 0.176214D+01 0.246041 0.566531 Vib (V=0) 16 0.165669D+01 0.219241 0.504821 Vib (V=0) 17 0.152872D+01 0.184328 0.424431 Vib (V=0) 18 0.145944D+01 0.164187 0.378054 Vib (V=0) 19 0.136216D+01 0.134230 0.309075 Vib (V=0) 20 0.133890D+01 0.126747 0.291846 Vib (V=0) 21 0.132297D+01 0.121551 0.279881 Vib (V=0) 22 0.128460D+01 0.108768 0.250447 Vib (V=0) 23 0.123683D+01 0.092311 0.212555 Vib (V=0) 24 0.122036D+01 0.086487 0.199145 Vib (V=0) 25 0.120157D+01 0.079749 0.183629 Vib (V=0) 26 0.117675D+01 0.070684 0.162755 Vib (V=0) 27 0.116995D+01 0.068169 0.156965 Vib (V=0) 28 0.116370D+01 0.065842 0.151606 Vib (V=0) 29 0.113203D+01 0.053860 0.124016 Vib (V=0) 30 0.112996D+01 0.053064 0.122184 Vib (V=0) 31 0.112152D+01 0.049806 0.114683 Vib (V=0) 32 0.111183D+01 0.046037 0.106004 Vib (V=0) 33 0.110832D+01 0.044664 0.102843 Vib (V=0) 34 0.108035D+01 0.033564 0.077285 Vib (V=0) 35 0.107861D+01 0.032866 0.075676 Vib (V=0) 36 0.107320D+01 0.030682 0.070648 Vib (V=0) 37 0.106903D+01 0.028990 0.066753 Vib (V=0) 38 0.106866D+01 0.028839 0.066405 Vib (V=0) 39 0.106546D+01 0.027536 0.063404 Vib (V=0) 40 0.106186D+01 0.026067 0.060022 Vib (V=0) 41 0.105856D+01 0.024716 0.056911 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272357D+08 7.435138 17.120038 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000000022 -0.000000088 2 9 -0.000000663 -0.000000080 0.000000307 3 9 -0.000000511 0.000000130 -0.000000029 4 8 -0.000000076 0.000000107 -0.000000117 5 1 -0.000000060 0.000000016 -0.000000001 6 7 -0.000000516 0.000000434 -0.000000416 7 7 -0.000000603 0.000000385 -0.000000326 8 7 -0.000000388 0.000000346 -0.000000341 9 7 0.000000222 -0.000000056 0.000000032 10 7 0.000000974 -0.000000469 0.000000333 11 6 -0.000000667 0.000000444 -0.000000375 12 6 -0.000000349 0.000000373 -0.000000382 13 6 -0.000000257 0.000000274 -0.000000284 14 6 -0.000000192 0.000000123 -0.000000109 15 6 -0.000000407 0.000000085 0.000000021 16 6 -0.000000443 0.000000014 0.000000115 17 6 -0.000000619 -0.000000028 0.000000234 18 6 -0.000000744 -0.000000003 0.000000286 19 6 -0.000000708 -0.000000064 0.000000192 20 6 -0.000000555 0.000000097 0.000000049 21 6 -0.000000074 0.000000056 -0.000000051 22 6 0.000000129 -0.000000021 -0.000000023 23 6 0.000000503 -0.000000118 0.000000004 24 6 0.000000422 -0.000000134 0.000000054 25 6 0.000000545 -0.000000199 0.000000105 26 6 0.000000762 -0.000000254 0.000000119 27 6 0.000000872 -0.000000292 0.000000168 28 6 0.000000765 -0.000000338 0.000000229 29 6 0.000000545 -0.000000309 0.000000245 30 6 0.000000437 -0.000000213 0.000000173 31 6 0.000000894 -0.000000428 0.000000239 32 1 -0.000000831 0.000000485 -0.000000388 33 1 -0.000000188 0.000000348 -0.000000400 34 1 -0.000000344 0.000000015 0.000000085 35 1 -0.000000882 -0.000000094 0.000000382 36 1 -0.000000164 0.000000050 -0.000000012 37 1 0.000000661 -0.000000156 -0.000000001 38 1 0.000000854 -0.000000241 0.000000049 39 1 0.000001047 -0.000000355 0.000000150 40 1 0.000000468 -0.000000318 0.000000266 41 1 0.000000271 -0.000000189 0.000000162 42 1 -0.000000340 0.000000292 -0.000000285 43 1 -0.000000111 0.000000310 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000054 RMS 0.000000008 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 --- 0.00073 0.00284 0.00345 0.00494 0.00612 Eigenvalues --- 0.00791 0.01113 0.01292 0.01465 0.01568 Eigenvalues --- 0.01575 0.01610 0.01748 0.01852 0.01853 Eigenvalues --- 0.01965 0.01973 0.02290 0.02332 0.02336 Eigenvalues --- 0.02432 0.02545 0.02634 0.02674 0.02718 Eigenvalues --- 0.02734 0.02860 0.03047 0.03255 0.03477 Eigenvalues --- 0.03762 0.04228 0.04283 0.04653 0.05085 Eigenvalues --- 0.05543 0.05868 0.06381 0.06423 0.07022 Eigenvalues --- 0.07336 0.07798 0.08284 0.09723 0.10574 Eigenvalues --- 0.10767 0.11022 0.11285 0.11302 0.11648 Eigenvalues --- 0.11760 0.11907 0.11921 0.12536 0.12730 Eigenvalues --- 0.13932 0.14771 0.15497 0.15526 0.16097 Eigenvalues --- 0.17654 0.17709 0.18044 0.18257 0.19031 Eigenvalues --- 0.19372 0.19592 0.19880 0.20394 0.21165 Eigenvalues --- 0.22543 0.23293 0.23484 0.24368 0.25666 Eigenvalues --- 0.26843 0.27352 0.27861 0.28246 0.29529 Eigenvalues --- 0.30839 0.31691 0.33326 0.34511 0.34576 Eigenvalues --- 0.35257 0.35603 0.35879 0.36099 0.36721 Eigenvalues --- 0.36799 0.36860 0.37065 0.37398 0.37466 Eigenvalues --- 0.37780 0.37865 0.37940 0.38275 0.38456 Eigenvalues --- 0.39612 0.40288 0.40936 0.42130 0.43260 Eigenvalues --- 0.43314 0.43412 0.44172 0.44902 0.47281 Eigenvalues --- 0.47405 0.47665 0.48229 0.49453 0.50617 Eigenvalues --- 0.51684 0.52739 0.52842 0.53508 0.54443 Eigenvalues --- 0.56036 0.62801 1.26268 Angle between quadratic step and forces= 77.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35704 0.00000 0.00000 0.00000 0.00000 3.35704 R2 3.20476 0.00000 0.00000 0.00000 0.00000 3.20476 R3 2.53742 -0.00000 0.00000 -0.00000 -0.00000 2.53742 R4 2.57557 -0.00000 0.00000 -0.00000 -0.00000 2.57557 R5 1.82655 -0.00000 0.00000 0.00000 0.00000 1.82655 R6 2.66573 -0.00000 0.00000 0.00000 0.00000 2.66573 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49171 -0.00000 0.00000 0.00000 0.00000 2.49171 R9 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R10 2.49541 -0.00000 0.00000 -0.00000 -0.00000 2.49541 R11 2.54939 -0.00000 0.00000 -0.00000 -0.00000 2.54939 R12 2.72177 -0.00000 0.00000 -0.00000 -0.00000 2.72177 R13 2.52991 0.00000 0.00000 0.00000 0.00000 2.52991 R14 2.53984 0.00000 0.00000 0.00000 0.00000 2.53984 R15 2.19675 0.00000 0.00000 0.00000 0.00000 2.19675 R16 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04367 R17 2.04149 -0.00000 0.00000 -0.00000 -0.00000 2.04149 R18 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R19 2.05659 -0.00000 0.00000 -0.00000 -0.00000 2.05659 R20 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R21 2.96751 0.00000 0.00000 -0.00000 -0.00000 2.96751 R22 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R23 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R24 2.63791 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R25 2.62285 -0.00000 0.00000 0.00000 0.00000 2.62285 R26 2.04732 -0.00000 0.00000 -0.00000 -0.00000 2.04732 R27 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R28 2.59639 -0.00000 0.00000 -0.00000 -0.00000 2.59639 R29 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R30 2.57810 -0.00000 0.00000 -0.00000 -0.00000 2.57810 R31 2.61940 0.00000 0.00000 0.00000 0.00000 2.61940 R32 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R33 2.63967 0.00000 0.00000 -0.00000 -0.00000 2.63967 R34 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R35 2.78152 0.00000 0.00000 -0.00000 -0.00000 2.78152 R36 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R37 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R38 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R39 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R40 2.64877 -0.00000 0.00000 -0.00000 -0.00000 2.64877 R41 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R42 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R43 2.70265 -0.00000 0.00000 -0.00000 -0.00000 2.70265 R44 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R45 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R46 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 A1 1.55365 0.00000 0.00000 0.00000 0.00000 1.55365 A2 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A3 1.78678 -0.00000 0.00000 -0.00000 -0.00000 1.78678 A4 1.78407 -0.00000 0.00000 -0.00000 -0.00000 1.78407 A5 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A6 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A7 2.25887 -0.00000 0.00000 -0.00000 -0.00000 2.25887 A8 1.96046 0.00000 0.00000 -0.00000 -0.00000 1.96046 A9 2.01273 0.00000 0.00000 0.00000 0.00000 2.01273 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12025 -0.00000 0.00000 0.00000 0.00000 2.12025 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96482 -0.00000 0.00000 0.00000 0.00000 1.96482 A16 1.87598 0.00000 0.00000 0.00000 0.00000 1.87598 A17 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A18 1.91829 -0.00000 0.00000 -0.00000 -0.00000 1.91829 A19 1.88099 -0.00000 0.00000 -0.00000 -0.00000 1.88099 A20 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A21 1.83703 -0.00000 0.00000 -0.00000 -0.00000 1.83703 A22 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A23 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A24 1.92926 -0.00000 0.00000 -0.00000 -0.00000 1.92926 A25 1.94919 0.00000 0.00000 -0.00000 -0.00000 1.94919 A26 1.84830 -0.00000 0.00000 0.00000 0.00000 1.84830 A27 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A28 2.11966 -0.00000 0.00000 -0.00000 -0.00000 2.11966 A29 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A30 2.08355 -0.00000 0.00000 0.00000 0.00000 2.08355 A31 2.13132 0.00000 0.00000 -0.00000 -0.00000 2.13132 A32 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 A33 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A34 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09048 A35 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A36 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 A37 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A38 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A39 2.13478 0.00000 0.00000 0.00000 0.00000 2.13478 A40 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A41 2.11022 0.00000 0.00000 0.00000 0.00000 2.11022 A42 2.10310 -0.00000 0.00000 -0.00000 -0.00000 2.10310 A43 2.23288 -0.00000 0.00000 -0.00000 -0.00000 2.23288 A44 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 A45 2.00697 -0.00000 0.00000 -0.00000 -0.00000 2.00697 A46 1.96436 0.00000 0.00000 0.00000 0.00000 1.96436 A47 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A48 2.12762 0.00000 0.00000 -0.00000 -0.00000 2.12762 A49 1.94567 -0.00000 0.00000 -0.00000 -0.00000 1.94567 A50 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A51 2.23682 0.00000 0.00000 -0.00000 -0.00000 2.23682 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A54 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 A55 2.12492 0.00000 0.00000 -0.00000 -0.00000 2.12492 A56 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A57 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A58 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A59 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A60 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A61 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A62 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A63 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A64 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.09676 -0.00000 0.00000 -0.00000 -0.00000 2.09676 A67 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A68 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A69 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A70 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10675 A71 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A72 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D2 3.08643 -0.00000 0.00000 -0.00000 -0.00000 3.08643 D3 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D4 3.12941 0.00000 0.00000 -0.00000 -0.00000 3.12941 D5 -2.89982 -0.00000 0.00000 -0.00000 -0.00000 -2.89982 D6 -0.80741 -0.00000 0.00000 -0.00000 -0.00000 -0.80741 D7 1.26123 -0.00000 0.00000 -0.00000 -0.00000 1.26123 D8 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D9 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 3.13543 0.00000 0.00000 -0.00000 -0.00000 3.13543 D12 -0.00382 -0.00000 0.00000 -0.00000 -0.00000 -0.00382 D13 -3.11109 -0.00000 0.00000 -0.00000 -0.00000 -3.11109 D14 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D15 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D16 0.00599 0.00000 0.00000 0.00000 0.00000 0.00599 D17 -3.13466 0.00000 0.00000 0.00000 0.00000 -3.13466 D18 3.10942 0.00000 0.00000 0.00000 0.00000 3.10942 D19 -0.03123 0.00000 0.00000 0.00000 0.00000 -0.03123 D20 1.78858 0.00000 0.00000 -0.00000 -0.00000 1.78858 D21 -0.32631 0.00000 0.00000 -0.00000 -0.00000 -0.32631 D22 -2.40324 -0.00000 0.00000 -0.00000 -0.00000 -2.40324 D23 -1.31118 0.00000 0.00000 -0.00000 -0.00000 -1.31118 D24 2.85712 0.00000 0.00000 -0.00000 -0.00000 2.85712 D25 0.78019 -0.00000 0.00000 -0.00000 -0.00000 0.78019 D26 0.01064 0.00000 0.00000 0.00000 0.00000 0.01064 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08265 D28 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D29 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D30 1.13640 0.00000 0.00000 -0.00000 -0.00000 1.13640 D31 -0.96712 -0.00000 0.00000 -0.00000 -0.00000 -0.96712 D32 -3.02016 -0.00000 0.00000 -0.00000 -0.00000 -3.02016 D33 -3.05623 0.00000 0.00000 -0.00000 -0.00000 -3.05623 D34 1.12344 -0.00000 0.00000 -0.00000 -0.00000 1.12344 D35 -0.92960 0.00000 0.00000 -0.00000 -0.00000 -0.92960 D36 -0.97180 0.00000 0.00000 -0.00000 -0.00000 -0.97180 D37 -3.07532 -0.00000 0.00000 -0.00000 -0.00000 -3.07532 D38 1.15483 -0.00000 0.00000 -0.00000 -0.00000 1.15483 D39 -0.05605 0.00000 0.00000 0.00000 0.00000 -0.05605 D40 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D41 1.98104 0.00000 0.00000 -0.00000 -0.00000 1.98104 D42 -1.09780 0.00000 0.00000 0.00000 0.00000 -1.09780 D43 -2.18811 0.00000 0.00000 -0.00000 -0.00000 -2.18811 D44 1.01624 0.00000 0.00000 0.00000 0.00000 1.01624 D45 0.10893 0.00000 0.00000 0.00000 0.00000 0.10893 D46 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01886 D47 -1.94750 0.00000 0.00000 0.00000 0.00000 -1.94750 D48 1.20789 0.00000 0.00000 0.00000 0.00000 1.20789 D49 2.23457 0.00000 0.00000 0.00000 0.00000 2.23457 D50 -0.89322 0.00000 0.00000 0.00000 0.00000 -0.89322 D51 -3.10488 0.00000 0.00000 0.00000 0.00000 -3.10488 D52 -0.03761 0.00000 0.00000 0.00000 0.00000 -0.03761 D53 -0.02426 0.00000 0.00000 0.00000 0.00000 -0.02426 D54 3.04301 -0.00000 0.00000 0.00000 0.00000 3.04301 D55 0.06305 -0.00000 0.00000 -0.00000 -0.00000 0.06305 D56 -3.12500 -0.00000 0.00000 -0.00000 -0.00000 -3.12500 D57 -3.01657 0.00000 0.00000 -0.00000 -0.00000 -3.01657 D58 0.07856 -0.00000 0.00000 -0.00000 -0.00000 0.07856 D59 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 D60 -0.06450 0.00000 0.00000 0.00000 0.00000 -0.06450 D61 0.07407 0.00000 0.00000 -0.00000 -0.00000 0.07407 D62 -3.13456 0.00000 0.00000 -0.00000 -0.00000 -3.13456 D63 -3.11214 -0.00000 0.00000 -0.00000 -0.00000 -3.11214 D64 0.10309 0.00000 0.00000 -0.00000 -0.00000 0.10309 D65 0.09730 -0.00000 0.00000 -0.00000 -0.00000 0.09730 D66 -2.97065 0.00000 0.00000 -0.00000 -0.00000 -2.97065 D67 -0.04220 -0.00000 0.00000 -0.00000 -0.00000 -0.04220 D68 3.02227 -0.00000 0.00000 -0.00000 -0.00000 3.02227 D69 3.04878 -0.00000 0.00000 0.00000 0.00000 3.04878 D70 -0.04524 0.00000 0.00000 0.00000 0.00000 -0.04524 D71 0.07871 0.00000 0.00000 0.00000 0.00000 0.07871 D72 -3.11768 0.00000 0.00000 -0.00000 -0.00000 -3.11768 D73 -3.07644 0.00000 0.00000 0.00000 0.00000 -3.07644 D74 0.01036 0.00000 0.00000 -0.00000 -0.00000 0.01036 D75 0.00877 -0.00000 0.00000 0.00000 0.00000 0.00877 D76 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12176 0.00000 0.00000 0.00000 0.00000 -3.12176 D78 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D79 -3.05867 0.00000 0.00000 0.00001 0.00001 -3.05866 D80 0.08220 0.00000 0.00000 0.00001 0.00001 0.08222 D81 0.09580 0.00000 0.00000 0.00002 0.00002 0.09582 D82 -3.04651 0.00000 0.00000 0.00001 0.00001 -3.04650 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D85 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D86 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D91 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D92 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D93 3.13264 -0.00000 0.00000 -0.00000 -0.00000 3.13264 D94 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D97 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D98 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D99 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D100 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D104 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D105 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.712775D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7765 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6959 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3427 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3629 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9666 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4106 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3186 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3521 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3491 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4403 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3388 -DE/DX = 0.0 ! ! R14 R(9,24) 1.344 -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) 1.5481 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0934 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5703 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4759 -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) 1.388 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.399 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3739 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3643 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3861 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3969 -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) 1.4016 -DE/DX = 0.0 ! ! R37 R(25,30) 1.402 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3859 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -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) 1.4019 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4302 -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) 89.0175 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.703 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3747 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2197 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7201 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8208 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4238 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.3261 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3207 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1966 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4814 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3637 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.918 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7182 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5762 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4857 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4469 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9097 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7729 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6321 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2541 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5022 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0771 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5384 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.6803 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8999 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8706 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4477 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5867 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3783 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1156 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3733 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5285 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7755 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.585 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.3376 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.0818 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.436 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.3141 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.5402 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9065 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.4987 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9348 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0698 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9912 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5497 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4825 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9035 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.4785 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3584 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1601 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.6241 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8661 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5061 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7489 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2336 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0175 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7298 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6402 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6285 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8028 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3861 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.811 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9163 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.948 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1356 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8254 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7943 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3803 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7079 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8947 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3974 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9274 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9871 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.275 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8393 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1208 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3017 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.1477 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.2612 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.2632 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1647 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7609 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2966 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6467 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2191 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.2523 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0325 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5713 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3432 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6029 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.1566 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7895 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4782 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.6962 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6953 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.1248 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.7008 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.7017 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6096 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6226 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7196 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9412 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.1108 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.412 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.0423 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.1089 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.3683 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.262 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.6801 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.2029 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1668 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.2112 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.6156 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.5049 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.8995 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.3693 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2262 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2415 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.9679 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5837 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.2069 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.0315 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.1779 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.8968 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.1549 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.39 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3519 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6125 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0496 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.8368 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.5012 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8548 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.6956 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.2438 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5969 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.3127 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.9065 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.5751 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.2057 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.418 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.1631 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.6824 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.592 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5096 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6299 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2671 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5933 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5026 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7986 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8637 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4323 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.2481 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.7107 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.4899 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.5513 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8283 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6149 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2129 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3439 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8452 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1045 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1949 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8554 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0787 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9226 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4869 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.357 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0761 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9989 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7687 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1542 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0939 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9501 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9835 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0275 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0431 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.992 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9127 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0363 -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 0.289679D+01 0.736291D+01 0.245600D+02 x -0.621531D-01 -0.157977D+00 -0.526956D+00 y -0.257788D+01 -0.655231D+01 -0.218562D+02 z 0.131988D+01 0.335481D+01 0.111904D+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 0.476417D+03 0.705977D+02 0.785505D+02 aniso 0.652153D+03 0.966391D+02 0.107525D+03 xx 0.195604D+03 0.289856D+02 0.322508D+02 yx -0.450490D+02 -0.667557D+01 -0.742757D+01 yy 0.380480D+03 0.563813D+02 0.627326D+02 zx -0.712658D+01 -0.105605D+01 -0.117501D+01 zy -0.157124D+03 -0.232833D+02 -0.259062D+02 zz 0.853166D+03 0.126426D+03 0.140668D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.30743161 17.53768635 -2.42147540 9 -0.74653121 8.84179619 -11.22225499 9 5.53047985 16.78662883 -13.08405831 8 5.19398562 13.51400170 -5.74200570 1 3.40188592 13.34460531 -5.43220352 7 9.66440709 7.82751935 -9.05372748 7 9.19862311 11.13354342 -11.73044032 7 8.93464666 11.89361383 -9.30531536 7 3.72319628 21.32001683 -5.50962758 7 0.22630288 34.72534948 -1.68849497 6 9.63262000 8.68960955 -11.47372501 6 9.21011811 9.89762469 -7.74341661 6 8.35707230 14.48626190 -8.71150105 6 5.54502601 14.87723344 -8.00573743 6 3.77927464 13.86939880 -10.16733925 6 2.22696536 11.77551201 -9.73009908 6 0.73570928 10.84995317 -11.67916146 6 0.63606373 12.04648668 -14.03446570 6 2.24118129 14.04996765 -14.42290920 6 3.81713177 14.93024756 -12.58223385 6 4.92332289 17.57989868 -7.70902687 6 4.29949276 18.85661767 -5.50855624 6 3.53502628 20.41832194 -1.24851647 6 3.31144671 22.21558544 -3.16886057 6 2.65589444 24.89429911 -2.80611793 6 2.39262818 25.95006721 -0.39128447 6 1.76758793 28.47613134 -0.09599083 6 1.39614468 29.99873066 -2.23133984 6 1.66093323 28.96263796 -4.65510314 6 2.28562173 26.43482114 -4.92963401 6 0.75100044 32.60628725 -1.93341708 1 9.94963166 7.48591787 -13.09459346 1 9.06262565 10.05637054 -5.71346242 1 2.23980709 10.76383028 -7.95025214 1 -0.77673899 11.44390183 -15.40324407 1 4.92505226 18.72942295 -9.40649908 1 3.26215814 20.67621439 0.75999371 1 2.68755708 24.80844189 1.28613315 1 1.56887550 29.28278237 1.77767487 1 1.37412866 30.14472877 -6.30501228 1 2.49461730 25.61529657 -6.79585764 1 8.82867902 15.61818361 -10.36252861 1 9.50166429 15.09491060 -7.10253812 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.289679D+01 0.736291D+01 0.245600D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.289679D+01 0.736291D+01 0.245600D+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 0.476417D+03 0.705977D+02 0.785505D+02 aniso 0.652153D+03 0.966391D+02 0.107525D+03 xx 0.196903D+03 0.291780D+02 0.324649D+02 yx -0.151328D+02 -0.224245D+01 -0.249507D+01 yy 0.627983D+03 0.930574D+02 0.103540D+03 zx 0.493468D+02 0.731244D+01 0.813619D+01 zy 0.283493D+03 0.420093D+02 0.467417D+02 zz 0.604364D+03 0.895575D+02 0.996462D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\27-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1844333402,5.3419012041, 7.7238874767\F,-0.3288789044,7.423296758,1.4494725119\F,2.9577134202,1 0.1734088572,4.8132099855\O,2.7190596719,5.9286158321,5.0385044852\H,1 .7686796224,5.7542917149,5.0130821716\N,5.1610291196,6.0851070381,1.61 28934481\N,4.9220680303,8.1465301981,2.5190866018\N,4.7496113381,7.189 7146462,3.458747685\N,1.8841756037,7.7128240344,8.7538344656\N,-0.1021 502856,9.1720833665,15.9482764382\C,5.1657059224,7.4329548238,1.435016 6604\C,4.8914594436,5.9706839071,2.8985188967\C,4.4193304283,7.5396378 192,4.8162926877\C,2.9210032007,7.3211329082,5.1386488783\C,2.01844164 07,8.1081589093,4.1228041377\C,1.2068245611,7.4078175788,3.2245523118\ C,0.4464894578,8.112700854,2.3018152102\C,0.4122124852,9.511248638,2.2 962619661\C,1.2518391657,10.1664310792,3.1643050244\C,2.0585233506,9.5 010765518,4.040547624\C,2.5699873771,7.837819033,6.4758667262\C,2.2061 290622,7.1139519278,7.6005747812\C,1.7425103637,5.4899320462,9.3544778 595\C,1.6335627412,6.8294528856,9.7352866966\C,1.2640569171,7.30949919 44,11.0767621032\C,1.0900402573,6.4288709241,12.1531994821\C,0.7385009 892,6.9036372644,13.406873001\C,0.5556796857,8.279163543,13.6048181829 \C,0.7304664679,9.1687337459,12.5355105183\C,1.0815960877,8.683769377, 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Rockne Job cpu time: 0 days 2 hours 45 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 41 minutes 19.8 seconds. File lengths (MBytes): RWF= 1417 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 27 02:12:20 2023.