Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_methanol.com Output=isavuconazole_2113413_APF_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-105082.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= 105084. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3226 1062. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 945 574. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54564921 A.U. after 20 cycles NFock= 20 Conv=0.34D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03687 -24.75992 -24.75985 -19.23470 -14.46894 Alpha occ. eigenvalues -- -14.40467 -14.40082 -14.38337 -14.36907 -10.32556 Alpha occ. eigenvalues -- -10.31276 -10.30277 -10.29623 -10.29044 -10.28690 Alpha occ. eigenvalues -- -10.28152 -10.27650 -10.27540 -10.27166 -10.26865 Alpha occ. eigenvalues -- -10.26118 -10.25847 -10.25546 -10.24788 -10.24710 Alpha occ. eigenvalues -- -10.24330 -10.23866 -10.23029 -10.22459 -10.20349 Alpha occ. eigenvalues -- -8.05190 -5.99822 -5.99450 -5.99236 -1.24889 Alpha occ. eigenvalues -- -1.24370 -1.11241 -1.09256 -1.01949 -0.93855 Alpha occ. eigenvalues -- -0.93572 -0.90678 -0.89249 -0.87167 -0.85407 Alpha occ. eigenvalues -- -0.85076 -0.82554 -0.79229 -0.79040 -0.76749 Alpha occ. eigenvalues -- -0.76068 -0.73698 -0.68813 -0.67549 -0.65112 Alpha occ. eigenvalues -- -0.64867 -0.63464 -0.62798 -0.61733 -0.60890 Alpha occ. eigenvalues -- -0.59146 -0.58088 -0.56634 -0.55870 -0.55197 Alpha occ. eigenvalues -- -0.54129 -0.53116 -0.51699 -0.51281 -0.50559 Alpha occ. eigenvalues -- -0.49065 -0.48425 -0.48074 -0.47378 -0.47048 Alpha occ. eigenvalues -- -0.46307 -0.45702 -0.45286 -0.44787 -0.44719 Alpha occ. eigenvalues -- -0.43940 -0.43695 -0.42887 -0.42586 -0.42247 Alpha occ. eigenvalues -- -0.41857 -0.39895 -0.39760 -0.38755 -0.38297 Alpha occ. eigenvalues -- -0.38029 -0.37638 -0.37292 -0.36159 -0.35189 Alpha occ. eigenvalues -- -0.34730 -0.33284 -0.32905 -0.32306 -0.31577 Alpha occ. eigenvalues -- -0.30694 -0.29742 -0.28762 -0.28116 -0.27046 Alpha occ. eigenvalues -- -0.26496 -0.24600 -0.19257 Alpha virt. eigenvalues -- -0.15591 -0.07501 -0.02657 -0.01821 -0.00178 Alpha virt. eigenvalues -- 0.00436 0.00817 0.01100 0.02723 0.03529 Alpha virt. eigenvalues -- 0.05023 0.06644 0.08770 0.09948 0.10479 Alpha virt. eigenvalues -- 0.10852 0.12142 0.12736 0.13824 0.14019 Alpha virt. eigenvalues -- 0.15110 0.15463 0.15642 0.16235 0.17043 Alpha virt. eigenvalues -- 0.17525 0.17611 0.17720 0.18687 0.18978 Alpha virt. eigenvalues -- 0.20081 0.20554 0.20891 0.21966 0.22438 Alpha virt. eigenvalues -- 0.23217 0.24021 0.24927 0.25565 0.26487 Alpha virt. eigenvalues -- 0.27338 0.28740 0.29305 0.29971 0.30445 Alpha virt. eigenvalues -- 0.32164 0.32582 0.33914 0.34909 0.35659 Alpha virt. eigenvalues -- 0.36382 0.37458 0.38617 0.40032 0.40492 Alpha virt. eigenvalues -- 0.41328 0.43016 0.44490 0.45429 0.46799 Alpha virt. eigenvalues -- 0.47552 0.48322 0.49315 0.49813 0.49997 Alpha virt. eigenvalues -- 0.50450 0.51473 0.52437 0.53260 0.53511 Alpha virt. eigenvalues -- 0.53947 0.54232 0.54349 0.54999 0.55414 Alpha virt. eigenvalues -- 0.55945 0.56514 0.57279 0.57675 0.57977 Alpha virt. eigenvalues -- 0.58716 0.58828 0.59316 0.59639 0.60051 Alpha virt. eigenvalues -- 0.60403 0.61280 0.61723 0.62377 0.62625 Alpha virt. eigenvalues -- 0.63906 0.64360 0.65007 0.65390 0.65603 Alpha virt. eigenvalues -- 0.66149 0.66666 0.66690 0.67327 0.68177 Alpha virt. eigenvalues -- 0.70190 0.70563 0.70639 0.71469 0.72302 Alpha virt. eigenvalues -- 0.72359 0.73116 0.73930 0.74832 0.75870 Alpha virt. eigenvalues -- 0.76051 0.77043 0.77478 0.77824 0.78596 Alpha virt. eigenvalues -- 0.78727 0.79228 0.79820 0.80049 0.80559 Alpha virt. eigenvalues -- 0.82098 0.82449 0.82679 0.83215 0.83644 Alpha virt. eigenvalues -- 0.84035 0.84574 0.85989 0.86096 0.86585 Alpha virt. eigenvalues -- 0.86910 0.87740 0.87990 0.88652 0.89047 Alpha virt. eigenvalues -- 0.89781 0.90315 0.90824 0.91380 0.92425 Alpha virt. eigenvalues -- 0.92926 0.94031 0.94343 0.95164 0.96369 Alpha virt. eigenvalues -- 0.96914 0.98004 0.98929 0.99472 1.00703 Alpha virt. eigenvalues -- 1.01532 1.02732 1.04340 1.05487 1.06028 Alpha virt. eigenvalues -- 1.07764 1.09546 1.10828 1.11543 1.12369 Alpha virt. eigenvalues -- 1.13078 1.15084 1.16330 1.16439 1.18081 Alpha virt. eigenvalues -- 1.19210 1.20052 1.21497 1.22043 1.22528 Alpha virt. eigenvalues -- 1.23543 1.23821 1.24860 1.25672 1.27610 Alpha virt. eigenvalues -- 1.27758 1.28984 1.29983 1.30549 1.31153 Alpha virt. eigenvalues -- 1.31538 1.33557 1.34253 1.35098 1.35363 Alpha virt. eigenvalues -- 1.36276 1.36466 1.37350 1.37661 1.38204 Alpha virt. eigenvalues -- 1.39310 1.40000 1.40731 1.41920 1.42274 Alpha virt. eigenvalues -- 1.44059 1.44371 1.45567 1.46098 1.47136 Alpha virt. eigenvalues -- 1.47702 1.48487 1.49443 1.49867 1.50071 Alpha virt. eigenvalues -- 1.51558 1.51688 1.53063 1.53858 1.55078 Alpha virt. eigenvalues -- 1.57203 1.58379 1.61280 1.62038 1.64177 Alpha virt. eigenvalues -- 1.66353 1.66665 1.68757 1.70155 1.71794 Alpha virt. eigenvalues -- 1.72515 1.74614 1.75315 1.76314 1.76777 Alpha virt. eigenvalues -- 1.77084 1.78346 1.79078 1.79822 1.80635 Alpha virt. eigenvalues -- 1.81280 1.81860 1.82933 1.83248 1.84023 Alpha virt. eigenvalues -- 1.85215 1.86527 1.87419 1.88134 1.88615 Alpha virt. eigenvalues -- 1.88807 1.90973 1.91285 1.91820 1.91947 Alpha virt. eigenvalues -- 1.92907 1.92989 1.94280 1.94602 1.95506 Alpha virt. eigenvalues -- 1.95961 1.96477 1.96913 1.97846 1.99347 Alpha virt. eigenvalues -- 2.00297 2.01165 2.02307 2.02474 2.02984 Alpha virt. eigenvalues -- 2.04636 2.05174 2.05975 2.06032 2.06973 Alpha virt. eigenvalues -- 2.08489 2.09078 2.09790 2.10544 2.11230 Alpha virt. eigenvalues -- 2.12453 2.13078 2.14704 2.15781 2.16814 Alpha virt. eigenvalues -- 2.18762 2.19943 2.21973 2.22700 2.24131 Alpha virt. eigenvalues -- 2.24521 2.25710 2.26265 2.27695 2.27977 Alpha virt. eigenvalues -- 2.28455 2.29667 2.30243 2.30755 2.31317 Alpha virt. eigenvalues -- 2.32270 2.32703 2.33987 2.35665 2.36488 Alpha virt. eigenvalues -- 2.37651 2.38610 2.39017 2.39547 2.40226 Alpha virt. eigenvalues -- 2.41175 2.43013 2.43568 2.44650 2.45270 Alpha virt. eigenvalues -- 2.47344 2.47624 2.48141 2.49259 2.49614 Alpha virt. eigenvalues -- 2.50104 2.51091 2.51793 2.53047 2.53574 Alpha virt. eigenvalues -- 2.55093 2.55451 2.56939 2.58420 2.59461 Alpha virt. eigenvalues -- 2.59652 2.60844 2.61289 2.62367 2.63120 Alpha virt. eigenvalues -- 2.63730 2.63934 2.64227 2.66027 2.66358 Alpha virt. eigenvalues -- 2.67568 2.68661 2.69754 2.70248 2.70913 Alpha virt. eigenvalues -- 2.72129 2.74541 2.76490 2.77483 2.78722 Alpha virt. eigenvalues -- 2.80702 2.81441 2.82833 2.83098 2.83557 Alpha virt. eigenvalues -- 2.85112 2.87368 2.89167 2.90772 2.93687 Alpha virt. eigenvalues -- 2.95092 2.95847 2.97688 2.98816 3.04617 Alpha virt. eigenvalues -- 3.05270 3.06769 3.07418 3.09171 3.12719 Alpha virt. eigenvalues -- 3.14665 3.16832 3.18024 3.19398 3.21611 Alpha virt. eigenvalues -- 3.25476 3.26518 3.30843 3.33317 3.36102 Alpha virt. eigenvalues -- 3.39130 3.41192 3.42170 3.44129 3.45337 Alpha virt. eigenvalues -- 3.48587 3.51243 3.51987 3.57109 3.67869 Alpha virt. eigenvalues -- 3.79500 3.83783 3.95225 4.04134 4.04582 Alpha virt. eigenvalues -- 4.06033 4.08916 4.11673 4.13327 4.15456 Alpha virt. eigenvalues -- 4.15791 4.17607 4.18948 4.22540 4.23282 Alpha virt. eigenvalues -- 4.29200 4.32631 4.34565 4.38374 4.42057 Alpha virt. eigenvalues -- 4.42916 4.43527 4.47328 4.53859 4.63121 Alpha virt. eigenvalues -- 4.65129 4.71381 4.78884 4.91016 5.24446 Alpha virt. eigenvalues -- 5.57381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.229641 -0.000000 -0.000003 0.022245 -0.000929 0.000000 2 F -0.000000 9.099663 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.131474 0.000009 0.000001 -0.000000 4 O 0.022245 0.000000 0.000009 8.206633 0.287665 -0.000043 5 H -0.000929 0.000000 0.000001 0.287665 0.376274 0.000003 6 N 0.000000 0.000000 -0.000000 -0.000043 0.000003 6.772180 7 N 0.000000 0.000000 -0.000076 0.000105 0.000002 -0.067813 8 N -0.000031 -0.000000 -0.000325 -0.002171 -0.000182 -0.075560 9 N -0.074733 -0.000000 -0.000006 0.000247 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 0.448996 12 C 0.000002 -0.000000 -0.000008 0.003973 -0.000307 0.505148 13 C -0.000097 0.000000 -0.002873 -0.067990 0.008275 0.005669 14 C -0.002192 -0.000019 -0.001341 0.197146 -0.024412 -0.000037 15 C 0.000869 0.004254 -0.063477 -0.036069 -0.005459 -0.000097 16 C -0.000021 -0.040727 0.002097 -0.003741 0.004144 -0.000227 17 C -0.000009 0.274525 0.000068 0.000933 -0.000012 -0.000014 18 C 0.000001 -0.043020 0.001887 -0.000007 -0.000035 0.000000 19 C -0.000003 0.004436 -0.039750 -0.000097 0.000011 0.000001 20 C -0.000067 0.000060 0.251189 0.002583 0.000396 0.000010 21 C -0.073815 0.000000 -0.002551 -0.055626 -0.003993 -0.000000 22 C 0.265549 0.000000 0.000737 -0.007841 0.001375 0.000000 23 C 0.308186 0.000000 0.000000 0.000588 -0.000164 0.000000 24 C -0.072424 0.000000 -0.000000 0.000025 -0.000003 0.000000 25 C 0.001952 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000134 -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 0.000132 -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 -0.041164 33 H 0.000033 -0.000000 0.000000 0.004222 -0.000150 -0.029868 34 H -0.000059 -0.000732 -0.000013 0.008246 0.000307 0.000011 35 H -0.000000 0.000126 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004267 -0.000000 0.017410 0.002693 -0.000026 -0.000000 37 H -0.026271 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 0.000092 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012091 0.002879 -0.000199 -0.000177 43 H 0.000973 -0.000000 0.000126 -0.001373 -0.000276 0.000109 7 8 9 10 11 12 1 S 0.000000 -0.000031 -0.074733 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000076 -0.000325 -0.000006 0.000000 0.000006 -0.000008 4 O 0.000105 -0.002171 0.000247 0.000000 0.000006 0.003973 5 H 0.000002 -0.000182 0.000004 0.000000 0.000001 -0.000307 6 N -0.067813 -0.075560 -0.000000 0.000000 0.448996 0.505148 7 N 6.799116 0.280376 -0.000000 0.000000 0.467959 -0.103429 8 N 0.280376 6.749719 0.000000 0.000000 -0.116098 0.376380 9 N -0.000000 0.000000 6.945373 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.741255 0.000000 0.000000 11 C 0.467959 -0.116098 0.000000 0.000000 4.719297 -0.125458 12 C -0.103429 0.376380 -0.000000 0.000000 -0.125458 4.698940 13 C -0.052483 0.230796 -0.000024 -0.000000 0.009075 -0.041163 14 C -0.001385 -0.043709 0.002695 -0.000000 -0.000072 -0.001854 15 C 0.000944 -0.006167 -0.000077 -0.000000 0.000363 0.000326 16 C -0.000670 0.003967 -0.000000 0.000000 0.000200 0.001790 17 C 0.000038 -0.000135 -0.000000 0.000000 0.000093 0.000019 18 C -0.000045 0.000032 0.000000 0.000000 -0.000003 0.000002 19 C -0.000051 -0.000227 -0.000001 0.000000 -0.000009 -0.000014 20 C 0.003466 -0.001840 -0.000020 0.000000 0.000058 -0.000029 21 C -0.000113 0.004746 -0.047515 0.000000 0.000000 0.000258 22 C -0.000001 -0.000007 0.375376 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.111508 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.459854 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063411 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.004993 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000148 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.099594 0.000000 0.000000 29 C -0.000000 0.000000 0.000641 -0.000052 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010273 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.890739 0.000000 0.000000 32 H -0.047689 0.005387 -0.000000 0.000000 0.404170 0.006030 33 H 0.003000 -0.040599 -0.000000 0.000000 0.005529 0.391045 34 H -0.000046 0.000143 0.000000 0.000000 -0.000010 0.000686 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000023 0.001012 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003744 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000019 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000530 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000509 -0.000000 0.000000 41 H -0.000000 0.000000 0.016007 -0.000000 0.000000 -0.000000 42 H 0.004500 -0.029714 0.000002 0.000000 -0.000041 0.003851 43 H 0.002495 -0.036235 -0.000023 0.000000 -0.000211 -0.000932 13 14 15 16 17 18 1 S -0.000097 -0.002192 0.000869 -0.000021 -0.000009 0.000001 2 F 0.000000 -0.000019 0.004254 -0.040727 0.274525 -0.043020 3 F -0.002873 -0.001341 -0.063477 0.002097 0.000068 0.001887 4 O -0.067990 0.197146 -0.036069 -0.003741 0.000933 -0.000007 5 H 0.008275 -0.024412 -0.005459 0.004144 -0.000012 -0.000035 6 N 0.005669 -0.000037 -0.000097 -0.000227 -0.000014 0.000000 7 N -0.052483 -0.001385 0.000944 -0.000670 0.000038 -0.000045 8 N 0.230796 -0.043709 -0.006167 0.003967 -0.000135 0.000032 9 N -0.000024 0.002695 -0.000077 -0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009075 -0.000072 0.000363 0.000200 0.000093 -0.000003 12 C -0.041163 -0.001854 0.000326 0.001790 0.000019 0.000002 13 C 5.043694 0.340374 -0.078071 -0.007213 -0.000020 -0.000056 14 C 0.340374 4.995125 0.228141 -0.044272 0.004365 -0.000414 15 C -0.078071 0.228141 5.292323 0.428985 -0.022317 -0.016600 16 C -0.007213 -0.044272 0.428985 5.223681 0.487006 -0.084356 17 C -0.000020 0.004365 -0.022317 0.487006 4.522691 0.496872 18 C -0.000056 -0.000414 -0.016600 -0.084356 0.496872 5.088253 19 C 0.000879 0.008818 -0.067839 -0.064610 -0.023103 0.470383 20 C 0.000646 -0.045851 0.476933 -0.040590 -0.025156 -0.058482 21 C -0.075681 0.370067 -0.071300 0.001498 0.000092 -0.000159 22 C -0.001386 -0.027227 0.001593 0.000162 -0.000004 -0.000002 23 C -0.000001 0.000055 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000165 0.000003 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000133 0.000003 0.000003 0.000005 0.000001 0.000000 33 H 0.001932 -0.000254 0.000094 0.000047 0.000000 0.000000 34 H -0.000734 -0.009158 -0.042276 0.360245 -0.017380 0.006006 35 H 0.000000 0.000013 0.000502 0.005080 -0.043754 0.367468 36 H -0.001304 -0.023918 -0.008981 -0.000220 0.000008 -0.000014 37 H -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.374111 -0.029423 -0.006088 0.000056 0.000010 -0.000009 43 H 0.387373 -0.039923 0.005732 0.000008 -0.000000 0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000067 -0.073815 0.265549 0.308186 -0.072424 2 F 0.004436 0.000060 0.000000 0.000000 0.000000 0.000000 3 F -0.039750 0.251189 -0.002551 0.000737 0.000000 -0.000000 4 O -0.000097 0.002583 -0.055626 -0.007841 0.000588 0.000025 5 H 0.000011 0.000396 -0.003993 0.001375 -0.000164 -0.000003 6 N 0.000001 0.000010 -0.000000 0.000000 0.000000 0.000000 7 N -0.000051 0.003466 -0.000113 -0.000001 -0.000000 -0.000000 8 N -0.000227 -0.001840 0.004746 -0.000007 -0.000000 -0.000000 9 N -0.000001 -0.000020 -0.047515 0.375376 -0.111508 0.459854 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000009 0.000058 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000014 -0.000029 0.000258 -0.000002 -0.000000 -0.000000 13 C 0.000879 0.000646 -0.075681 -0.001386 -0.000001 0.000004 14 C 0.008818 -0.045851 0.370067 -0.027227 0.000055 -0.000165 15 C -0.067839 0.476933 -0.071300 0.001593 0.000007 0.000003 16 C -0.064610 -0.040590 0.001498 0.000162 -0.000001 0.000000 17 C -0.023103 -0.025156 0.000092 -0.000004 -0.000000 0.000000 18 C 0.470383 -0.058482 -0.000159 -0.000002 -0.000000 -0.000000 19 C 5.362274 0.564338 0.001508 -0.000018 0.000000 0.000000 20 C 0.564338 4.560487 -0.003583 0.000195 -0.000000 0.000000 21 C 0.001508 -0.003583 5.221783 0.454751 0.005149 0.004428 22 C -0.000018 0.000195 0.454751 5.015079 -0.054108 -0.064469 23 C 0.000000 -0.000000 0.005149 -0.054108 5.464640 0.452194 24 C 0.000000 0.000000 0.004428 -0.064469 0.452194 4.691756 25 C 0.000000 0.000000 -0.000216 0.012029 -0.070467 0.338649 26 C -0.000000 0.000000 0.000004 -0.000077 -0.016583 -0.045336 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000095 0.006301 28 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000607 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000214 0.006804 30 C -0.000000 -0.000000 -0.000019 -0.000022 0.011242 -0.041984 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000036 -0.000000 0.000000 0.000000 34 H 0.000064 0.003342 0.000596 -0.000013 -0.000000 -0.000000 35 H -0.031128 0.002734 0.000002 -0.000000 0.000000 0.000000 36 H 0.000186 0.000102 0.349594 -0.027029 0.000047 0.000431 37 H 0.000000 0.000000 -0.000075 0.002398 0.361248 -0.006588 38 H -0.000000 0.000000 0.000000 -0.000001 0.004316 -0.010076 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000163 40 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000036 -0.000312 0.000574 -0.011393 42 H 0.000085 0.001285 -0.000801 0.000148 0.000000 0.000000 43 H -0.000000 0.000016 -0.002641 0.001060 -0.000002 -0.000002 25 26 27 28 29 30 1 S 0.001952 0.000134 0.000001 -0.000001 0.000014 0.000132 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.063411 0.004993 -0.000123 -0.000004 0.000641 -0.010273 10 N 0.000013 -0.000092 -0.000148 -0.099594 -0.000052 -0.000091 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000216 0.000004 -0.000000 0.000000 -0.000000 -0.000019 22 C 0.012029 -0.000077 0.000002 0.000000 -0.000015 -0.000022 23 C -0.070467 -0.016583 0.000095 -0.000001 -0.000214 0.011242 24 C 0.338649 -0.045336 0.006301 0.000607 0.006804 -0.041984 25 C 4.844819 0.540417 -0.029984 -0.021076 -0.033474 0.499017 26 C 0.540417 4.951392 0.511313 -0.041694 -0.047067 -0.064116 27 C -0.029984 0.511313 4.856499 0.534780 -0.031152 -0.045728 28 C -0.021076 -0.041694 0.534780 4.916804 0.529504 -0.039445 29 C -0.033474 -0.047067 -0.031152 0.529504 4.880127 0.493576 30 C 0.499017 -0.064116 -0.045728 -0.039445 0.493576 4.973682 31 C 0.001081 0.005070 -0.041150 0.245832 -0.041215 0.004661 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 -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.004600 0.002293 0.000071 0.000001 0.000001 -0.000166 38 H -0.034723 0.374015 -0.029495 0.003271 0.000500 0.004238 39 H 0.002556 -0.026739 0.380067 -0.038738 0.003744 0.000537 40 H 0.002758 0.000467 0.003833 -0.039632 0.380656 -0.027131 41 H -0.039186 0.004348 0.000427 0.003381 -0.032069 0.377646 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 0.000033 -0.000059 -0.000000 0.004267 2 F 0.000000 -0.000000 -0.000000 -0.000732 0.000126 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017410 4 O 0.000000 0.000000 0.004222 0.008246 -0.000000 0.002693 5 H 0.000000 0.000000 -0.000150 0.000307 -0.000000 -0.000026 6 N 0.000000 -0.041164 -0.029868 0.000011 0.000000 -0.000000 7 N 0.000000 -0.047689 0.003000 -0.000046 -0.000000 -0.000007 8 N 0.000000 0.005387 -0.040599 0.000143 -0.000000 0.000023 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001012 10 N 0.890739 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404170 0.005529 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006030 0.391045 0.000686 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001932 -0.000734 0.000000 -0.001304 14 C 0.000000 0.000003 -0.000254 -0.009158 0.000013 -0.023918 15 C -0.000000 0.000003 0.000094 -0.042276 0.000502 -0.008981 16 C 0.000000 0.000005 0.000047 0.360245 0.005080 -0.000220 17 C 0.000000 0.000001 0.000000 -0.017380 -0.043754 0.000008 18 C -0.000000 0.000000 0.000000 0.006006 0.367468 -0.000014 19 C -0.000000 0.000000 0.000000 0.000064 -0.031128 0.000186 20 C 0.000000 -0.000000 -0.000004 0.003342 0.002734 0.000102 21 C -0.000000 -0.000000 0.000036 0.000596 0.000002 0.349594 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027029 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000431 25 C 0.001081 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005070 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041150 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245832 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041215 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004661 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.658488 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507455 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.471480 0.000066 0.000000 -0.000001 34 H -0.000000 0.000000 0.000066 0.527633 -0.000132 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000132 0.544280 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.473316 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005250 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005414 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000173 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000088 -0.000001 -0.000000 0.000459 43 H -0.000000 0.000005 0.000985 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026271 0.000001 -0.000000 -0.000000 0.000092 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012091 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002879 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000199 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004500 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029714 9 N 0.003744 0.000019 0.000001 -0.000003 0.016007 0.000002 10 N 0.000000 -0.000000 0.000530 0.000509 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000041 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003851 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374111 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029423 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006088 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000056 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000085 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001285 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000036 -0.000801 22 C 0.002398 -0.000001 -0.000000 0.000000 -0.000312 0.000148 23 C 0.361248 0.004316 0.000005 0.000001 0.000574 0.000000 24 C -0.006588 -0.010076 -0.000163 -0.000157 -0.011393 0.000000 25 C -0.004600 -0.034723 0.002556 0.002758 -0.039186 0.000000 26 C 0.002293 0.374015 -0.026739 0.000467 0.004348 0.000000 27 C 0.000071 -0.029495 0.380067 0.003833 0.000427 -0.000000 28 C 0.000001 0.003271 -0.038738 -0.039632 0.003381 0.000000 29 C 0.000001 0.000500 0.003744 0.380656 -0.032069 0.000000 30 C -0.000166 0.004238 0.000537 -0.027131 0.377646 -0.000000 31 C 0.000000 -0.000194 -0.005250 -0.005414 -0.000173 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000459 37 H 0.435350 0.002356 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002356 0.522558 -0.004073 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004073 0.508186 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.510205 -0.004005 0.000000 41 H -0.000008 -0.000127 0.000014 -0.004005 0.510283 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488396 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016885 43 1 S 0.000973 2 F -0.000000 3 F 0.000126 4 O -0.001373 5 H -0.000276 6 N 0.000109 7 N 0.002495 8 N -0.036235 9 N -0.000023 10 N 0.000000 11 C -0.000211 12 C -0.000932 13 C 0.387373 14 C -0.039923 15 C 0.005732 16 C 0.000008 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000016 21 C -0.002641 22 C 0.001060 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.000985 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 -0.016885 43 H 0.499585 Mulliken charges: 1 1 S 0.416583 2 F -0.298568 3 F -0.306665 4 O -0.565238 5 H 0.357687 6 N -0.517127 7 N -0.288191 8 N -0.298568 9 N -0.502248 10 N -0.533069 11 C 0.186152 12 C 0.284754 13 C -0.073599 14 C 0.148825 15 C -0.016257 16 C -0.232321 17 C 0.345182 18 C -0.227703 19 C -0.186134 20 C 0.307781 21 C -0.076387 22 C 0.052078 23 C -0.355297 24 C 0.291707 25 C 0.053858 26 C -0.152740 27 C -0.115607 28 C 0.046004 29 C -0.110308 30 C -0.135749 31 C 0.287527 32 H 0.166054 33 H 0.192601 34 H 0.163244 35 H 0.154814 36 H 0.211806 37 H 0.230249 38 H 0.167403 39 H 0.179454 40 H 0.178028 41 H 0.174458 42 H 0.195595 43 H 0.199930 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.416583 2 F -0.298568 3 F -0.306665 4 O -0.207550 6 N -0.517127 7 N -0.288191 8 N -0.298568 9 N -0.502248 10 N -0.533069 11 C 0.352206 12 C 0.477355 13 C 0.321926 14 C 0.148825 15 C -0.016257 16 C -0.069077 17 C 0.345182 18 C -0.072888 19 C -0.186134 20 C 0.307781 21 C 0.135418 22 C 0.052078 23 C -0.125048 24 C 0.291707 25 C 0.053858 26 C 0.014664 27 C 0.063847 28 C 0.046004 29 C 0.067720 30 C 0.038709 31 C 0.287527 Electronic spatial extent (au): = 101941.7145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3306 Y= -9.3369 Z= 5.9654 Tot= 11.0848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6374 YY= -314.7896 ZZ= -187.1684 XY= -8.8365 XZ= 38.6855 YZ= -40.3743 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.5611 YY= -86.5911 ZZ= 41.0300 XY= -8.8365 XZ= 38.6855 YZ= -40.3743 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.4928 YYY= -5632.2110 ZZZ= -5231.3961 XYY= -534.9950 XXY= -1395.8904 XXZ= -1151.6223 XZZ= 69.5696 YZZ= -2366.5707 YYZ= -2072.7386 XYZ= 197.9903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7801.7961 YYYY= -80655.9189 ZZZZ= -111388.3526 XXXY= -8336.0585 XXXZ= -5412.8141 YYYX= -10279.7658 YYYZ= -38196.8417 ZZZX= -876.2214 ZZZY= -52542.4060 XXYY= -12375.1485 XXZZ= -12447.4286 YYZZ= -36217.9932 XXYZ= -9013.3558 YYXZ= -931.0262 ZZXY= 38.2655 N-N= 2.800969924459D+03 E-N=-9.706783798647D+03 KE= 1.741025961994D+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 -0.001532377 0.001676735 0.005069591 2 9 -0.001880516 -0.002960026 -0.003104771 3 9 0.003195399 0.002894992 0.002868920 4 8 -0.002650922 0.002214643 -0.000005467 5 1 0.002747952 -0.001007813 -0.000347830 6 7 0.000356951 0.001553164 -0.002473308 7 7 -0.000007645 -0.001899801 -0.000345500 8 7 -0.000517138 -0.002238204 -0.001693134 9 7 -0.000620172 0.000232339 0.002786272 10 7 -0.000299019 0.000455271 0.001058319 11 6 0.000874234 0.001612487 -0.003470398 12 6 -0.001369783 0.000441214 0.005890489 13 6 0.001024465 0.000728847 0.004091199 14 6 -0.002081397 -0.004969004 -0.001667969 15 6 0.002922516 0.000683373 0.002915171 16 6 0.000659214 -0.001455454 -0.001715572 17 6 0.000882676 0.003629957 0.003362516 18 6 -0.001094280 -0.006777260 0.000099240 19 6 0.003235160 0.014875567 0.002611592 20 6 -0.007135545 -0.009435575 -0.007046591 21 6 0.000064201 0.000069404 0.002054436 22 6 0.000528004 -0.003403734 -0.002068847 23 6 0.002086127 -0.003765202 -0.006592851 24 6 0.000051821 0.006202413 -0.000892001 25 6 -0.000326846 0.000335093 0.000745874 26 6 0.000412988 -0.002064484 -0.000448545 27 6 -0.000289973 -0.000782741 0.001653544 28 6 0.000358924 -0.000730921 -0.001153710 29 6 -0.000263042 0.002371267 0.000090025 30 6 0.000022309 0.000446653 -0.000212388 31 6 0.000478979 -0.000596838 -0.001741274 32 1 0.000079814 0.000082407 -0.000073751 33 1 0.000120953 0.000606369 0.000310393 34 1 -0.000435799 0.000169387 0.001037017 35 1 0.000120961 0.000028714 -0.000641226 36 1 0.000380922 0.000187983 -0.000009508 37 1 0.000296435 -0.000132991 -0.000385172 38 1 -0.000292229 0.000669866 0.000465967 39 1 0.000195522 -0.000186909 -0.000793681 40 1 0.000178881 -0.000317854 -0.000565696 41 1 -0.000285514 0.000317339 0.000782876 42 1 0.000123238 -0.000581771 0.000359776 43 1 -0.000316449 0.000821099 -0.000804027 ------------------------------------------------------------------- Cartesian Forces: Max 0.014875567 RMS 0.002649491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008911693 RMS 0.001404860 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01139 0.01177 Eigenvalues --- 0.01356 0.01514 0.01527 0.01545 0.01688 Eigenvalues --- 0.01688 0.01706 0.01783 0.01821 0.01943 Eigenvalues --- 0.02030 0.02067 0.02067 0.02129 0.02133 Eigenvalues --- 0.02137 0.02159 0.02172 0.02172 0.02191 Eigenvalues --- 0.02203 0.02204 0.02206 0.02242 0.02255 Eigenvalues --- 0.02263 0.02310 0.02310 0.02449 0.02463 Eigenvalues --- 0.02509 0.02543 0.04288 0.05506 0.05732 Eigenvalues --- 0.06769 0.07668 0.09483 0.12855 0.15945 Eigenvalues --- 0.15961 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16931 0.17756 0.22000 0.22000 0.22065 Eigenvalues --- 0.22967 0.23133 0.23323 0.23479 0.23661 Eigenvalues --- 0.23973 0.24000 0.24933 0.24946 0.24978 Eigenvalues --- 0.24978 0.24981 0.24987 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25916 0.27535 0.27855 Eigenvalues --- 0.34297 0.34937 0.34947 0.34948 0.35096 Eigenvalues --- 0.35295 0.35354 0.35368 0.35416 0.35432 Eigenvalues --- 0.35522 0.35532 0.35775 0.35790 0.35882 Eigenvalues --- 0.39736 0.40952 0.41606 0.42318 0.42461 Eigenvalues --- 0.43465 0.43919 0.44529 0.45336 0.45362 Eigenvalues --- 0.45944 0.46602 0.46698 0.46784 0.47763 Eigenvalues --- 0.48049 0.49850 0.51582 0.51584 0.53329 Eigenvalues --- 0.53361 0.53829 0.53928 0.55893 0.57151 Eigenvalues --- 0.58472 0.62011 1.26270 RFO step: Lambda=-1.67648585D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03742794 RMS(Int)= 0.00060451 Iteration 2 RMS(Cart)= 0.00094882 RMS(Int)= 0.00002245 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00185 0.00000 -0.00664 -0.00664 3.35552 R2 3.21325 -0.00585 0.00000 -0.01639 -0.01639 3.19686 R3 2.53268 0.00458 0.00000 0.00799 0.00799 2.54068 R4 2.56648 0.00517 0.00000 0.00966 0.00966 2.57613 R5 1.83319 -0.00254 0.00000 -0.00475 -0.00475 1.82844 R6 2.67100 -0.00118 0.00000 -0.00270 -0.00270 2.66830 R7 2.56896 0.00015 0.00000 0.00067 0.00067 2.56963 R8 2.48814 0.00456 0.00000 0.00740 0.00740 2.49553 R9 2.55593 0.00135 0.00000 0.00211 0.00211 2.55804 R10 2.49439 0.00049 0.00000 0.00086 0.00086 2.49525 R11 2.55234 -0.00308 0.00000 -0.00585 -0.00586 2.54648 R12 2.71914 0.00161 0.00000 0.00403 0.00403 2.72317 R13 2.52694 0.00141 0.00000 0.00250 0.00251 2.52945 R14 2.54292 -0.00321 0.00000 -0.00564 -0.00564 2.53728 R15 2.19652 0.00119 0.00000 0.00094 0.00094 2.19746 R16 2.04435 0.00011 0.00000 0.00032 0.00032 2.04467 R17 2.04267 -0.00037 0.00000 -0.00102 -0.00102 2.04165 R18 2.92456 0.00013 0.00000 0.00046 0.00046 2.92503 R19 2.05777 -0.00048 0.00000 -0.00137 -0.00137 2.05640 R20 2.06832 -0.00114 0.00000 -0.00331 -0.00331 2.06501 R21 2.96934 0.00031 0.00000 0.00117 0.00117 2.97051 R22 2.78820 -0.00007 0.00000 -0.00019 -0.00019 2.78800 R23 2.64325 -0.00071 0.00000 -0.00186 -0.00189 2.64136 R24 2.63842 0.00098 0.00000 0.00220 0.00219 2.64061 R25 2.62351 -0.00031 0.00000 -0.00103 -0.00105 2.62246 R26 2.04821 -0.00022 0.00000 -0.00062 -0.00062 2.04758 R27 2.64528 0.00067 0.00000 0.00138 0.00138 2.64666 R28 2.58918 0.00585 0.00000 0.01174 0.01177 2.60094 R29 2.05761 0.00030 0.00000 0.00086 0.00086 2.05847 R30 2.57496 0.00224 0.00000 0.00461 0.00463 2.57959 R31 2.62193 -0.00235 0.00000 -0.00490 -0.00490 2.61702 R32 2.05004 0.00019 0.00000 0.00053 0.00053 2.05057 R33 2.63468 0.00429 0.00000 0.00915 0.00915 2.64383 R34 2.04412 -0.00015 0.00000 -0.00043 -0.00043 2.04369 R35 2.78136 -0.00011 0.00000 -0.00030 -0.00030 2.78106 R36 2.64824 0.00057 0.00000 0.00125 0.00125 2.64949 R37 2.64912 0.00096 0.00000 0.00209 0.00209 2.65121 R38 2.61902 -0.00043 0.00000 -0.00088 -0.00088 2.61814 R39 2.05199 -0.00076 0.00000 -0.00213 -0.00213 2.04986 R40 2.64863 0.00068 0.00000 0.00151 0.00151 2.65015 R41 2.05082 -0.00051 0.00000 -0.00145 -0.00145 2.04937 R42 2.64891 0.00065 0.00000 0.00144 0.00144 2.65035 R43 2.70280 -0.00071 0.00000 -0.00173 -0.00173 2.70107 R44 2.61872 -0.00089 0.00000 -0.00187 -0.00187 2.61685 R45 2.05103 -0.00042 0.00000 -0.00117 -0.00117 2.04987 R46 2.04980 -0.00044 0.00000 -0.00124 -0.00124 2.04856 A1 1.55201 -0.00025 0.00000 -0.00158 -0.00160 1.55041 A2 1.88766 0.00269 0.00000 0.01664 0.01664 1.90430 A3 1.78530 0.00113 0.00000 0.00649 0.00649 1.79179 A4 1.78219 0.00222 0.00000 0.00825 0.00825 1.79045 A5 1.91404 -0.00018 0.00000 -0.00164 -0.00165 1.91240 A6 2.10557 0.00155 0.00000 0.00666 0.00666 2.11223 A7 2.26280 -0.00137 0.00000 -0.00491 -0.00491 2.25789 A8 1.96190 -0.00168 0.00000 -0.00624 -0.00623 1.95567 A9 2.01567 -0.00256 0.00000 -0.01043 -0.01043 2.00524 A10 2.14806 0.00132 0.00000 0.00543 0.00543 2.15349 A11 2.11943 0.00125 0.00000 0.00501 0.00501 2.12444 A12 1.92754 -0.00061 0.00000 -0.00265 -0.00266 1.92488 A13 2.21295 0.00087 0.00000 0.00483 0.00483 2.21778 A14 2.14270 -0.00026 0.00000 -0.00217 -0.00217 2.14053 A15 1.96869 -0.00178 0.00000 -0.00797 -0.00796 1.96073 A16 1.87358 0.00076 0.00000 0.00485 0.00486 1.87844 A17 1.91111 0.00028 0.00000 -0.00081 -0.00081 1.91029 A18 1.91851 0.00047 0.00000 0.00298 0.00298 1.92149 A19 1.87915 0.00072 0.00000 0.00311 0.00310 1.88225 A20 1.91263 -0.00046 0.00000 -0.00219 -0.00219 1.91044 A21 1.83454 -0.00006 0.00000 0.00043 0.00047 1.83501 A22 1.94173 0.00019 0.00000 0.00745 0.00743 1.94916 A23 1.95143 0.00099 0.00000 0.01000 0.00999 1.96142 A24 1.92831 0.00029 0.00000 -0.00219 -0.00225 1.92606 A25 1.95608 -0.00141 0.00000 -0.01382 -0.01384 1.94224 A26 1.85374 0.00001 0.00000 -0.00181 -0.00191 1.85183 A27 2.09089 -0.00074 0.00000 -0.00251 -0.00250 2.08839 A28 2.11717 0.00159 0.00000 0.00674 0.00675 2.12392 A29 2.07333 -0.00085 0.00000 -0.00416 -0.00417 2.06916 A30 2.08784 -0.00096 0.00000 -0.00598 -0.00607 2.08177 A31 2.12868 -0.00002 0.00000 0.00047 0.00043 2.12911 A32 2.06364 0.00101 0.00000 0.00696 0.00692 2.07056 A33 2.07147 -0.00146 0.00000 -0.00474 -0.00481 2.06666 A34 2.09116 0.00026 0.00000 0.00206 0.00199 2.09316 A35 2.11837 0.00123 0.00000 0.00399 0.00393 2.12230 A36 2.03853 0.00335 0.00000 0.01550 0.01548 2.05402 A37 2.08352 -0.00182 0.00000 -0.00798 -0.00808 2.07543 A38 2.15815 -0.00149 0.00000 -0.00594 -0.00604 2.15212 A39 2.15683 -0.00891 0.00000 -0.03412 -0.03400 2.12284 A40 2.07714 -0.00261 0.00000 -0.01058 -0.01061 2.06653 A41 2.11906 -0.00354 0.00000 -0.01425 -0.01428 2.10479 A42 2.08591 0.00616 0.00000 0.02505 0.02509 2.11101 A43 2.23282 0.00029 0.00000 0.00137 0.00134 2.23417 A44 2.04609 -0.00029 0.00000 -0.00147 -0.00150 2.04459 A45 2.00416 -0.00000 0.00000 0.00029 0.00026 2.00442 A46 1.96393 0.00149 0.00000 0.00587 0.00586 1.96978 A47 2.18896 0.00014 0.00000 0.00041 0.00039 2.18935 A48 2.12930 -0.00164 0.00000 -0.00669 -0.00670 2.12260 A49 1.94528 0.00090 0.00000 0.00374 0.00372 1.94900 A50 2.10203 -0.00091 0.00000 -0.00470 -0.00470 2.09734 A51 2.23580 0.00000 0.00000 0.00091 0.00091 2.23672 A52 2.00157 -0.00047 0.00000 -0.00174 -0.00175 1.99982 A53 2.08922 0.00113 0.00000 0.00447 0.00447 2.09369 A54 2.19232 -0.00066 0.00000 -0.00267 -0.00267 2.18965 A55 2.12703 -0.00135 0.00000 -0.00544 -0.00544 2.12159 A56 2.08094 0.00035 0.00000 0.00130 0.00130 2.08224 A57 2.07522 0.00100 0.00000 0.00414 0.00414 2.07936 A58 2.10845 -0.00066 0.00000 -0.00269 -0.00270 2.10575 A59 2.10348 0.00076 0.00000 0.00399 0.00399 2.10747 A60 2.07123 -0.00010 0.00000 -0.00128 -0.00128 2.06994 A61 2.09237 -0.00067 0.00000 -0.00270 -0.00270 2.08967 A62 2.10196 -0.00034 0.00000 -0.00284 -0.00284 2.09911 A63 2.08886 0.00101 0.00000 0.00554 0.00554 2.09440 A64 2.08964 0.00154 0.00000 0.00638 0.00638 2.09602 A65 2.09481 -0.00056 0.00000 -0.00236 -0.00236 2.09245 A66 2.09873 -0.00098 0.00000 -0.00402 -0.00402 2.09471 A67 2.09374 -0.00108 0.00000 -0.00467 -0.00467 2.08907 A68 2.08823 0.00108 0.00000 0.00570 0.00570 2.09393 A69 2.10121 -0.00000 0.00000 -0.00102 -0.00102 2.10019 A70 2.10695 -0.00013 0.00000 -0.00045 -0.00045 2.10650 A71 2.07305 0.00086 0.00000 0.00512 0.00512 2.07818 A72 2.10319 -0.00073 0.00000 -0.00467 -0.00467 2.09851 A73 3.13997 0.00011 0.00000 0.00578 0.00578 3.14575 A74 3.14125 0.00001 0.00000 0.00035 0.00035 3.14160 D1 -0.00381 -0.00012 0.00000 -0.00837 -0.00837 -0.01218 D2 3.09026 -0.00036 0.00000 -0.01823 -0.01828 3.07198 D3 -0.00398 0.00018 0.00000 0.01087 0.01084 0.00686 D4 3.12623 0.00013 0.00000 0.00635 0.00634 3.13257 D5 -2.91536 -0.00038 0.00000 0.00501 0.00502 -2.91034 D6 -0.82793 0.00003 0.00000 0.00661 0.00658 -0.82135 D7 1.24156 0.00082 0.00000 0.01590 0.01592 1.25749 D8 0.00326 -0.00009 0.00000 -0.00316 -0.00314 0.00012 D9 3.13743 -0.00006 0.00000 -0.00228 -0.00228 3.13515 D10 -0.00592 0.00004 0.00000 0.00180 0.00180 -0.00411 D11 3.13374 0.00016 0.00000 0.00602 0.00603 3.13977 D12 -0.00440 -0.00006 0.00000 -0.00174 -0.00175 -0.00615 D13 -3.10779 -0.00006 0.00000 -0.00416 -0.00418 -3.11197 D14 0.00069 0.00009 0.00000 0.00308 0.00307 0.00375 D15 -3.13361 0.00006 0.00000 0.00221 0.00221 -3.13140 D16 0.00688 -0.00000 0.00000 -0.00011 -0.00011 0.00676 D17 -3.13288 -0.00012 0.00000 -0.00414 -0.00413 -3.13700 D18 3.10578 0.00009 0.00000 0.00294 0.00292 3.10870 D19 -0.03398 -0.00003 0.00000 -0.00109 -0.00109 -0.03507 D20 1.78485 0.00001 0.00000 0.00080 0.00079 1.78564 D21 -0.33109 0.00002 0.00000 -0.00128 -0.00127 -0.33237 D22 -2.40616 -0.00003 0.00000 -0.00101 -0.00100 -2.40717 D23 -1.31001 -0.00004 0.00000 -0.00232 -0.00233 -1.31235 D24 2.85723 -0.00004 0.00000 -0.00440 -0.00440 2.85283 D25 0.78216 -0.00009 0.00000 -0.00413 -0.00413 0.77803 D26 0.01084 0.00003 0.00000 0.00336 0.00333 0.01417 D27 -3.08508 0.00021 0.00000 0.01263 0.01261 -3.07247 D28 -0.01428 0.00013 0.00000 0.00529 0.00527 -0.00901 D29 3.14008 0.00006 0.00000 0.00025 0.00022 3.14030 D30 1.14233 -0.00014 0.00000 -0.00304 -0.00305 1.13928 D31 -0.95401 -0.00048 0.00000 -0.01101 -0.01099 -0.96500 D32 -3.01762 0.00022 0.00000 0.00159 0.00158 -3.01604 D33 -3.05064 -0.00003 0.00000 -0.00007 -0.00008 -3.05072 D34 1.13621 -0.00037 0.00000 -0.00804 -0.00803 1.12818 D35 -0.92740 0.00034 0.00000 0.00456 0.00454 -0.92285 D36 -0.96816 0.00012 0.00000 0.00083 0.00082 -0.96733 D37 -3.06450 -0.00022 0.00000 -0.00714 -0.00712 -3.07162 D38 1.15508 0.00049 0.00000 0.00546 0.00545 1.16054 D39 -0.06835 0.00063 0.00000 0.06723 0.06723 -0.00112 D40 3.13839 0.00061 0.00000 0.06596 0.06595 -3.07885 D41 1.96239 0.00084 0.00000 0.07094 0.07096 2.03334 D42 -1.11406 0.00083 0.00000 0.06967 0.06967 -1.04439 D43 -2.19563 -0.00070 0.00000 0.05182 0.05182 -2.14381 D44 1.01111 -0.00071 0.00000 0.05054 0.05054 1.06164 D45 0.11940 -0.00021 0.00000 0.00649 0.00646 0.12587 D46 -3.00547 -0.00045 0.00000 -0.00782 -0.00784 -3.01330 D47 -1.93535 0.00014 0.00000 0.00845 0.00848 -1.92687 D48 1.22297 -0.00010 0.00000 -0.00585 -0.00582 1.21715 D49 2.24049 0.00061 0.00000 0.02031 0.02030 2.26079 D50 -0.88438 0.00036 0.00000 0.00601 0.00600 -0.87838 D51 -3.10331 -0.00013 0.00000 -0.00730 -0.00731 -3.11062 D52 -0.04668 0.00036 0.00000 0.01331 0.01330 -0.03338 D53 -0.02523 -0.00003 0.00000 -0.00566 -0.00566 -0.03089 D54 3.03141 0.00046 0.00000 0.01496 0.01495 3.04635 D55 0.06554 -0.00003 0.00000 -0.00213 -0.00215 0.06339 D56 -3.12508 0.00012 0.00000 0.00249 0.00247 -3.12261 D57 -3.01155 -0.00005 0.00000 -0.00345 -0.00347 -3.01502 D58 0.08102 0.00011 0.00000 0.00117 0.00115 0.08216 D59 -3.13714 -0.00032 0.00000 -0.01372 -0.01365 3.13239 D60 -0.06654 0.00026 0.00000 0.00774 0.00776 -0.05878 D61 0.08625 -0.00074 0.00000 -0.03329 -0.03328 0.05298 D62 -3.12633 -0.00017 0.00000 -0.01182 -0.01186 -3.13819 D63 -3.11421 0.00053 0.00000 0.01903 0.01908 -3.09513 D64 0.10723 -0.00004 0.00000 -0.00178 -0.00175 0.10548 D65 0.09916 0.00001 0.00000 -0.00240 -0.00238 0.09677 D66 -2.96259 -0.00056 0.00000 -0.02321 -0.02322 -2.98580 D67 -0.04212 -0.00009 0.00000 -0.00303 -0.00302 -0.04514 D68 3.01588 0.00050 0.00000 0.01872 0.01876 3.03463 D69 3.04383 0.00028 0.00000 0.00863 0.00860 3.05243 D70 -0.04752 0.00009 0.00000 0.00376 0.00374 -0.04378 D71 0.07647 0.00008 0.00000 0.00290 0.00289 0.07936 D72 -3.11690 -0.00009 0.00000 -0.00750 -0.00750 -3.12439 D73 -3.08151 0.00032 0.00000 0.01690 0.01690 -3.06461 D74 0.00831 0.00015 0.00000 0.00650 0.00651 0.01482 D75 0.01123 -0.00019 0.00000 -0.01169 -0.01169 -0.00046 D76 3.13918 -0.00010 0.00000 -0.00624 -0.00626 3.13293 D77 -3.11789 -0.00013 0.00000 -0.00670 -0.00670 -3.12458 D78 0.01007 -0.00004 0.00000 -0.00125 -0.00126 0.00881 D79 -3.04736 0.00000 0.00000 -0.00001 -0.00000 -3.04737 D80 0.09332 0.00001 0.00000 0.00015 0.00016 0.09348 D81 0.10850 -0.00008 0.00000 -0.00566 -0.00566 0.10283 D82 -3.03401 -0.00008 0.00000 -0.00550 -0.00550 -3.03951 D83 -3.13789 -0.00002 0.00000 -0.00073 -0.00073 -3.13862 D84 0.01312 -0.00005 0.00000 -0.00240 -0.00240 0.01071 D85 0.00460 -0.00002 0.00000 -0.00089 -0.00089 0.00372 D86 -3.12757 -0.00006 0.00000 -0.00256 -0.00256 -3.13013 D87 3.13805 0.00003 0.00000 0.00118 0.00118 3.13923 D88 -0.00296 0.00003 0.00000 0.00145 0.00145 -0.00151 D89 -0.00442 0.00003 0.00000 0.00133 0.00133 -0.00309 D90 3.13775 0.00004 0.00000 0.00160 0.00160 3.13935 D91 -0.00150 -0.00000 0.00000 -0.00013 -0.00013 -0.00163 D92 -3.13986 -0.00002 0.00000 -0.00063 -0.00063 -3.14048 D93 3.13085 0.00004 0.00000 0.00154 0.00154 3.13239 D94 -0.00751 0.00003 0.00000 0.00104 0.00104 -0.00647 D95 -0.00185 0.00002 0.00000 0.00073 0.00073 -0.00113 D96 3.14148 0.00000 0.00000 0.00002 0.00001 3.14150 D97 3.13653 0.00003 0.00000 0.00121 0.00121 3.13774 D98 -0.00332 0.00001 0.00000 0.00049 0.00049 -0.00283 D99 0.00203 -0.00001 0.00000 -0.00029 -0.00029 0.00175 D100 -3.14030 -0.00001 0.00000 -0.00064 -0.00064 -3.14093 D101 -3.14131 0.00001 0.00000 0.00043 0.00043 -3.14088 D102 -0.00045 0.00000 0.00000 0.00008 0.00008 -0.00037 D103 0.00114 -0.00002 0.00000 -0.00075 -0.00075 0.00039 D104 -3.14105 -0.00002 0.00000 -0.00102 -0.00102 3.14112 D105 -3.13971 -0.00001 0.00000 -0.00040 -0.00040 -3.14012 D106 0.00129 -0.00002 0.00000 -0.00067 -0.00067 0.00062 Item Value Threshold Converged? Maximum Force 0.008912 0.000002 NO RMS Force 0.001405 0.000001 NO Maximum Displacement 0.193223 0.000006 NO RMS Displacement 0.037693 0.000004 NO Predicted change in Energy=-8.679546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187977 5.336968 7.728307 2 9 0 -0.376005 7.439369 1.473263 3 9 0 3.037325 10.158907 4.731567 4 8 0 2.697707 5.921566 5.026886 5 1 0 1.747845 5.739932 4.995935 6 7 0 5.169766 6.095539 1.630987 7 7 0 4.927691 8.148352 2.542796 8 7 0 4.744283 7.188700 3.479715 9 7 0 1.861377 7.713182 8.747250 10 7 0 -0.095010 9.164320 15.949146 11 6 0 5.182157 7.443882 1.455364 12 6 0 4.887797 5.973490 2.915326 13 6 0 4.401534 7.531528 4.836766 14 6 0 2.898543 7.314892 5.136684 15 6 0 2.015510 8.111623 4.108859 16 6 0 1.170848 7.416992 3.238379 17 6 0 0.422555 8.125807 2.309147 18 6 0 0.439578 9.525631 2.267270 19 6 0 1.314806 10.179858 3.104128 20 6 0 2.104672 9.500736 3.986337 21 6 0 2.539020 7.830832 6.471300 22 6 0 2.184271 7.107833 7.597928 23 6 0 1.766520 5.490760 9.359436 24 6 0 1.633066 6.832042 9.734281 25 6 0 1.265661 7.310879 11.076503 26 6 0 1.128871 6.429312 12.158109 27 6 0 0.778757 6.900181 13.413179 28 6 0 0.560671 8.272127 13.605328 29 6 0 0.698001 9.163255 12.531058 30 6 0 1.047608 8.681668 11.280676 31 6 0 0.199215 8.761602 14.898690 32 1 0 5.389121 7.918693 0.505404 33 1 0 4.780516 5.055068 3.474110 34 1 0 1.124287 6.334533 3.225643 35 1 0 -0.270998 10.041939 1.623005 36 1 0 2.546149 8.907752 6.604210 37 1 0 1.620148 4.609111 9.968416 38 1 0 1.301675 5.365862 12.032110 39 1 0 0.675655 6.212910 14.245719 40 1 0 0.529450 10.224136 12.682015 41 1 0 1.155725 9.362560 10.444099 42 1 0 4.666569 8.575805 4.989808 43 1 0 4.974086 6.905865 5.525860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079525 0.000000 3 F 5.740465 5.446399 0.000000 4 O 2.810561 4.937578 4.261175 0.000000 5 H 2.796775 4.450624 4.610856 0.967567 0.000000 6 N 6.829627 5.708444 5.538218 4.203983 4.812367 7 N 6.503802 5.456716 3.522291 4.012743 4.682926 8 N 5.292838 5.505092 3.647323 2.861439 3.657388 9 N 2.606014 7.615231 4.846662 4.213128 4.240161 10 N 9.351088 14.581002 11.689089 11.730750 11.623053 11 C 7.263195 5.558193 4.764994 4.609306 5.218581 12 C 5.555086 5.651192 4.923484 3.042676 3.773961 13 C 4.251698 5.843503 2.962305 2.351839 3.205809 14 C 3.336705 4.915162 2.876074 1.412002 1.955611 15 C 4.563864 3.621828 2.371338 2.470732 2.546266 16 C 5.051782 2.347103 3.637506 2.786818 2.496890 17 C 6.345205 1.344469 4.103491 4.173859 3.829834 18 C 7.101036 2.376575 3.636219 5.069902 4.846514 19 C 6.752707 3.609549 2.369825 4.872624 4.845555 20 C 5.598771 4.088830 1.363231 3.774240 3.910276 21 C 2.814721 5.799223 2.948714 2.399335 2.678529 22 C 1.775663 6.646537 4.272327 2.877690 2.971866 23 C 1.691704 8.401144 6.695052 4.452381 4.370649 24 C 2.562637 8.523475 6.169856 4.911415 4.863928 25 C 3.994672 9.743397 7.176926 6.370150 6.298704 26 C 4.683809 10.837472 8.526758 7.319385 7.221849 27 C 6.061956 12.007739 9.544151 8.658520 8.551918 28 C 6.767767 12.196633 9.404116 9.147772 9.052239 29 C 6.318775 11.242780 8.203403 8.415460 8.342624 30 C 5.010667 9.987759 7.002288 7.032132 6.974389 31 C 8.191318 13.502639 10.647897 10.571697 10.468682 32 H 8.311615 5.865423 5.330099 5.628146 6.178249 33 H 4.989882 6.023122 5.537968 2.738618 3.461515 34 H 4.732923 2.557806 4.533581 2.427071 1.968835 35 H 8.090613 2.608988 4.541128 6.113680 5.827491 36 H 3.760635 6.084550 2.305089 3.380566 3.641280 37 H 2.422869 9.174018 7.761006 5.225169 5.101041 38 H 4.394211 10.890514 8.904139 7.164557 7.060223 39 H 6.747671 12.874232 10.567284 9.442482 9.323723 40 H 7.153625 11.584943 8.336865 9.045134 8.981559 41 H 4.964521 9.301654 6.066928 6.600329 6.569363 42 H 4.912521 6.251810 2.286337 3.304962 4.069540 43 H 3.882604 6.732878 3.868362 2.529767 3.471145 6 7 8 9 10 6 N 0.000000 7 N 2.259211 0.000000 8 N 2.189483 1.353658 0.000000 9 N 8.012703 6.934473 6.027698 0.000000 10 N 15.561008 14.352350 13.520670 7.602668 0.000000 11 C 1.359788 1.320431 2.086828 8.016964 15.520249 12 C 1.320579 2.206897 1.347542 6.796844 14.313987 13 C 3.595729 2.433026 1.441039 4.666613 12.098343 14 C 4.351458 3.397110 2.483591 3.777636 11.370624 15 C 4.489296 3.306766 2.948526 4.658024 12.072898 16 C 4.507915 3.890064 3.588844 5.559875 12.892600 17 C 5.207485 4.511247 4.574465 6.609814 13.689264 18 C 5.877505 4.702762 5.045964 6.877254 13.697082 19 C 5.806248 4.182708 4.566115 6.182885 12.961998 20 C 5.151489 3.447055 3.545380 5.091251 12.168014 21 C 5.775872 4.608657 3.771617 2.377602 9.927027 22 C 6.748504 5.844946 4.849729 1.338525 8.897590 23 C 8.466213 7.970093 6.805967 2.307147 7.770753 24 C 8.872094 8.019020 6.994745 1.342670 6.859323 25 C 10.292563 9.323947 8.356250 2.437651 5.387887 26 C 11.280981 10.480476 9.431987 3.717371 4.832196 27 C 12.599542 11.702001 10.699642 4.858388 3.510117 28 C 13.014074 11.893940 11.009289 5.060156 2.592182 29 C 12.174527 10.894296 10.109306 4.215846 3.508874 30 C 10.807254 9.575491 8.760670 2.831684 4.830439 31 C 14.416872 13.243968 12.390506 6.457722 1.162845 32 H 2.153820 2.101577 3.129734 8.967454 16.435828 33 H 2.152022 3.233793 2.133948 6.587333 14.010112 34 H 4.354991 4.268735 3.728072 5.738652 13.091292 35 H 6.721313 5.608748 6.061467 7.792624 14.354076 36 H 6.286879 4.769016 4.189200 2.547259 9.714390 37 H 9.182700 8.865997 7.649688 3.344352 7.711085 38 H 11.121057 10.532679 9.397752 4.075964 5.632245 39 H 13.391874 12.600959 11.550443 5.821505 3.493767 40 H 12.676872 11.245318 10.566977 4.853998 3.491032 41 H 10.220416 8.839266 8.130563 2.469350 5.648821 42 H 4.205544 2.497753 2.051945 4.767766 11.963531 43 H 3.983084 3.231811 2.078344 4.551711 11.808524 11 12 13 14 15 11 C 0.000000 12 C 2.092890 0.000000 13 C 3.471446 2.521085 0.000000 14 C 4.334010 3.269698 1.547857 0.000000 15 C 4.185041 3.774410 2.561146 1.571926 0.000000 16 C 4.389814 4.000472 3.606285 2.568836 1.397749 17 C 4.883419 4.993827 4.751242 3.844875 2.403471 18 C 5.242606 5.729252 5.125997 4.378060 2.806141 19 C 5.016014 5.522268 4.420812 3.853250 2.403761 20 C 4.484126 4.618909 3.142703 2.594502 1.397353 21 C 5.682915 4.648809 2.496045 1.475348 2.435987 22 C 6.843342 5.524722 3.566480 2.571143 3.634511 23 C 8.829248 7.176487 5.618058 4.737148 5.873626 24 C 9.028336 7.604508 5.669157 4.792961 5.781778 25 C 10.388597 9.028471 6.986895 6.160176 7.053476 26 C 11.489440 9.988310 8.094891 7.294957 8.270836 27 C 12.754406 11.311406 9.331558 8.553704 9.464012 28 C 13.025581 11.759418 9.601478 8.837414 9.608603 29 C 12.072071 10.963179 8.693722 7.933196 8.589249 30 C 10.731420 9.594809 7.354972 6.560692 7.259253 31 C 14.397538 13.166526 10.973371 10.231134 10.960924 32 H 1.081991 3.137334 4.459364 5.293043 4.939976 33 H 3.153265 1.080393 2.851897 3.378281 4.170215 34 H 4.564082 3.793502 3.843028 2.785887 2.175407 35 H 6.042756 6.695935 6.201853 5.461567 3.890206 36 H 5.966747 5.263181 2.908660 2.194314 2.672485 37 H 9.653801 7.892094 6.527668 5.683413 6.838005 38 H 11.456171 9.815561 8.128481 7.341363 8.415858 39 H 13.616793 12.090380 10.205358 9.440875 10.399820 40 H 12.466563 11.508754 9.153748 8.426644 8.953776 41 H 10.034483 9.060717 6.732766 5.949707 6.514548 42 H 3.746915 3.335335 1.088200 2.176554 2.831899 43 H 4.111167 2.773384 1.092758 2.150962 3.494984 16 17 18 19 20 16 C 0.000000 17 C 1.387744 0.000000 18 C 2.433961 1.400553 0.000000 19 C 2.769870 2.376391 1.376360 0.000000 20 C 2.402802 2.744616 2.393397 1.365060 0.000000 21 C 3.534817 4.678670 4.995384 4.284212 3.025273 22 C 4.486454 5.666667 6.107832 5.512490 4.333117 23 C 6.444574 7.645672 8.266788 7.830745 6.713006 24 C 6.538543 7.633595 8.027209 7.434251 6.354777 25 C 7.839415 8.845421 9.120862 8.473029 7.467922 26 C 8.974344 10.018934 10.387060 9.801824 8.784287 27 C 10.195458 11.177145 11.455973 10.831444 9.868449 28 C 10.420038 11.297973 11.407782 10.699690 9.819288 29 C 9.467148 10.278114 10.273434 9.501628 8.666306 30 C 8.142059 9.010439 9.073228 8.316965 7.415904 31 C 11.777728 12.607565 12.656788 11.931793 11.102096 32 H 5.051207 5.288021 5.494033 5.335380 5.040572 33 H 4.320181 5.456959 6.347136 6.197702 5.214066 34 H 1.083534 2.130975 3.401530 3.851959 3.400684 35 H 3.402749 2.150201 1.089298 2.174286 3.394414 36 H 3.929712 4.854756 4.860912 3.922376 2.720256 37 H 7.306124 8.512683 9.212685 8.845615 7.742611 38 H 9.030722 10.145253 10.648896 10.143155 9.081655 39 H 11.084068 12.091526 12.430330 11.843997 10.867696 40 H 9.872877 10.583516 10.438530 9.610134 8.866761 41 H 7.463770 8.261025 8.209750 7.387047 6.528574 42 H 4.078041 5.039851 5.116819 4.166905 2.902717 43 H 4.467487 5.705431 6.167928 5.474865 4.163775 21 22 23 24 25 21 C 0.000000 22 C 1.384869 0.000000 23 C 3.796580 2.427417 0.000000 24 C 3.530634 2.223487 1.399055 0.000000 25 C 4.806213 3.603548 2.551864 1.471676 0.000000 26 C 6.024332 4.729642 3.019941 2.508256 1.402050 27 C 7.221795 5.986296 4.403972 3.777404 2.421942 28 C 7.416398 6.330918 5.217055 4.267187 2.795705 29 C 6.471890 5.547029 4.968715 3.759104 2.422657 30 C 5.106695 4.163123 3.793400 2.480970 1.402960 31 C 8.795563 7.744452 6.621041 5.696512 4.225047 32 H 6.612315 7.825116 9.869751 10.023020 11.363120 33 H 4.659648 5.287741 6.626543 7.228681 8.674057 34 H 3.843783 4.564914 6.224777 6.547423 7.912600 35 H 6.024214 7.094858 9.204188 8.928700 9.959348 36 H 1.085114 2.087615 4.458130 3.865182 4.918440 37 H 4.842895 3.490138 1.081474 2.235265 2.941609 38 H 6.207230 4.845143 2.715670 2.745819 2.167389 39 H 8.156678 6.875315 5.058384 4.653283 3.405522 40 H 6.952644 6.188515 5.913943 4.627462 3.406867 41 H 4.476922 3.773910 4.066989 2.671183 2.149748 42 H 2.697456 3.888320 6.084524 5.895157 7.086189 43 H 2.771095 3.480994 5.194931 5.373888 6.687756 26 27 28 29 30 26 C 0.000000 27 C 1.385460 0.000000 28 C 2.411071 1.402397 0.000000 29 C 2.792702 2.430260 1.402507 0.000000 30 C 2.418595 2.791692 2.410153 1.384776 0.000000 31 C 3.716803 2.451020 1.429343 2.452712 3.717013 32 H 12.496140 13.744216 13.965918 12.968111 11.642051 33 H 9.520236 10.872149 11.436702 10.750462 9.382394 34 H 8.932971 10.209077 10.574015 9.735201 8.390381 35 H 11.224933 12.246666 12.140839 10.986203 9.841731 36 H 6.244769 7.315468 7.304916 6.213571 4.915900 37 H 2.889505 4.221769 5.269469 5.306384 4.316891 38 H 1.084741 2.129538 3.386809 3.877314 3.409365 39 H 2.147173 1.084479 2.159559 3.412492 3.876157 40 H 3.877432 3.412540 2.159588 1.084742 2.147428 41 H 3.397426 3.875675 3.396543 2.145840 1.084050 42 H 8.276913 9.427406 9.548707 8.541960 7.258313 43 H 7.681114 8.933679 9.307132 8.511963 7.189479 31 32 33 34 35 31 C 0.000000 32 H 15.323586 0.000000 33 H 12.854873 4.169408 0.000000 34 H 11.958531 5.300761 3.881595 0.000000 35 H 13.345567 6.147695 7.335753 4.273186 0.000000 36 H 8.621361 6.801188 5.443629 4.478600 5.833961 37 H 6.600745 10.710139 7.236215 6.977675 10.135972 38 H 4.578619 12.493563 9.243284 8.861358 11.519047 39 H 2.673798 14.626098 11.585252 11.029876 13.224618 40 H 2.676136 13.311699 11.383161 10.242355 11.089437 41 H 4.595589 10.898810 8.959596 7.827902 8.961517 42 H 10.870958 4.589527 3.834829 4.547894 6.153412 43 H 10.681437 5.138390 2.769946 4.520882 7.251079 36 37 38 39 40 36 H 0.000000 37 H 5.536576 0.000000 38 H 6.599682 2.221020 0.000000 39 H 8.315864 4.664715 2.451420 0.000000 40 H 6.537558 6.331015 4.962009 4.307723 0.000000 41 H 4.109121 4.799713 4.303101 4.960150 2.478468 42 H 2.685640 7.057045 8.439210 10.352902 8.888352 43 H 3.326449 6.021651 7.628204 9.746417 9.054075 41 42 43 41 H 0.000000 42 H 6.534088 0.000000 43 H 6.693602 1.780623 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144320 0.0582602 0.0551624 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.0568549864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= -0.042978 0.016855 -0.009446 Rot= 0.999999 -0.000216 -0.000097 0.001477 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2667 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2736 1725. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54656476 A.U. after 13 cycles NFock= 13 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 -0.000230258 0.001682483 0.002300274 2 9 -0.001409829 -0.001003181 -0.001109137 3 9 0.001587834 0.001733986 0.002828095 4 8 -0.000016826 0.002231616 0.001131134 5 1 0.000649938 -0.000042070 0.000257133 6 7 0.000511413 -0.001090671 -0.001130143 7 7 0.000154639 0.001540197 0.001076773 8 7 0.000320419 0.000269455 -0.002827487 9 7 -0.000638899 -0.001155610 0.002514823 10 7 -0.000010414 -0.000140223 0.000091248 11 6 -0.000747597 -0.001599511 0.002243982 12 6 -0.000009075 0.000761875 0.000205908 13 6 0.000887195 0.000246294 0.001348713 14 6 -0.001313651 -0.002329230 -0.002796449 15 6 0.002575408 0.000232159 0.002646939 16 6 -0.000363374 -0.000240563 -0.000497121 17 6 0.001173722 0.002855729 0.000744399 18 6 -0.000497889 -0.005743435 0.000019683 19 6 0.001683213 0.008335463 0.000796824 20 6 -0.004912888 -0.006478400 -0.003291407 21 6 -0.000137455 0.000106473 0.000597543 22 6 0.000385872 -0.001181808 -0.002841335 23 6 0.000238310 -0.002414912 -0.003199218 24 6 0.000292240 0.003993205 0.000212926 25 6 -0.000125431 -0.000074697 0.000342097 26 6 0.000160317 -0.000240723 -0.000626200 27 6 -0.000189294 0.000522587 0.000602251 28 6 0.000164572 -0.000757327 -0.000362900 29 6 -0.000169175 0.000338879 0.000467303 30 6 0.000254418 -0.000649887 -0.000536408 31 6 -0.000038380 0.000441598 0.000063248 32 1 -0.000105242 -0.000054295 0.000214858 33 1 0.000024392 -0.000004618 -0.000210631 34 1 -0.000514879 0.000200152 -0.000278440 35 1 -0.000080159 -0.000045311 -0.000261588 36 1 0.000327719 0.000425422 -0.000383754 37 1 0.000042853 -0.000024357 0.000101203 38 1 -0.000060807 0.000090861 0.000064625 39 1 0.000006711 0.000037684 -0.000049202 40 1 0.000020444 -0.000108170 -0.000022738 41 1 -0.000031343 0.000088193 0.000020623 42 1 0.000038419 -0.000559893 -0.000170516 43 1 0.000102817 -0.000195418 -0.000297929 ------------------------------------------------------------------- Cartesian Forces: Max 0.008335463 RMS 0.001614077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004855441 RMS 0.000820083 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.16D-04 DEPred=-8.68D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6536D-01 Trust test= 1.05D+00 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00369 0.01098 0.01138 0.01177 Eigenvalues --- 0.01335 0.01516 0.01538 0.01583 0.01688 Eigenvalues --- 0.01695 0.01701 0.01784 0.01820 0.01932 Eigenvalues --- 0.01995 0.02045 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02154 0.02171 0.02172 0.02177 Eigenvalues --- 0.02203 0.02206 0.02217 0.02237 0.02243 Eigenvalues --- 0.02255 0.02307 0.02414 0.02453 0.02469 Eigenvalues --- 0.02516 0.02561 0.04300 0.05486 0.05588 Eigenvalues --- 0.06620 0.07618 0.09406 0.12286 0.12872 Eigenvalues --- 0.15979 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16531 0.17208 0.18335 0.22002 0.22019 Eigenvalues --- 0.22109 0.22971 0.23470 0.23548 0.23667 Eigenvalues --- 0.23830 0.24073 0.24533 0.24957 0.24970 Eigenvalues --- 0.24978 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25874 0.27410 0.27610 0.28671 Eigenvalues --- 0.34096 0.34345 0.34946 0.34957 0.35107 Eigenvalues --- 0.35298 0.35353 0.35369 0.35422 0.35447 Eigenvalues --- 0.35522 0.35532 0.35783 0.35797 0.35881 Eigenvalues --- 0.39663 0.40976 0.41586 0.42345 0.42438 Eigenvalues --- 0.42833 0.43862 0.44233 0.45355 0.45430 Eigenvalues --- 0.46418 0.46573 0.46633 0.46879 0.47520 Eigenvalues --- 0.48207 0.48699 0.51557 0.51743 0.52367 Eigenvalues --- 0.53434 0.53809 0.53963 0.55639 0.56904 Eigenvalues --- 0.59290 0.62830 1.26278 RFO step: Lambda=-2.42040957D-03 EMin= 2.29838293D-03 Quartic linear search produced a step of 0.09439. Iteration 1 RMS(Cart)= 0.10475409 RMS(Int)= 0.00606206 Iteration 2 RMS(Cart)= 0.01088505 RMS(Int)= 0.00011043 Iteration 3 RMS(Cart)= 0.00010447 RMS(Int)= 0.00009718 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00130 -0.00063 -0.01498 -0.01561 3.33991 R2 3.19686 -0.00220 -0.00155 -0.03095 -0.03251 3.16435 R3 2.54068 0.00204 0.00075 0.01573 0.01649 2.55716 R4 2.57613 0.00347 0.00091 0.02156 0.02247 2.59861 R5 1.82844 -0.00064 -0.00045 -0.00827 -0.00871 1.81972 R6 2.66830 -0.00236 -0.00026 -0.01023 -0.01049 2.65781 R7 2.56963 -0.00015 0.00006 0.00068 0.00074 2.57037 R8 2.49553 -0.00063 0.00070 0.00956 0.01025 2.50579 R9 2.55804 -0.00144 0.00020 -0.00007 0.00013 2.55817 R10 2.49525 0.00022 0.00008 0.00165 0.00173 2.49698 R11 2.54648 0.00000 -0.00055 -0.00848 -0.00904 2.53745 R12 2.72317 0.00048 0.00038 0.00721 0.00759 2.73076 R13 2.52945 0.00182 0.00024 0.00740 0.00764 2.53709 R14 2.53728 -0.00150 -0.00053 -0.01121 -0.01173 2.52555 R15 2.19746 0.00004 0.00009 0.00140 0.00149 2.19895 R16 2.04467 -0.00023 0.00003 -0.00030 -0.00027 2.04440 R17 2.04165 -0.00011 -0.00010 -0.00182 -0.00192 2.03973 R18 2.92503 0.00097 0.00004 0.00471 0.00475 2.92978 R19 2.05640 -0.00055 -0.00013 -0.00381 -0.00394 2.05246 R20 2.06501 -0.00002 -0.00031 -0.00485 -0.00516 2.05985 R21 2.97051 -0.00070 0.00011 -0.00145 -0.00134 2.96917 R22 2.78800 -0.00030 -0.00002 -0.00128 -0.00130 2.78670 R23 2.64136 0.00060 -0.00018 -0.00138 -0.00167 2.63969 R24 2.64061 -0.00067 0.00021 0.00157 0.00188 2.64249 R25 2.62246 -0.00022 -0.00010 -0.00231 -0.00262 2.61984 R26 2.04758 -0.00018 -0.00006 -0.00147 -0.00153 2.04605 R27 2.64666 -0.00167 0.00013 -0.00235 -0.00231 2.64435 R28 2.60094 0.00319 0.00111 0.02448 0.02570 2.62665 R29 2.05847 0.00018 0.00008 0.00186 0.00194 2.06041 R30 2.57959 0.00180 0.00044 0.01092 0.01156 2.59115 R31 2.61702 -0.00095 -0.00046 -0.00940 -0.00986 2.60716 R32 2.05057 0.00038 0.00005 0.00200 0.00205 2.05262 R33 2.64383 0.00224 0.00086 0.01876 0.01963 2.66346 R34 2.04369 0.00007 -0.00004 -0.00038 -0.00042 2.04327 R35 2.78106 -0.00009 -0.00003 -0.00073 -0.00076 2.78030 R36 2.64949 -0.00008 0.00012 0.00162 0.00173 2.65122 R37 2.65121 -0.00042 0.00020 0.00193 0.00213 2.65334 R38 2.61814 0.00050 -0.00008 -0.00004 -0.00012 2.61802 R39 2.04986 -0.00011 -0.00020 -0.00342 -0.00363 2.04624 R40 2.65015 -0.00042 0.00014 0.00112 0.00127 2.65141 R41 2.04937 -0.00006 -0.00014 -0.00230 -0.00243 2.04694 R42 2.65035 -0.00006 0.00014 0.00191 0.00205 2.65241 R43 2.70107 0.00026 -0.00016 -0.00177 -0.00194 2.69913 R44 2.61685 0.00038 -0.00018 -0.00179 -0.00197 2.61488 R45 2.04987 -0.00011 -0.00011 -0.00206 -0.00217 2.04770 R46 2.04856 0.00004 -0.00012 -0.00167 -0.00178 2.04677 A1 1.55041 0.00068 -0.00015 0.00040 0.00022 1.55063 A2 1.90430 0.00027 0.00157 0.02573 0.02730 1.93161 A3 1.79179 -0.00162 0.00061 0.00161 0.00222 1.79401 A4 1.79045 -0.00177 0.00078 0.00316 0.00394 1.79439 A5 1.91240 0.00105 -0.00016 0.00220 0.00204 1.91444 A6 2.11223 -0.00018 0.00063 0.00895 0.00957 2.12180 A7 2.25789 -0.00086 -0.00046 -0.01085 -0.01133 2.24655 A8 1.95567 0.00022 -0.00059 -0.00744 -0.00799 1.94768 A9 2.00524 0.00195 -0.00098 -0.00495 -0.00594 1.99930 A10 2.15349 -0.00092 0.00051 0.00316 0.00367 2.15716 A11 2.12444 -0.00103 0.00047 0.00176 0.00223 2.12667 A12 1.92488 0.00039 -0.00025 -0.00200 -0.00225 1.92263 A13 2.21778 -0.00038 0.00046 0.00466 0.00511 2.22289 A14 2.14053 -0.00001 -0.00020 -0.00268 -0.00289 2.13764 A15 1.96073 -0.00006 -0.00075 -0.01207 -0.01282 1.94791 A16 1.87844 0.00000 0.00046 0.00789 0.00839 1.88683 A17 1.91029 -0.00029 -0.00008 -0.00626 -0.00635 1.90395 A18 1.92149 0.00021 0.00028 0.00798 0.00828 1.92977 A19 1.88225 0.00011 0.00029 0.00442 0.00463 1.88688 A20 1.91044 0.00002 -0.00021 -0.00203 -0.00225 1.90818 A21 1.83501 -0.00094 0.00004 -0.00288 -0.00290 1.83211 A22 1.94916 0.00077 0.00070 0.02051 0.02119 1.97035 A23 1.96142 0.00033 0.00094 0.01201 0.01293 1.97435 A24 1.92606 0.00138 -0.00021 0.00883 0.00831 1.93437 A25 1.94224 0.00004 -0.00131 -0.02317 -0.02448 1.91776 A26 1.85183 -0.00147 -0.00018 -0.01484 -0.01513 1.83671 A27 2.08839 0.00135 -0.00024 0.00327 0.00288 2.09127 A28 2.12392 -0.00035 0.00064 0.00866 0.00913 2.13305 A29 2.06916 -0.00097 -0.00039 -0.01019 -0.01071 2.05845 A30 2.08177 -0.00035 -0.00057 -0.01166 -0.01262 2.06915 A31 2.12911 0.00075 0.00004 0.00597 0.00605 2.13516 A32 2.07056 -0.00041 0.00065 0.00697 0.00768 2.07824 A33 2.06666 -0.00032 -0.00045 -0.00828 -0.00868 2.05799 A34 2.09316 -0.00040 0.00019 0.00110 0.00133 2.09449 A35 2.12230 0.00072 0.00037 0.00807 0.00809 2.13039 A36 2.05402 0.00204 0.00146 0.03298 0.03445 2.08846 A37 2.07543 -0.00118 -0.00076 -0.01856 -0.01943 2.05601 A38 2.15212 -0.00087 -0.00057 -0.01343 -0.01411 2.13801 A39 2.12284 -0.00486 -0.00321 -0.07030 -0.07296 2.04988 A40 2.06653 -0.00184 -0.00100 -0.02367 -0.02515 2.04138 A41 2.10479 -0.00158 -0.00135 -0.02773 -0.02956 2.07523 A42 2.11101 0.00345 0.00237 0.05316 0.05557 2.16658 A43 2.23417 -0.00060 0.00013 -0.00127 -0.00117 2.23300 A44 2.04459 -0.00022 -0.00014 -0.00435 -0.00453 2.04006 A45 2.00442 0.00082 0.00002 0.00564 0.00564 2.01006 A46 1.96978 -0.00042 0.00055 0.00669 0.00722 1.97701 A47 2.18935 -0.00040 0.00004 -0.00141 -0.00141 2.18794 A48 2.12260 0.00082 -0.00063 -0.00592 -0.00658 2.11601 A49 1.94900 0.00015 0.00035 0.00579 0.00613 1.95513 A50 2.09734 -0.00001 -0.00044 -0.00644 -0.00689 2.09045 A51 2.23672 -0.00013 0.00009 0.00078 0.00086 2.23758 A52 1.99982 -0.00062 -0.00017 -0.00539 -0.00554 1.99428 A53 2.09369 0.00078 0.00042 0.01002 0.01043 2.10412 A54 2.18965 -0.00016 -0.00025 -0.00463 -0.00489 2.18476 A55 2.12159 0.00011 -0.00051 -0.00733 -0.00784 2.11375 A56 2.08224 -0.00019 0.00012 0.00099 0.00112 2.08336 A57 2.07936 0.00008 0.00039 0.00634 0.00672 2.08608 A58 2.10575 -0.00006 -0.00025 -0.00415 -0.00441 2.10134 A59 2.10747 0.00009 0.00038 0.00631 0.00669 2.11416 A60 2.06994 -0.00003 -0.00012 -0.00214 -0.00227 2.06768 A61 2.08967 -0.00005 -0.00025 -0.00409 -0.00434 2.08533 A62 2.09911 0.00002 -0.00027 -0.00397 -0.00424 2.09487 A63 2.09440 0.00003 0.00052 0.00806 0.00858 2.10298 A64 2.09602 0.00009 0.00060 0.00960 0.01021 2.10623 A65 2.09245 0.00008 -0.00022 -0.00302 -0.00325 2.08921 A66 2.09471 -0.00017 -0.00038 -0.00658 -0.00696 2.08775 A67 2.08907 -0.00004 -0.00044 -0.00696 -0.00740 2.08167 A68 2.09393 0.00003 0.00054 0.00834 0.00888 2.10281 A69 2.10019 0.00001 -0.00010 -0.00138 -0.00148 2.09871 A70 2.10650 -0.00001 -0.00004 -0.00073 -0.00078 2.10572 A71 2.07818 0.00010 0.00048 0.00802 0.00850 2.08668 A72 2.09851 -0.00008 -0.00044 -0.00729 -0.00773 2.09079 A73 3.14575 -0.00036 0.00055 -0.01455 -0.01400 3.13175 A74 3.14160 -0.00002 0.00003 -0.00063 -0.00060 3.14100 D1 -0.01218 0.00021 -0.00079 0.00378 0.00301 -0.00917 D2 3.07198 0.00022 -0.00173 -0.00904 -0.01081 3.06117 D3 0.00686 -0.00024 0.00102 -0.00243 -0.00142 0.00544 D4 3.13257 -0.00001 0.00060 0.00580 0.00636 3.13893 D5 -2.91034 -0.00077 0.00047 -0.01261 -0.01214 -2.92248 D6 -0.82135 0.00073 0.00062 0.00729 0.00777 -0.81358 D7 1.25749 -0.00039 0.00150 0.01073 0.01237 1.26985 D8 0.00012 0.00015 -0.00030 0.00250 0.00221 0.00233 D9 3.13515 0.00004 -0.00022 -0.00174 -0.00195 3.13320 D10 -0.00411 -0.00006 0.00017 0.00018 0.00034 -0.00377 D11 3.13977 -0.00004 0.00057 0.00614 0.00671 -3.13670 D12 -0.00615 0.00012 -0.00016 0.00386 0.00372 -0.00243 D13 -3.11197 0.00007 -0.00039 -0.00381 -0.00427 -3.11624 D14 0.00375 -0.00017 0.00029 -0.00401 -0.00373 0.00003 D15 -3.13140 -0.00006 0.00021 0.00015 0.00035 -3.13105 D16 0.00676 -0.00003 -0.00001 -0.00265 -0.00266 0.00410 D17 -3.13700 -0.00005 -0.00039 -0.00829 -0.00865 3.13753 D18 3.10870 0.00005 0.00028 0.00642 0.00665 3.11535 D19 -0.03507 0.00004 -0.00010 0.00078 0.00066 -0.03440 D20 1.78564 0.00017 0.00007 0.00802 0.00806 1.79371 D21 -0.33237 -0.00006 -0.00012 0.00025 0.00013 -0.33224 D22 -2.40717 0.00008 -0.00009 0.00160 0.00155 -2.40562 D23 -1.31235 0.00006 -0.00022 -0.00175 -0.00201 -1.31436 D24 2.85283 -0.00017 -0.00042 -0.00953 -0.00994 2.84288 D25 0.77803 -0.00003 -0.00039 -0.00817 -0.00852 0.76951 D26 0.01417 -0.00012 0.00031 -0.00414 -0.00384 0.01033 D27 -3.07247 -0.00008 0.00119 0.00798 0.00917 -3.06330 D28 -0.00901 -0.00008 0.00050 0.00234 0.00283 -0.00618 D29 3.14030 0.00003 0.00002 0.00282 0.00282 -3.14007 D30 1.13928 0.00025 -0.00029 -0.00548 -0.00582 1.13346 D31 -0.96500 -0.00085 -0.00104 -0.03295 -0.03400 -0.99900 D32 -3.01604 0.00008 0.00015 -0.00575 -0.00553 -3.02157 D33 -3.05072 0.00036 -0.00001 0.00203 0.00195 -3.04877 D34 1.12818 -0.00074 -0.00076 -0.02544 -0.02623 1.10195 D35 -0.92285 0.00019 0.00043 0.00176 0.00224 -0.92061 D36 -0.96733 0.00057 0.00008 0.00682 0.00685 -0.96048 D37 -3.07162 -0.00053 -0.00067 -0.02065 -0.02132 -3.09294 D38 1.16054 0.00040 0.00051 0.00655 0.00714 1.16768 D39 -0.00112 -0.00076 0.00635 -0.15811 -0.15181 -0.15292 D40 -3.07885 -0.00116 0.00623 -0.19005 -0.18401 3.02033 D41 2.03334 -0.00058 0.00670 -0.14353 -0.13666 1.89668 D42 -1.04439 -0.00098 0.00658 -0.17547 -0.16886 -1.21325 D43 -2.14381 -0.00065 0.00489 -0.17542 -0.17044 -2.31425 D44 1.06164 -0.00106 0.00477 -0.20736 -0.20264 0.85900 D45 0.12587 -0.00058 0.00061 -0.01488 -0.01432 0.11154 D46 -3.01330 -0.00052 -0.00074 -0.02882 -0.02958 -3.04288 D47 -1.92687 0.00037 0.00080 -0.00362 -0.00264 -1.92951 D48 1.21715 0.00042 -0.00055 -0.01756 -0.01790 1.19925 D49 2.26079 -0.00041 0.00192 0.00780 0.00954 2.27033 D50 -0.87838 -0.00036 0.00057 -0.00614 -0.00572 -0.88409 D51 -3.11062 0.00004 -0.00069 -0.01446 -0.01523 -3.12585 D52 -0.03338 -0.00003 0.00126 0.00931 0.01051 -0.02287 D53 -0.03089 0.00045 -0.00053 0.01715 0.01631 -0.01458 D54 3.04635 0.00038 0.00141 0.04092 0.04204 3.08840 D55 0.06339 -0.00072 -0.00020 -0.03214 -0.03249 0.03090 D56 -3.12261 0.00015 0.00023 0.01227 0.01231 -3.11029 D57 -3.01502 -0.00120 -0.00033 -0.06421 -0.06458 -3.07960 D58 0.08216 -0.00033 0.00011 -0.01980 -0.01977 0.06239 D59 3.13239 0.00004 -0.00129 -0.01842 -0.01977 3.11262 D60 -0.05878 -0.00007 0.00073 0.00238 0.00290 -0.05588 D61 0.05298 0.00006 -0.00314 -0.04138 -0.04462 0.00835 D62 -3.13819 -0.00005 -0.00112 -0.02058 -0.02195 3.12304 D63 -3.09513 -0.00028 0.00180 0.00691 0.00859 -3.08655 D64 0.10548 -0.00016 -0.00017 -0.01075 -0.01096 0.09452 D65 0.09677 -0.00017 -0.00023 -0.01393 -0.01427 0.08250 D66 -2.98580 -0.00005 -0.00219 -0.03160 -0.03382 -3.01962 D67 -0.04514 0.00023 -0.00029 0.01016 0.00987 -0.03527 D68 3.03463 0.00010 0.00177 0.02858 0.03029 3.06492 D69 3.05243 0.00088 0.00081 0.05220 0.05283 3.10526 D70 -0.04378 -0.00001 0.00035 0.00666 0.00704 -0.03674 D71 0.07936 0.00002 0.00027 0.00480 0.00503 0.08438 D72 -3.12439 -0.00001 -0.00071 -0.00868 -0.00939 -3.13378 D73 -3.06461 -0.00004 0.00159 0.01845 0.02005 -3.04457 D74 0.01482 -0.00007 0.00061 0.00498 0.00563 0.02046 D75 -0.00046 0.00024 -0.00110 0.00070 -0.00041 -0.00088 D76 3.13293 0.00014 -0.00059 0.00027 -0.00033 3.13260 D77 -3.12458 -0.00001 -0.00063 -0.00828 -0.00893 -3.13351 D78 0.00881 -0.00011 -0.00012 -0.00871 -0.00884 -0.00004 D79 -3.04737 -0.00010 -0.00000 -0.00712 -0.00712 -3.05449 D80 0.09348 -0.00009 0.00001 -0.00653 -0.00651 0.08697 D81 0.10283 0.00001 -0.00053 -0.00660 -0.00714 0.09570 D82 -3.03951 0.00002 -0.00052 -0.00601 -0.00653 -3.04604 D83 -3.13862 -0.00001 -0.00007 -0.00116 -0.00122 -3.13985 D84 0.01071 -0.00001 -0.00023 -0.00375 -0.00399 0.00672 D85 0.00372 -0.00001 -0.00008 -0.00175 -0.00183 0.00189 D86 -3.13013 -0.00002 -0.00024 -0.00435 -0.00459 -3.13473 D87 3.13923 -0.00000 0.00011 0.00146 0.00157 3.14080 D88 -0.00151 0.00001 0.00014 0.00214 0.00228 0.00077 D89 -0.00309 0.00001 0.00013 0.00203 0.00216 -0.00093 D90 3.13935 0.00001 0.00015 0.00271 0.00287 -3.14096 D91 -0.00163 0.00001 -0.00001 0.00020 0.00018 -0.00145 D92 -3.14048 0.00000 -0.00006 -0.00072 -0.00077 -3.14126 D93 3.13239 0.00002 0.00015 0.00278 0.00291 3.13530 D94 -0.00647 0.00001 0.00010 0.00186 0.00196 -0.00451 D95 -0.00113 0.00000 0.00007 0.00111 0.00118 0.00005 D96 3.14150 0.00000 0.00000 0.00018 0.00018 -3.14151 D97 3.13774 0.00001 0.00011 0.00200 0.00212 3.13985 D98 -0.00283 0.00001 0.00005 0.00107 0.00112 -0.00171 D99 0.00175 -0.00001 -0.00003 -0.00083 -0.00085 0.00089 D100 -3.14093 -0.00000 -0.00006 -0.00104 -0.00110 3.14115 D101 -3.14088 -0.00001 0.00004 0.00010 0.00014 -3.14074 D102 -0.00037 -0.00000 0.00001 -0.00011 -0.00010 -0.00048 D103 0.00039 0.00000 -0.00007 -0.00076 -0.00083 -0.00044 D104 3.14112 -0.00000 -0.00010 -0.00144 -0.00153 3.13959 D105 -3.14012 -0.00000 -0.00004 -0.00055 -0.00059 -3.14070 D106 0.00062 -0.00001 -0.00006 -0.00123 -0.00129 -0.00068 Item Value Threshold Converged? Maximum Force 0.004855 0.000002 NO RMS Force 0.000820 0.000001 NO Maximum Displacement 0.698385 0.000006 NO RMS Displacement 0.109996 0.000004 NO Predicted change in Energy=-1.488086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163176 5.348415 7.724588 2 9 0 -0.123890 7.509553 1.225256 3 9 0 2.667756 10.143400 5.081309 4 8 0 2.684204 5.898577 5.014039 5 1 0 1.747002 5.680798 4.975182 6 7 0 5.184661 6.028912 1.674990 7 7 0 4.929111 8.096796 2.539962 8 7 0 4.732023 7.157272 3.494441 9 7 0 1.850388 7.735620 8.726991 10 7 0 -0.028483 9.146663 15.959153 11 6 0 5.197484 7.373110 1.467483 12 6 0 4.884644 5.933600 2.963087 13 6 0 4.375867 7.516951 4.847946 14 6 0 2.866839 7.289016 5.120955 15 6 0 1.986183 8.101123 4.104271 16 6 0 1.280586 7.427922 3.104192 17 6 0 0.526852 8.171938 2.209590 18 6 0 0.401185 9.561251 2.319771 19 6 0 1.124145 10.242318 3.292124 20 6 0 1.906376 9.496826 4.136212 21 6 0 2.512129 7.819127 6.450535 22 6 0 2.158137 7.109865 7.579726 23 6 0 1.762263 5.514158 9.341916 24 6 0 1.631416 6.866163 9.718065 25 6 0 1.276814 7.340798 11.064774 26 6 0 1.145996 6.446165 12.137543 27 6 0 0.809465 6.908963 13.399242 28 6 0 0.601429 8.282179 13.598237 29 6 0 0.730850 9.187754 12.533691 30 6 0 1.066314 8.712515 11.278169 31 6 0 0.254392 8.764503 14.897092 32 1 0 5.417628 7.829174 0.511481 33 1 0 4.776291 5.031241 3.545377 34 1 0 1.330547 6.353100 2.983558 35 1 0 -0.299339 10.063053 1.651740 36 1 0 2.539415 8.898119 6.572429 37 1 0 1.629430 4.633579 9.955135 38 1 0 1.308597 5.384015 12.003747 39 1 0 0.710363 6.212955 14.223290 40 1 0 0.569059 10.247613 12.690869 41 1 0 1.166587 9.403609 10.450247 42 1 0 4.637884 8.559943 5.000128 43 1 0 4.943223 6.897345 5.542465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.220976 0.000000 3 F 5.498491 5.440549 0.000000 4 O 2.814466 4.983524 4.245388 0.000000 5 H 2.800520 4.572365 4.557836 0.962956 0.000000 6 N 6.796329 5.529490 5.904814 4.173551 4.778069 7 N 6.487245 5.254153 3.969982 3.999105 4.679013 8 N 5.269258 5.371516 3.961856 2.843775 3.644574 9 N 2.607949 7.760470 4.444828 4.225635 4.278908 10 N 9.329422 14.824876 11.251253 11.734746 11.653849 11 C 7.242774 5.328631 5.209009 4.590086 5.203239 12 C 5.515498 5.530741 5.208058 3.008250 3.735938 13 C 4.227721 5.776828 3.141710 2.347008 3.209140 14 C 3.322646 4.916255 2.861593 1.406453 1.965108 15 C 4.551420 3.618161 2.364326 2.483168 2.583344 16 C 5.143090 2.347256 3.634151 2.820737 2.602036 17 C 6.408201 1.353193 4.088631 4.205624 3.917020 18 C 7.075637 2.383932 3.619714 5.087872 4.890843 19 C 6.684056 3.646578 2.365101 4.926141 4.901846 20 C 5.491056 4.067542 1.375124 3.784573 3.910414 21 C 2.801677 5.860713 2.702082 2.404505 2.708235 22 C 1.767404 6.763630 3.962844 2.885605 2.999153 23 C 1.674501 8.568509 6.356302 4.441652 4.369940 24 C 2.561304 8.696140 5.771810 4.916548 4.890132 25 C 3.988994 9.940148 6.752122 6.377471 6.329282 26 C 4.659816 11.037274 8.110225 7.308231 7.228168 27 C 6.039001 12.224474 9.116076 8.651424 8.564587 28 C 6.748761 12.418280 8.959459 9.149205 9.079460 29 C 6.318192 11.464189 7.759051 8.436791 8.394187 30 C 5.014800 10.194349 6.558439 7.055150 7.027254 31 C 8.170552 13.734521 10.201729 10.573185 10.496734 32 H 8.293041 5.596432 5.813842 5.609977 6.165520 33 H 4.939107 5.961272 5.739267 2.699272 3.412163 34 H 4.917320 2.558200 4.533769 2.482304 2.142893 35 H 8.072873 2.594810 4.535642 6.127761 5.868300 36 H 3.750923 6.132990 1.946956 3.383312 3.678352 37 H 2.402335 9.357143 7.429026 5.208377 5.090228 38 H 4.363802 11.079069 8.509947 7.142344 7.048475 39 H 6.715000 13.089157 10.141776 9.423651 9.321230 40 H 7.155927 11.808363 7.894352 9.073129 9.042963 41 H 4.986683 9.505432 5.623726 6.643852 6.646243 42 H 4.884749 6.166641 2.528900 3.301504 4.080110 43 H 3.858693 6.684962 3.990901 2.525855 3.466645 6 7 8 9 10 6 N 0.000000 7 N 2.256020 0.000000 8 N 2.188260 1.353728 0.000000 9 N 7.985045 6.920138 6.001490 0.000000 10 N 15.522067 14.344150 13.490335 7.604299 0.000000 11 C 1.360180 1.321347 2.090885 8.002183 15.506925 12 C 1.326005 2.204638 1.342760 6.758445 14.260446 13 C 3.596673 2.443172 1.445057 4.633881 12.062885 14 C 4.339912 3.401029 2.478268 3.773079 11.371028 15 C 4.519483 3.332853 2.966881 4.639135 12.070222 16 C 4.386531 3.751998 3.483958 5.659967 13.035251 17 C 5.154953 4.415278 4.512632 6.664731 13.795252 18 C 5.981204 4.763951 5.090689 6.818034 13.652445 19 C 6.070889 4.432468 4.751338 6.028992 12.766466 20 C 5.369468 3.693917 3.724199 4.917340 11.985334 21 C 5.757875 4.605593 3.755592 2.372157 9.931308 22 C 6.722664 5.835371 4.828736 1.342570 8.896328 23 C 8.411869 7.935082 6.761085 2.306684 7.758201 24 C 8.832757 7.994649 6.959310 1.336462 6.848878 25 C 10.254773 9.305011 8.323586 2.439283 5.377722 26 C 11.222742 10.447493 9.384481 3.713587 4.824603 27 C 12.544916 11.675033 10.656134 4.857655 3.501800 28 C 12.971008 11.876390 10.973327 5.058425 2.591920 29 C 12.154263 10.894504 10.091595 4.225284 3.508855 30 C 10.788121 9.573744 8.743147 2.842113 4.826870 31 C 14.374108 13.228661 12.355275 6.455691 1.163632 32 H 2.156147 2.103569 3.133617 8.957039 16.432482 33 H 2.158810 3.229836 2.127102 6.536337 13.932853 34 H 4.083093 4.023297 3.532383 5.930314 13.342302 35 H 6.808017 5.656130 6.095385 7.752255 14.339289 36 H 6.262155 4.755372 4.160780 2.543285 9.734807 37 H 9.118521 8.824203 7.598400 3.343624 7.691868 38 H 11.050926 10.489543 9.341979 4.069485 5.620547 39 H 13.323403 12.563712 11.496682 5.816139 3.487944 40 H 12.666918 11.255087 10.557214 4.864590 3.500118 41 H 10.224414 8.856464 8.132749 2.493869 5.642895 42 H 4.214454 2.520265 2.059961 4.726431 11.925580 43 H 3.971125 3.233250 2.075228 4.517692 11.759451 11 12 13 14 15 11 C 0.000000 12 C 2.099259 0.000000 13 C 3.481849 2.513671 0.000000 14 C 4.334379 3.250398 1.550372 0.000000 15 C 4.218425 3.794936 2.570000 1.571216 0.000000 16 C 4.245458 3.904119 3.553783 2.569597 1.396863 17 C 4.796212 4.956639 4.712202 3.838116 2.392589 18 C 5.340303 5.803026 5.135068 4.369111 2.797969 19 C 5.306011 5.728409 4.519060 3.886334 2.446918 20 C 4.739586 4.789873 3.244204 2.601275 1.398347 21 C 5.678105 4.620209 2.476514 1.474659 2.420969 22 C 6.831284 5.489152 3.542128 2.565133 3.618142 23 C 8.789946 7.114398 5.571165 4.710279 5.845978 24 C 9.002552 7.555322 5.627930 4.778964 5.758964 25 C 10.367290 8.979642 6.948677 6.153035 7.037748 26 C 11.450938 9.920225 8.044680 7.273528 8.244893 27 C 12.721518 11.245965 9.285125 8.538575 9.444701 28 C 13.004050 11.703339 9.560311 8.830785 9.596130 29 C 12.070821 10.928860 8.668819 7.944578 8.591376 30 C 10.728939 9.562562 7.330095 6.571113 7.258427 31 C 14.377918 13.110061 10.932899 10.226181 10.950988 32 H 1.081849 3.144462 4.470757 5.295804 4.975631 33 H 3.159018 1.079377 2.834745 3.350523 4.185839 34 H 4.276927 3.578828 3.755592 2.793672 2.177486 35 H 6.122484 6.756160 6.209342 5.454853 3.884288 36 H 5.954113 5.226454 2.872982 2.191619 2.651994 37 H 9.606054 7.821458 6.476120 5.652594 6.810561 38 H 11.405823 9.737745 8.072363 7.309580 8.381140 39 H 13.571693 12.012279 10.150538 9.415987 10.372437 40 H 12.475956 11.483236 9.135631 8.446105 8.963555 41 H 10.052916 9.051104 6.726421 5.980277 6.529902 42 H 3.768462 3.332882 1.086114 2.183221 2.836299 43 H 4.110533 2.754165 1.090028 2.154634 3.501652 16 17 18 19 20 16 C 0.000000 17 C 1.386357 0.000000 18 C 2.437161 1.399329 0.000000 19 C 2.824998 2.411454 1.389961 0.000000 20 C 2.395212 2.714827 2.359917 1.371178 0.000000 21 C 3.587165 4.695893 4.955228 4.215912 2.921934 22 C 4.571834 5.712045 6.063275 5.409707 4.197470 23 C 6.542455 7.711039 8.218395 7.704718 6.556048 24 C 6.646952 7.700799 7.969424 7.276569 6.176817 25 C 7.961060 8.925667 9.064889 8.297964 7.283528 26 C 9.087541 10.095836 10.327011 9.625627 8.596861 27 C 10.318882 11.264248 11.399824 10.647258 9.680081 28 C 10.550639 11.389425 11.352529 10.503873 9.628508 29 C 9.608053 10.375961 10.226062 9.309853 8.484990 30 C 8.277077 9.100680 9.023062 8.131455 7.233837 31 C 11.912683 12.704254 12.603386 11.730971 10.911548 32 H 4.898803 5.188520 5.606665 5.655902 5.314943 33 H 4.261301 5.450325 6.415969 6.368487 5.341063 34 H 1.082724 2.133805 3.405372 3.906895 3.397529 35 H 3.398484 2.137781 1.090324 2.179289 3.370222 36 H 3.971750 4.859230 4.805920 3.817101 2.587343 37 H 7.407122 8.586567 9.170023 8.724046 7.588658 38 H 9.131288 10.213185 10.585465 9.976447 8.897789 39 H 11.199806 12.173754 12.369335 11.657503 10.675365 40 H 10.018049 10.684916 10.395141 9.415125 8.691045 41 H 7.607947 8.356717 8.167945 7.207216 6.357910 42 H 4.018395 4.983797 5.112392 4.253707 3.014173 43 H 4.431885 5.677762 6.173513 5.553218 4.237604 21 22 23 24 25 21 C 0.000000 22 C 1.379651 0.000000 23 C 3.772965 2.410044 0.000000 24 C 3.515757 2.215698 1.409442 0.000000 25 C 4.800626 3.602168 2.557442 1.471274 0.000000 26 C 6.007779 4.715785 3.010640 2.503179 1.402967 27 C 7.211934 5.977126 4.394905 3.772068 2.419636 28 C 7.413153 6.326146 5.208237 4.256960 2.785817 29 C 6.484666 5.558466 4.974590 3.758797 2.422197 30 C 5.118064 4.176008 3.803013 2.482394 1.404085 31 C 8.794057 7.739891 6.610475 5.685262 4.214136 32 H 6.611685 7.816762 9.833492 10.001198 11.347107 33 H 4.619381 5.239407 6.551141 7.166537 8.609398 34 H 3.945289 4.731001 6.427980 6.760721 8.141529 35 H 5.997332 7.064102 9.169595 8.888955 9.924724 36 H 1.086198 2.087551 4.441308 3.853353 4.919407 37 H 4.817582 3.471900 1.081250 2.245137 2.946977 38 H 6.181943 4.824130 2.703348 2.743231 2.170641 39 H 8.138912 6.858385 5.042085 4.644575 3.401341 40 H 6.972434 6.204386 5.919866 4.626053 3.405095 41 H 4.507634 3.805827 4.087916 2.681565 2.155222 42 H 2.677933 3.860854 6.033003 5.845226 7.040102 43 H 2.753996 3.457210 5.144662 5.329603 6.643426 26 27 28 29 30 26 C 0.000000 27 C 1.385394 0.000000 28 C 2.408552 1.403068 0.000000 29 C 2.800998 2.438903 1.403593 0.000000 30 C 2.425122 2.796019 2.404999 1.383736 0.000000 31 C 3.712782 2.448405 1.428319 2.447818 3.709248 32 H 12.462940 13.717737 13.952209 12.974789 11.646278 33 H 9.434319 10.787038 11.360372 10.697289 9.333369 34 H 9.156319 10.443514 10.813157 9.979978 8.627702 35 H 11.185837 12.213989 12.112047 10.965596 9.816165 36 H 6.238925 7.318117 7.314174 6.236300 4.934416 37 H 2.877861 4.208514 5.257495 5.310076 4.324956 38 H 1.082822 2.126501 3.382579 3.883692 3.415271 39 H 2.143479 1.083192 2.164311 3.421198 3.879206 40 H 3.884588 3.421428 2.165016 1.083596 2.144646 41 H 3.404977 3.879093 3.389225 2.139439 1.083106 42 H 8.222167 9.376974 9.502505 8.509621 7.224486 43 H 7.623487 8.877896 9.255506 8.477459 7.157064 31 32 33 34 35 31 C 0.000000 32 H 15.312727 0.000000 33 H 12.776785 4.176633 0.000000 34 H 12.202675 4.999419 3.733110 0.000000 35 H 13.320368 6.242925 7.393715 4.265445 0.000000 36 H 8.633608 6.794251 5.396240 4.562728 5.799033 37 H 6.586213 10.665124 7.151634 7.186722 10.106716 38 H 4.572799 12.447292 9.148408 9.072123 11.473574 39 H 2.678117 14.587125 11.486777 11.257702 13.186608 40 H 2.676947 13.330227 11.338049 10.487087 11.074771 41 H 4.584210 10.923793 8.934473 8.067462 8.944134 42 H 10.826206 4.614105 3.819318 4.458160 6.152009 43 H 10.629226 5.138498 2.738352 4.460453 7.255612 36 37 38 39 40 36 H 0.000000 37 H 5.518793 0.000000 38 H 6.585062 2.205198 0.000000 39 H 8.312112 4.642873 2.443645 0.000000 40 H 6.568009 6.334509 4.967256 4.318187 0.000000 41 H 4.144593 4.817940 4.311689 4.962284 2.467746 42 H 2.643874 7.001373 8.379817 10.295654 8.862904 43 H 3.292752 5.964689 7.566296 9.682057 9.025369 41 42 43 41 H 0.000000 42 H 6.516554 0.000000 43 H 6.680619 1.775272 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3190061 0.0587125 0.0551320 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2803.3347355425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.011360 0.012722 -0.006969 Rot= 0.999999 -0.000607 0.000163 -0.000784 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37531107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1820. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3033 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1820. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2535 1383. Error on total polarization charges = 0.01001 SCF Done: E(RAPF) = -1753.54449444 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000722755 -0.000488793 -0.002763237 2 9 -0.000234562 0.001975933 0.002535796 3 9 0.005005135 0.005218486 -0.003449609 4 8 0.004114427 0.000887169 0.000303207 5 1 -0.004825324 0.001215165 -0.001089350 6 7 -0.000379765 -0.002468737 0.001973505 7 7 -0.000736456 0.004022891 0.001666509 8 7 0.001258995 0.003944579 -0.000747906 9 7 -0.000532532 -0.002653610 0.001657183 10 7 0.000459848 -0.000211569 -0.001865106 11 6 -0.001272924 -0.003770983 0.006478981 12 6 0.002181434 -0.000327395 -0.006928923 13 6 -0.001155426 -0.000728186 -0.004806042 14 6 -0.002042522 0.004568160 -0.000951199 15 6 0.000648798 0.000525382 0.001687263 16 6 -0.000096445 -0.000628284 0.000540706 17 6 0.000150261 0.001713845 -0.002818998 18 6 0.001092057 -0.001900662 -0.001246761 19 6 -0.001915634 -0.003121009 -0.001369050 20 6 -0.001649432 -0.002542956 0.000530383 21 6 -0.000268310 -0.003205723 0.005756433 22 6 0.001911051 0.002448790 -0.003906562 23 6 -0.001419315 0.000010511 0.004041724 24 6 -0.000163115 -0.000206733 0.001049191 25 6 0.000185986 -0.000790926 -0.000488765 26 6 -0.000358639 0.002772278 -0.000388769 27 6 0.000074592 0.002023036 -0.001372566 28 6 -0.000243798 0.000658210 0.000718759 29 6 0.000249484 -0.003139966 0.000451519 30 6 0.000408429 -0.001574564 -0.000608709 31 6 -0.000816745 0.000104910 0.003522751 32 1 -0.000188799 -0.000095216 0.000218763 33 1 -0.000118762 -0.000974860 -0.000653209 34 1 0.000821057 -0.000695820 0.000111136 35 1 -0.000119795 0.000057896 -0.000086258 36 1 -0.001123578 -0.003181527 0.000555432 37 1 -0.000332068 0.000188130 0.000928225 38 1 0.000329250 -0.000908343 -0.000559716 39 1 -0.000261707 0.000289243 0.001136352 40 1 -0.000226027 0.000336817 0.000812145 41 1 0.000344980 -0.000292522 -0.001171105 42 1 -0.000253942 0.001980454 -0.000558652 43 1 0.000777082 -0.001033501 0.001154529 ------------------------------------------------------------------- Cartesian Forces: Max 0.006928923 RMS 0.002071415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012789676 RMS 0.002392361 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.07D-03 DEPred=-1.49D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 4.66D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00832 0.01111 0.01137 0.01177 Eigenvalues --- 0.01417 0.01517 0.01543 0.01578 0.01688 Eigenvalues --- 0.01696 0.01707 0.01786 0.01818 0.01944 Eigenvalues --- 0.02022 0.02065 0.02067 0.02082 0.02128 Eigenvalues --- 0.02136 0.02171 0.02171 0.02171 0.02195 Eigenvalues --- 0.02202 0.02206 0.02209 0.02238 0.02254 Eigenvalues --- 0.02284 0.02313 0.02440 0.02451 0.02511 Eigenvalues --- 0.02548 0.03299 0.04399 0.05488 0.06425 Eigenvalues --- 0.06983 0.07426 0.09285 0.11131 0.12774 Eigenvalues --- 0.15992 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16100 Eigenvalues --- 0.16352 0.16935 0.19503 0.22001 0.22033 Eigenvalues --- 0.22125 0.22975 0.23478 0.23551 0.23671 Eigenvalues --- 0.23815 0.24072 0.24608 0.24962 0.24988 Eigenvalues --- 0.24991 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25868 0.27181 0.27437 0.28088 0.31295 Eigenvalues --- 0.34308 0.34355 0.34949 0.34958 0.35282 Eigenvalues --- 0.35309 0.35354 0.35372 0.35440 0.35522 Eigenvalues --- 0.35528 0.35781 0.35793 0.35879 0.36421 Eigenvalues --- 0.39683 0.40987 0.41554 0.42309 0.42397 Eigenvalues --- 0.42877 0.43929 0.44289 0.45354 0.45514 Eigenvalues --- 0.46310 0.46591 0.46669 0.46851 0.47488 Eigenvalues --- 0.48226 0.48498 0.51519 0.51690 0.52294 Eigenvalues --- 0.53656 0.53835 0.54069 0.55558 0.57003 Eigenvalues --- 0.59382 0.63042 1.26316 RFO step: Lambda=-7.51629192D-04 EMin= 2.29905484D-03 Quartic linear search produced a step of -0.70351. Iteration 1 RMS(Cart)= 0.08773084 RMS(Int)= 0.00378317 Iteration 2 RMS(Cart)= 0.00616254 RMS(Int)= 0.00005731 Iteration 3 RMS(Cart)= 0.00002760 RMS(Int)= 0.00005540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33991 0.00162 0.01098 -0.00664 0.00435 3.34426 R2 3.16435 0.00474 0.02287 -0.01066 0.01221 3.17656 R3 2.55716 -0.00270 -0.01160 0.00629 -0.00531 2.55186 R4 2.59861 0.00285 -0.01581 0.01342 -0.00239 2.59621 R5 1.81972 0.00446 0.00613 -0.00103 0.00510 1.82483 R6 2.65781 -0.00193 0.00738 -0.00881 -0.00143 2.65638 R7 2.57037 -0.00059 -0.00052 -0.00047 -0.00098 2.56939 R8 2.50579 -0.00619 -0.00721 -0.00081 -0.00803 2.49776 R9 2.55817 -0.00323 -0.00009 -0.00380 -0.00390 2.55428 R10 2.49698 -0.00025 -0.00122 0.00062 -0.00059 2.49640 R11 2.53745 0.00418 0.00636 -0.00025 0.00610 2.54355 R12 2.73076 -0.00178 -0.00534 0.00186 -0.00348 2.72728 R13 2.53709 0.00183 -0.00538 0.00579 0.00042 2.53751 R14 2.52555 0.00103 0.00825 -0.00500 0.00325 2.52880 R15 2.19895 -0.00188 -0.00105 0.00001 -0.00104 2.19791 R16 2.04440 -0.00027 0.00019 -0.00084 -0.00065 2.04375 R17 2.03973 0.00048 0.00135 -0.00041 0.00094 2.04067 R18 2.92978 0.00059 -0.00334 0.00487 0.00153 2.93131 R19 2.05246 0.00176 0.00277 -0.00095 0.00182 2.05428 R20 2.05985 0.00173 0.00363 -0.00006 0.00357 2.06342 R21 2.96917 0.00053 0.00094 -0.00201 -0.00106 2.96810 R22 2.78670 0.00422 0.00092 0.00246 0.00337 2.79007 R23 2.63969 0.00138 0.00118 0.00143 0.00269 2.64237 R24 2.64249 0.00209 -0.00132 0.00099 -0.00036 2.64213 R25 2.61984 0.00052 0.00184 -0.00117 0.00077 2.62061 R26 2.04605 0.00072 0.00108 -0.00025 0.00082 2.04688 R27 2.64435 -0.00465 0.00163 -0.00699 -0.00535 2.63900 R28 2.62665 -0.00181 -0.01808 0.01157 -0.00659 2.62006 R29 2.06041 0.00016 -0.00136 0.00113 -0.00024 2.06018 R30 2.59115 0.00122 -0.00813 0.00717 -0.00106 2.59009 R31 2.60716 0.00162 0.00694 -0.00347 0.00346 2.61062 R32 2.05262 -0.00313 -0.00144 -0.00113 -0.00257 2.05004 R33 2.66346 -0.00125 -0.01381 0.00878 -0.00504 2.65842 R34 2.04327 0.00041 0.00030 0.00038 0.00068 2.04395 R35 2.78030 -0.00009 0.00053 -0.00051 0.00002 2.78032 R36 2.65122 -0.00103 -0.00122 -0.00031 -0.00152 2.64970 R37 2.65334 -0.00205 -0.00150 -0.00149 -0.00298 2.65036 R38 2.61802 0.00142 0.00009 0.00170 0.00179 2.61981 R39 2.04624 0.00101 0.00255 -0.00046 0.00209 2.04833 R40 2.65141 -0.00173 -0.00089 -0.00152 -0.00241 2.64900 R41 2.04694 0.00070 0.00171 -0.00026 0.00145 2.04838 R42 2.65241 -0.00103 -0.00144 -0.00020 -0.00164 2.65076 R43 2.69913 0.00156 0.00136 0.00108 0.00244 2.70157 R44 2.61488 0.00188 0.00138 0.00124 0.00262 2.61750 R45 2.04770 0.00048 0.00152 -0.00049 0.00104 2.04874 R46 2.04677 0.00074 0.00125 0.00019 0.00144 2.04821 A1 1.55063 0.00175 -0.00016 0.00417 0.00399 1.55462 A2 1.93161 -0.00402 -0.01921 0.00204 -0.01717 1.91443 A3 1.79401 -0.00272 -0.00156 -0.00880 -0.01036 1.78365 A4 1.79439 -0.00445 -0.00277 -0.01024 -0.01301 1.78138 A5 1.91444 0.00132 -0.00143 0.00571 0.00427 1.91870 A6 2.12180 -0.00273 -0.00673 -0.00104 -0.00775 2.11405 A7 2.24655 0.00141 0.00797 -0.00448 0.00351 2.25006 A8 1.94768 0.00331 0.00562 0.00267 0.00825 1.95593 A9 1.99930 0.00501 0.00418 0.01158 0.01576 2.01506 A10 2.15716 -0.00248 -0.00258 -0.00526 -0.00785 2.14931 A11 2.12667 -0.00253 -0.00157 -0.00635 -0.00792 2.11875 A12 1.92263 0.00085 0.00158 0.00176 0.00333 1.92596 A13 2.22289 -0.00148 -0.00360 -0.00260 -0.00619 2.21670 A14 2.13764 0.00064 0.00203 0.00084 0.00288 2.14051 A15 1.94791 0.00319 0.00902 0.00005 0.00908 1.95699 A16 1.88683 -0.00137 -0.00591 -0.00037 -0.00630 1.88053 A17 1.90395 -0.00060 0.00447 -0.00455 -0.00009 1.90386 A18 1.92977 -0.00135 -0.00583 0.00172 -0.00410 1.92568 A19 1.88688 -0.00064 -0.00326 0.00193 -0.00129 1.88559 A20 1.90818 0.00077 0.00159 0.00115 0.00274 1.91093 A21 1.83211 0.00453 0.00204 -0.00220 -0.00005 1.83207 A22 1.97035 -0.00411 -0.01491 -0.00003 -0.01486 1.95549 A23 1.97435 -0.00561 -0.00910 -0.01154 -0.02054 1.95381 A24 1.93437 -0.00427 -0.00584 0.00767 0.00177 1.93614 A25 1.91776 0.00001 0.01722 -0.00339 0.01369 1.93145 A26 1.83671 0.00904 0.01064 0.00949 0.02001 1.85672 A27 2.09127 -0.01077 -0.00203 -0.00767 -0.00968 2.08159 A28 2.13305 0.01279 -0.00642 0.01633 0.00992 2.14298 A29 2.05845 -0.00205 0.00754 -0.00848 -0.00078 2.05767 A30 2.06915 0.00224 0.00888 -0.00296 0.00620 2.07535 A31 2.13516 -0.00175 -0.00426 0.00325 -0.00105 2.13411 A32 2.07824 -0.00047 -0.00540 0.00016 -0.00530 2.07294 A33 2.05799 0.00123 0.00610 -0.00159 0.00440 2.06239 A34 2.09449 -0.00116 -0.00094 -0.00177 -0.00281 2.09168 A35 2.13039 -0.00009 -0.00569 0.00319 -0.00236 2.12803 A36 2.08846 -0.00100 -0.02423 0.01574 -0.00849 2.07998 A37 2.05601 0.00050 0.01367 -0.00937 0.00434 2.06035 A38 2.13801 0.00051 0.00993 -0.00622 0.00375 2.14176 A39 2.04988 0.00385 0.05133 -0.03167 0.01944 2.06932 A40 2.04138 0.00666 0.01770 -0.00620 0.01140 2.05278 A41 2.07523 -0.00369 0.02079 -0.01883 0.00189 2.07712 A42 2.16658 -0.00297 -0.03910 0.02504 -0.01428 2.15230 A43 2.23300 -0.00288 0.00082 -0.00644 -0.00561 2.22738 A44 2.04006 0.00264 0.00318 0.00126 0.00445 2.04451 A45 2.01006 0.00025 -0.00397 0.00519 0.00123 2.01129 A46 1.97701 -0.00354 -0.00508 -0.00318 -0.00828 1.96873 A47 2.18794 0.00110 0.00099 -0.00047 0.00053 2.18847 A48 2.11601 0.00246 0.00463 0.00368 0.00833 2.12434 A49 1.95513 -0.00128 -0.00431 0.00042 -0.00393 1.95120 A50 2.09045 0.00157 0.00485 0.00071 0.00556 2.09601 A51 2.23758 -0.00029 -0.00060 -0.00100 -0.00160 2.23598 A52 1.99428 -0.00024 0.00390 -0.00393 -0.00008 1.99420 A53 2.10412 -0.00043 -0.00734 0.00508 -0.00225 2.10186 A54 2.18476 0.00067 0.00344 -0.00120 0.00225 2.18702 A55 2.11375 0.00221 0.00552 0.00070 0.00622 2.11996 A56 2.08336 -0.00094 -0.00079 -0.00137 -0.00216 2.08120 A57 2.08608 -0.00127 -0.00473 0.00067 -0.00406 2.08202 A58 2.10134 0.00087 0.00310 -0.00042 0.00268 2.10402 A59 2.11416 -0.00091 -0.00471 0.00098 -0.00373 2.11043 A60 2.06768 0.00004 0.00159 -0.00055 0.00104 2.06872 A61 2.08533 0.00089 0.00305 -0.00035 0.00270 2.08804 A62 2.09487 0.00056 0.00298 0.00011 0.00309 2.09796 A63 2.10298 -0.00144 -0.00604 0.00024 -0.00580 2.09719 A64 2.10623 -0.00211 -0.00718 0.00069 -0.00650 2.09974 A65 2.08921 0.00063 0.00228 0.00011 0.00239 2.09160 A66 2.08775 0.00149 0.00490 -0.00079 0.00410 2.09185 A67 2.08167 0.00154 0.00521 -0.00035 0.00485 2.08652 A68 2.10281 -0.00156 -0.00625 0.00030 -0.00595 2.09686 A69 2.09871 0.00002 0.00104 0.00005 0.00110 2.09981 A70 2.10572 0.00008 0.00055 -0.00024 0.00031 2.10603 A71 2.08668 -0.00108 -0.00598 0.00107 -0.00492 2.08176 A72 2.09079 0.00099 0.00544 -0.00083 0.00460 2.09539 A73 3.13175 0.00096 0.00985 -0.00611 0.00374 3.13549 A74 3.14100 0.00003 0.00042 -0.00063 -0.00021 3.14079 D1 -0.00917 0.00011 -0.00212 0.01481 0.01268 0.00351 D2 3.06117 0.00057 0.00760 0.01532 0.02290 3.08407 D3 0.00544 -0.00015 0.00100 -0.01635 -0.01539 -0.00994 D4 3.13893 -0.00007 -0.00448 -0.00079 -0.00526 3.13367 D5 -2.92248 0.00208 0.00854 -0.00185 0.00671 -2.91577 D6 -0.81358 -0.00251 -0.00547 0.00608 0.00058 -0.81300 D7 1.26985 0.00224 -0.00870 0.01008 0.00138 1.27124 D8 0.00233 -0.00002 -0.00156 0.00549 0.00395 0.00628 D9 3.13320 0.00013 0.00137 0.00162 0.00299 3.13619 D10 -0.00377 0.00002 -0.00024 -0.00132 -0.00153 -0.00531 D11 -3.13670 -0.00018 -0.00472 -0.00088 -0.00558 3.14090 D12 -0.00243 -0.00001 -0.00261 0.00593 0.00328 0.00085 D13 -3.11624 -0.00003 0.00300 -0.00062 0.00242 -3.11382 D14 0.00003 0.00002 0.00262 -0.00716 -0.00454 -0.00452 D15 -3.13105 -0.00012 -0.00025 -0.00336 -0.00360 -3.13465 D16 0.00410 0.00001 0.00187 -0.00294 -0.00108 0.00302 D17 3.13753 0.00018 0.00609 -0.00338 0.00270 3.14023 D18 3.11535 -0.00005 -0.00468 0.00430 -0.00036 3.11499 D19 -0.03440 0.00012 -0.00047 0.00386 0.00342 -0.03098 D20 1.79371 -0.00056 -0.00567 0.00250 -0.00316 1.79055 D21 -0.33224 0.00003 -0.00009 0.00057 0.00048 -0.33176 D22 -2.40562 0.00024 -0.00109 0.00197 0.00086 -2.40476 D23 -1.31436 -0.00056 0.00141 -0.00559 -0.00415 -1.31851 D24 2.84288 0.00003 0.00699 -0.00752 -0.00051 2.84237 D25 0.76951 0.00023 0.00600 -0.00612 -0.00014 0.76937 D26 0.01033 -0.00000 0.00270 -0.00872 -0.00603 0.00430 D27 -3.06330 -0.00040 -0.00645 -0.00903 -0.01550 -3.07881 D28 -0.00618 -0.00013 -0.00199 -0.00400 -0.00599 -0.01217 D29 -3.14007 -0.00005 -0.00198 0.00290 0.00090 -3.13917 D30 1.13346 0.00031 0.00410 -0.00414 -0.00001 1.13345 D31 -0.99900 0.00484 0.02392 -0.00701 0.01692 -0.98208 D32 -3.02157 -0.00369 0.00389 -0.02105 -0.01720 -3.03877 D33 -3.04877 -0.00021 -0.00137 -0.00341 -0.00474 -3.05351 D34 1.10195 0.00432 0.01845 -0.00628 0.01219 1.11414 D35 -0.92061 -0.00421 -0.00157 -0.02032 -0.02193 -0.94254 D36 -0.96048 -0.00046 -0.00482 0.00020 -0.00460 -0.96508 D37 -3.09294 0.00406 0.01500 -0.00267 0.01233 -3.08061 D38 1.16768 -0.00447 -0.00503 -0.01671 -0.02179 1.14589 D39 -0.15292 0.00194 0.10680 -0.00195 0.10483 -0.04809 D40 3.02033 0.00348 0.12945 -0.00846 0.12108 3.14142 D41 1.89668 0.00213 0.09615 0.00041 0.09641 1.99309 D42 -1.21325 0.00366 0.11880 -0.00610 0.11267 -1.10058 D43 -2.31425 0.00520 0.11991 0.00589 0.12579 -2.18846 D44 0.85900 0.00673 0.14256 -0.00062 0.14205 1.00105 D45 0.11154 0.00158 0.01008 -0.01662 -0.00650 0.10504 D46 -3.04288 0.00178 0.02081 -0.01573 0.00510 -3.03778 D47 -1.92951 -0.00061 0.00186 -0.00442 -0.00255 -1.93206 D48 1.19925 -0.00041 0.01259 -0.00354 0.00905 1.20830 D49 2.27033 -0.00070 -0.00671 -0.01713 -0.02386 2.24647 D50 -0.88409 -0.00050 0.00402 -0.01624 -0.01226 -0.89636 D51 -3.12585 0.00016 0.01071 -0.00063 0.01008 -3.11578 D52 -0.02287 0.00062 -0.00739 0.01287 0.00546 -0.01741 D53 -0.01458 -0.00104 -0.01147 0.00605 -0.00518 -0.01976 D54 3.08840 -0.00057 -0.02958 0.01955 -0.00980 3.07860 D55 0.03090 0.00397 0.02286 0.01299 0.03595 0.06685 D56 -3.11029 -0.00110 -0.00866 -0.00410 -0.01272 -3.12302 D57 -3.07960 0.00564 0.04543 0.00660 0.05215 -3.02745 D58 0.06239 0.00057 0.01391 -0.01049 0.00348 0.06587 D59 3.11262 0.00131 0.01391 0.01074 0.02472 3.13734 D60 -0.05588 0.00046 -0.00204 0.00363 0.00169 -0.05419 D61 0.00835 0.00089 0.03139 -0.00239 0.02909 0.03744 D62 3.12304 0.00004 0.01544 -0.00951 0.00606 3.12910 D63 -3.08655 -0.00048 -0.00604 -0.01490 -0.02084 -3.10739 D64 0.09452 -0.00066 0.00771 -0.01905 -0.01129 0.08323 D65 0.08250 0.00035 0.01004 -0.00764 0.00246 0.08496 D66 -3.01962 0.00017 0.02379 -0.01179 0.01201 -3.00762 D67 -0.03527 -0.00071 -0.00695 0.00299 -0.00392 -0.03919 D68 3.06492 -0.00053 -0.02131 0.00731 -0.01394 3.05098 D69 3.10526 -0.00498 -0.03717 -0.01152 -0.04847 3.05679 D70 -0.03674 0.00018 -0.00495 0.00588 0.00085 -0.03589 D71 0.08438 -0.00017 -0.00354 -0.00053 -0.00406 0.08032 D72 -3.13378 0.00010 0.00660 -0.00025 0.00636 -3.12742 D73 -3.04457 -0.00038 -0.01410 -0.00138 -0.01549 -3.06006 D74 0.02046 -0.00011 -0.00396 -0.00110 -0.00507 0.01538 D75 -0.00088 0.00019 0.00029 0.01554 0.01582 0.01494 D76 3.13260 0.00010 0.00023 0.00830 0.00851 3.14111 D77 -3.13351 0.00009 0.00628 -0.00165 0.00464 -3.12888 D78 -0.00004 -0.00000 0.00622 -0.00889 -0.00267 -0.00270 D79 -3.05449 -0.00005 0.00501 -0.00974 -0.00473 -3.05922 D80 0.08697 -0.00007 0.00458 -0.00959 -0.00501 0.08196 D81 0.09570 0.00005 0.00502 -0.00204 0.00298 0.09868 D82 -3.04604 0.00003 0.00459 -0.00189 0.00271 -3.04333 D83 -3.13985 -0.00001 0.00086 -0.00071 0.00015 -3.13969 D84 0.00672 0.00004 0.00280 -0.00143 0.00138 0.00810 D85 0.00189 0.00002 0.00129 -0.00086 0.00043 0.00232 D86 -3.13473 0.00006 0.00323 -0.00158 0.00165 -3.13307 D87 3.14080 -0.00002 -0.00110 0.00031 -0.00079 3.14001 D88 0.00077 -0.00001 -0.00160 0.00088 -0.00072 0.00004 D89 -0.00093 -0.00004 -0.00152 0.00046 -0.00106 -0.00199 D90 -3.14096 -0.00004 -0.00202 0.00103 -0.00099 3.14123 D91 -0.00145 0.00001 -0.00013 0.00053 0.00040 -0.00105 D92 -3.14126 0.00002 0.00054 0.00008 0.00062 -3.14064 D93 3.13530 -0.00003 -0.00205 0.00124 -0.00081 3.13449 D94 -0.00451 -0.00002 -0.00138 0.00078 -0.00059 -0.00510 D95 0.00005 -0.00003 -0.00083 0.00021 -0.00062 -0.00057 D96 -3.14151 -0.00000 -0.00013 0.00015 0.00003 -3.14148 D97 3.13985 -0.00003 -0.00149 0.00066 -0.00083 3.13903 D98 -0.00171 -0.00001 -0.00079 0.00061 -0.00018 -0.00189 D99 0.00089 0.00000 0.00060 -0.00060 -0.00000 0.00089 D100 3.14115 0.00002 0.00077 -0.00032 0.00046 -3.14158 D101 -3.14074 -0.00002 -0.00010 -0.00055 -0.00065 -3.14138 D102 -0.00048 -0.00000 0.00007 -0.00026 -0.00019 -0.00067 D103 -0.00044 0.00003 0.00058 0.00026 0.00085 0.00041 D104 3.13959 0.00002 0.00108 -0.00031 0.00077 3.14036 D105 -3.14070 0.00002 0.00041 -0.00002 0.00039 -3.14031 D106 -0.00068 0.00001 0.00091 -0.00059 0.00031 -0.00036 Item Value Threshold Converged? Maximum Force 0.012790 0.000002 NO RMS Force 0.002392 0.000001 NO Maximum Displacement 0.565543 0.000006 NO RMS Displacement 0.089499 0.000004 NO Predicted change in Energy=-1.018107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174479 5.376036 7.707502 2 9 0 -0.327785 7.410528 1.423074 3 9 0 2.912071 10.210415 4.782036 4 8 0 2.698034 5.953574 5.042108 5 1 0 1.752803 5.758331 5.011919 6 7 0 5.192446 6.032067 1.676602 7 7 0 4.941284 8.116936 2.529845 8 7 0 4.749167 7.181995 3.486911 9 7 0 1.873731 7.743815 8.746662 10 7 0 -0.064320 9.104089 15.975468 11 6 0 5.199775 7.375529 1.467472 12 6 0 4.899737 5.951328 2.963008 13 6 0 4.400083 7.556470 4.836272 14 6 0 2.892052 7.343022 5.130284 15 6 0 2.002992 8.128803 4.101173 16 6 0 1.198363 7.414833 3.207854 17 6 0 0.440001 8.115199 2.281842 18 6 0 0.408040 9.511126 2.257791 19 6 0 1.232316 10.220941 3.117472 20 6 0 2.018731 9.522958 3.996652 21 6 0 2.542709 7.865240 6.466372 22 6 0 2.185397 7.141642 7.587635 23 6 0 1.741415 5.515834 9.325695 24 6 0 1.632904 6.860961 9.723034 25 6 0 1.270652 7.322492 11.072271 26 6 0 1.109220 6.422163 12.135003 27 6 0 0.765380 6.877653 13.398431 28 6 0 0.579219 8.250282 13.613506 29 6 0 0.739952 9.160313 12.558213 30 6 0 1.083241 8.693627 11.300073 31 6 0 0.224725 8.724785 14.914646 32 1 0 5.411830 7.823195 0.506078 33 1 0 4.791731 5.051252 3.549800 34 1 0 1.176353 6.332085 3.187697 35 1 0 -0.304238 9.996169 1.590013 36 1 0 2.565949 8.941739 6.598578 37 1 0 1.584860 4.628357 9.923822 38 1 0 1.255301 5.357901 11.990396 39 1 0 0.642895 6.176743 14.216163 40 1 0 0.595333 10.221342 12.727550 41 1 0 1.208423 9.389400 10.478488 42 1 0 4.666627 8.601909 4.969494 43 1 0 4.971123 6.942918 5.536094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063605 0.000000 3 F 5.698562 5.442303 0.000000 4 O 2.777046 4.937175 4.270145 0.000000 5 H 2.755019 4.465244 4.606278 0.965656 0.000000 6 N 6.775711 5.695382 5.683522 4.189855 4.799002 7 N 6.478880 5.430197 3.684118 4.002971 4.678688 8 N 5.263449 5.485170 3.771418 2.852157 3.651118 9 N 2.603206 7.654586 4.783359 4.196208 4.231439 10 N 9.341834 14.652977 11.635110 11.708745 11.605837 11 C 7.217227 5.527850 4.925089 4.588975 5.201927 12 C 5.501656 5.641600 5.039791 3.028227 3.760117 13 C 4.236930 5.833006 3.043114 2.347044 3.205035 14 C 3.320542 4.910734 2.888532 1.405696 1.955286 15 C 4.540126 3.622244 2.371309 2.469830 2.551703 16 C 5.035507 2.348315 3.637323 2.783663 2.511186 17 C 6.320539 1.350385 4.092924 4.170180 3.838176 18 C 7.065311 2.377121 3.623670 5.064846 4.845315 19 C 6.740115 3.633636 2.364839 4.905402 4.875933 20 C 5.567013 4.073303 1.373857 3.780863 3.908183 21 C 2.805732 5.820769 2.910887 2.388958 2.679263 22 C 1.769704 6.662597 4.220996 2.855523 2.955503 23 C 1.680963 8.385873 6.637346 4.410879 4.320602 24 C 2.561381 8.546090 6.104798 4.885583 4.839914 25 C 3.990897 9.781091 7.113466 6.346197 6.277494 26 C 4.672465 10.852985 8.465651 7.283754 7.182841 27 C 6.052031 12.036948 9.484610 8.626540 8.518302 28 C 6.759218 12.252938 9.342333 9.123218 9.031856 29 C 6.317279 11.322241 8.141852 8.402922 8.339419 30 C 5.010367 10.059445 6.937583 7.019798 6.971740 31 C 8.182823 13.566689 10.587668 10.548169 10.449827 32 H 8.266169 5.827037 5.498312 5.606759 6.160743 33 H 4.923615 6.024831 5.627476 2.724837 3.445698 34 H 4.726407 2.557218 4.538290 2.428502 1.997316 35 H 8.056881 2.591131 4.536470 6.105175 5.822381 36 H 3.754624 6.124063 2.242579 3.371820 3.648668 37 H 2.412208 9.146661 7.704467 5.179429 5.042999 38 H 4.380456 10.880613 8.846029 7.121447 7.007639 39 H 6.734207 12.889049 10.508207 9.404078 9.280360 40 H 7.153431 11.685204 8.276388 9.038872 8.988279 41 H 4.971792 9.395551 6.002170 6.601368 6.585164 42 H 4.910575 6.240243 2.387655 3.300653 4.071622 43 H 3.871867 6.724137 3.935077 2.527797 3.469234 6 7 8 9 10 6 N 0.000000 7 N 2.266669 0.000000 8 N 2.189989 1.351666 0.000000 9 N 7.995606 6.942472 6.020694 0.000000 10 N 15.541187 14.381075 13.521396 7.606709 0.000000 11 C 1.359661 1.321037 2.078133 8.011543 15.529989 12 C 1.321756 2.208894 1.345989 6.769075 14.279562 13 C 3.596549 2.434466 1.443214 4.659260 12.099906 14 C 4.351820 3.400085 2.485051 3.778334 11.378028 15 C 4.521888 3.332082 2.969047 4.663206 12.092305 16 C 4.495495 3.868087 3.569355 5.589521 12.940631 17 C 5.224126 4.508110 4.570773 6.632300 13.738546 18 C 5.944087 4.750587 5.077496 6.883101 13.731841 19 C 5.941835 4.304484 4.662609 6.183474 12.971380 20 C 5.257510 3.559457 3.632523 5.074345 12.165796 21 C 5.772654 4.616575 3.769943 2.379495 9.937517 22 C 6.724122 5.841862 4.836371 1.342792 8.903267 23 C 8.407422 7.949118 6.775992 2.305794 7.768895 24 C 8.837560 8.016534 6.978781 1.338182 6.856029 25 C 10.262761 9.331544 8.346106 2.439195 5.384940 26 C 11.234015 10.479315 9.413610 3.716463 4.828985 27 C 12.558471 11.708978 10.686505 4.859797 3.505217 28 C 12.988150 11.911883 11.003528 5.061466 2.592681 29 C 12.166351 10.922820 10.113163 4.221356 3.511074 30 C 10.797253 9.598644 8.761823 2.836710 4.831635 31 C 14.393568 13.266451 12.387247 6.459532 1.163083 32 H 2.150906 2.098412 3.120197 8.968371 16.459980 33 H 2.152079 3.234362 2.132096 6.540030 13.942882 34 H 4.301444 4.218195 3.684681 5.777665 13.143454 35 H 6.777547 5.650690 6.087257 7.812443 14.415085 36 H 6.292100 4.783001 4.188748 2.555084 9.740162 37 H 9.110528 8.837797 7.613654 3.342937 7.705478 38 H 11.060288 10.521444 9.372496 4.073923 5.626378 39 H 13.340163 12.602005 11.532079 5.821178 3.487788 40 H 12.680968 11.283130 10.577399 4.860032 3.497480 41 H 10.228261 8.873237 8.141968 2.479880 5.649608 42 H 4.209954 2.502503 2.054512 4.775311 11.990226 43 H 3.971689 3.227498 2.074987 4.532441 11.790118 11 12 13 14 15 11 C 0.000000 12 C 2.086863 0.000000 13 C 3.467140 2.516993 0.000000 14 C 4.329299 3.265684 1.551180 0.000000 15 C 4.209897 3.798414 2.571767 1.570653 0.000000 16 C 4.363688 3.987727 3.594832 2.563099 1.398284 17 C 4.885260 5.003555 4.745476 3.836982 2.398560 18 C 5.305290 5.774498 5.138643 4.372894 2.802275 19 C 5.153601 5.630580 4.482012 3.884399 2.436934 20 C 4.596438 4.703738 3.200449 2.607668 1.398156 21 C 5.682326 4.635968 2.490463 1.476444 2.440272 22 C 6.826242 5.492874 3.556250 2.564857 3.628109 23 C 8.784668 7.116772 5.602467 4.718481 5.847364 24 C 9.007866 7.562908 5.658750 4.786563 5.774921 25 C 10.377523 8.989465 6.981101 6.159267 7.055683 26 C 11.464632 9.935553 8.086280 7.286465 8.261591 27 C 12.738113 11.262727 9.326437 8.549945 9.462350 28 C 13.024626 11.721142 9.597928 8.839535 9.619063 29 C 12.086357 10.939349 8.694668 7.944069 8.612829 30 C 10.740729 9.570396 7.353590 6.569797 7.279363 31 C 14.401323 13.129716 10.971427 10.235119 10.974909 32 H 1.081505 3.130916 4.454813 5.288018 4.963697 33 H 3.147198 1.079874 2.843328 3.370299 4.189559 34 H 4.498430 3.749539 3.822218 2.781953 2.178524 35 H 6.097290 6.732548 6.214577 5.457928 3.887967 36 H 5.976479 5.254188 2.896332 2.195023 2.686041 37 H 9.598146 7.822505 6.510184 5.661816 6.806702 38 H 11.417602 9.753349 8.118181 7.326719 8.395045 39 H 13.591592 12.033496 10.198160 9.432503 10.391026 40 H 12.493555 11.493789 9.156961 8.442636 8.987470 41 H 10.059074 9.051440 6.736537 5.968715 6.549091 42 H 3.748655 3.332552 1.087077 2.181688 2.841261 43 H 4.097941 2.758463 1.091917 2.155759 3.503587 16 17 18 19 20 16 C 0.000000 17 C 1.386767 0.000000 18 C 2.433449 1.396500 0.000000 19 C 2.807768 2.400039 1.386476 0.000000 20 C 2.395703 2.723003 2.370253 1.370616 0.000000 21 C 3.553601 4.689792 4.997790 4.299022 3.020282 22 C 4.497928 5.669714 6.097597 5.511153 4.312030 23 C 6.428770 7.620121 8.227728 7.806359 6.673279 24 C 6.553104 7.639860 8.015829 7.421818 6.326653 25 C 7.865291 8.865100 9.123008 8.466481 7.447554 26 C 8.982613 10.019931 10.372688 9.785793 8.756421 27 C 10.213907 11.189992 11.453241 10.820985 9.846927 28 C 10.457482 11.333324 11.426780 10.699382 9.806926 29 C 9.522923 10.333733 10.311738 9.512884 8.664129 30 C 8.193447 9.059626 9.104233 8.325255 7.409648 31 C 11.820023 12.649335 12.682583 11.934280 11.093157 32 H 5.021918 5.287503 5.563769 5.480594 5.156202 33 H 4.314596 5.471110 6.385649 6.291425 5.280659 34 H 1.083160 2.131264 3.400196 3.889892 3.397893 35 H 3.396838 2.137888 1.090199 2.178222 3.378169 36 H 3.962164 4.882318 4.880902 3.941197 2.721632 37 H 7.281350 8.477536 9.164844 8.816330 7.699137 38 H 9.020381 10.125385 10.615589 10.118225 9.046020 39 H 11.091632 12.092427 12.416760 11.827253 10.841056 40 H 9.943076 10.657053 10.495491 9.631166 8.873691 41 H 7.533999 8.330610 8.260465 7.407874 6.533654 42 H 4.067109 5.032367 5.129870 4.224422 2.967508 43 H 4.458376 5.700479 6.177757 5.529362 4.212256 21 22 23 24 25 21 C 0.000000 22 C 1.381483 0.000000 23 C 3.786490 2.420997 0.000000 24 C 3.527345 2.223501 1.406776 0.000000 25 C 4.809054 3.607236 2.556591 1.471285 0.000000 26 C 6.022519 4.728040 3.018827 2.506868 1.402160 27 C 7.224102 5.987611 4.403904 3.776429 2.421611 28 C 7.421932 6.334036 5.216630 4.263360 2.792266 29 C 6.483647 5.556167 4.973362 3.758008 2.422241 30 C 5.116730 4.172002 3.798648 2.479485 1.402508 31 C 8.802567 7.748269 6.620731 5.692947 4.221876 32 H 6.615039 7.811712 9.827590 10.007920 11.359775 33 H 4.634978 5.240880 6.548376 7.166732 8.610697 34 H 3.868747 4.586176 6.217763 6.572578 7.947094 35 H 6.035300 7.093523 9.170543 8.929057 9.977075 36 H 1.084836 2.088876 4.455766 3.868131 4.930891 37 H 4.832064 3.483535 1.081610 2.242129 2.945509 38 H 6.201533 4.840570 2.713279 2.746399 2.168596 39 H 8.155953 6.873698 5.055712 4.651503 3.404538 40 H 6.967484 6.199321 5.918439 4.625563 3.405779 41 H 4.494491 3.789977 4.076459 2.672807 2.151408 42 H 2.700806 3.891471 6.087464 5.901738 7.100242 43 H 2.759219 3.465340 5.179639 5.355454 6.669844 26 27 28 29 30 26 C 0.000000 27 C 1.386342 0.000000 28 C 2.410164 1.401793 0.000000 29 C 2.795161 2.432519 1.402724 0.000000 30 C 2.420193 2.793189 2.408852 1.385121 0.000000 31 C 3.716290 2.450125 1.429610 2.451105 3.715261 32 H 12.478272 13.736678 13.976452 12.994934 11.662104 33 H 9.441716 10.795498 11.369135 10.698262 9.332016 34 H 8.948012 10.233554 10.617606 9.797750 8.449627 35 H 11.223555 12.260014 12.181667 11.049452 9.894795 36 H 6.254785 7.330791 7.323553 6.236930 4.935994 37 H 2.886745 4.219453 5.267203 5.309662 4.321123 38 H 1.083931 2.128904 3.384884 3.878961 3.410751 39 H 2.146839 1.083958 2.160281 3.414660 3.877138 40 H 3.879297 3.414564 2.161077 1.084146 2.147011 41 H 3.399761 3.877012 3.394382 2.144109 1.083869 42 H 8.291620 9.446680 9.568150 8.562666 7.274977 43 H 7.663621 8.916775 9.286690 8.492927 7.169662 31 32 33 34 35 31 C 0.000000 32 H 15.340332 0.000000 33 H 12.787186 4.163225 0.000000 34 H 12.006330 5.230082 3.852611 0.000000 35 H 13.395598 6.210489 7.366266 4.262658 0.000000 36 H 8.642071 6.816798 5.420797 4.513910 5.868178 37 H 6.598410 10.655825 7.147798 6.960240 10.091306 38 H 4.577034 12.459695 9.156639 8.856793 11.494070 39 H 2.674933 14.608901 11.500038 11.042453 13.225155 40 H 2.675896 13.353432 11.338901 10.318561 11.176075 41 H 4.592262 10.934834 8.925600 7.905937 9.036664 42 H 10.892733 4.591711 3.826009 4.528676 6.170442 43 H 10.661172 5.125444 2.748808 4.504260 7.261083 36 37 38 39 40 36 H 0.000000 37 H 5.533990 0.000000 38 H 6.605559 2.216207 0.000000 39 H 8.328923 4.659291 2.449404 0.000000 40 H 6.563918 6.334156 4.963065 4.310105 0.000000 41 H 4.134850 4.808002 4.305932 4.960968 2.475134 42 H 2.679971 7.059162 8.453035 10.371728 8.909851 43 H 3.302880 6.006340 7.614304 9.729552 9.033972 41 42 43 41 H 0.000000 42 H 6.551972 0.000000 43 H 6.676110 1.779327 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3143270 0.0583206 0.0551288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.3110074756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.029782 -0.006407 0.001821 Rot= 0.999999 -0.000022 -0.000264 -0.001481 Ang= -0.17 deg. B after Tr= 0.013715 -0.017509 0.008465 Rot= 1.000000 0.000584 -0.000387 -0.000497 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1953. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2103 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1953. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2517 1732. Error on total polarization charges = 0.01003 SCF Done: E(RAPF) = -1753.54696910 A.U. after 13 cycles NFock= 13 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 -0.000559803 -0.001068739 -0.000758216 2 9 0.000506753 0.000933942 0.000735079 3 9 0.000614909 -0.001669929 0.001474582 4 8 0.001292135 -0.001416657 -0.000574440 5 1 -0.001536896 0.000220657 -0.000649147 6 7 -0.000724824 0.001323832 0.001207574 7 7 -0.000749616 -0.001428558 -0.000781814 8 7 -0.000268447 0.000652851 0.002750991 9 7 -0.000370720 -0.000590476 0.000670136 10 7 0.000189244 0.000027472 -0.000704180 11 6 0.001111037 0.000664527 -0.001847619 12 6 0.000353858 -0.000566182 -0.000627254 13 6 -0.000239346 -0.000269332 -0.001186733 14 6 0.000002277 0.002084424 -0.001221061 15 6 0.000518227 0.000004752 0.001084351 16 6 -0.000584255 -0.000103149 0.000539166 17 6 -0.000471462 -0.000290431 -0.000639988 18 6 -0.000068022 0.000377873 -0.000230284 19 6 -0.000841896 -0.002322881 -0.000468899 20 6 0.001335128 0.000032587 -0.000143152 21 6 -0.000053659 0.000915289 0.000607413 22 6 0.000937112 0.001309859 -0.000243292 23 6 0.000638682 0.000149462 0.001555567 24 6 -0.000601985 0.000145460 -0.000648912 25 6 0.000105876 -0.000426494 -0.000251890 26 6 -0.000155235 0.000872025 0.000151431 27 6 0.000140953 0.000301582 -0.000747649 28 6 -0.000098589 0.000570016 0.000257313 29 6 0.000170731 -0.001039121 -0.000217939 30 6 -0.000008083 0.000055763 0.000153892 31 6 -0.000298603 -0.000246677 0.001130115 32 1 0.000091918 0.000086659 -0.000306725 33 1 -0.000127994 -0.000267691 0.000040260 34 1 0.000295045 -0.000120765 -0.000516897 35 1 0.000018899 0.000079817 -0.000023226 36 1 -0.000241093 0.000578490 -0.000349494 37 1 -0.000109937 0.000085423 0.000292502 38 1 0.000120565 -0.000325143 -0.000155721 39 1 -0.000066523 0.000030784 0.000332094 40 1 -0.000072172 0.000170121 0.000244180 41 1 0.000111239 -0.000103394 -0.000315637 42 1 -0.000275935 0.000828130 -0.000175439 43 1 -0.000029491 -0.000246176 0.000558963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750991 RMS 0.000746569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004600877 RMS 0.000774305 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.04D-04 DEPred=-1.02D-03 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.93D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00863 0.01119 0.01134 0.01174 Eigenvalues --- 0.01412 0.01501 0.01550 0.01588 0.01689 Eigenvalues --- 0.01691 0.01727 0.01785 0.01819 0.01948 Eigenvalues --- 0.02032 0.02067 0.02067 0.02084 0.02129 Eigenvalues --- 0.02136 0.02171 0.02171 0.02174 0.02200 Eigenvalues --- 0.02203 0.02206 0.02213 0.02251 0.02262 Eigenvalues --- 0.02280 0.02313 0.02444 0.02460 0.02511 Eigenvalues --- 0.02548 0.03230 0.04383 0.05482 0.06713 Eigenvalues --- 0.07252 0.07436 0.09439 0.11160 0.12823 Eigenvalues --- 0.15988 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16136 Eigenvalues --- 0.16290 0.17101 0.19357 0.22002 0.22122 Eigenvalues --- 0.22197 0.22983 0.23475 0.23596 0.23693 Eigenvalues --- 0.23863 0.24084 0.24674 0.24971 0.24974 Eigenvalues --- 0.24989 0.24997 0.24999 0.25000 0.25315 Eigenvalues --- 0.26273 0.26960 0.27647 0.28062 0.34256 Eigenvalues --- 0.34343 0.34949 0.34954 0.35096 0.35291 Eigenvalues --- 0.35350 0.35365 0.35429 0.35505 0.35525 Eigenvalues --- 0.35629 0.35786 0.35798 0.35892 0.38774 Eigenvalues --- 0.39762 0.40989 0.41576 0.42227 0.42362 Eigenvalues --- 0.43619 0.44082 0.44930 0.45358 0.45639 Eigenvalues --- 0.46562 0.46599 0.46636 0.47291 0.48177 Eigenvalues --- 0.48253 0.50262 0.51521 0.52095 0.52216 Eigenvalues --- 0.53698 0.53874 0.54311 0.55525 0.57321 Eigenvalues --- 0.59400 0.63155 1.26340 RFO step: Lambda=-2.48270478D-04 EMin= 2.30750181D-03 Quartic linear search produced a step of -0.30607. Iteration 1 RMS(Cart)= 0.03393640 RMS(Int)= 0.00020848 Iteration 2 RMS(Cart)= 0.00039396 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34426 0.00125 0.00345 -0.00065 0.00280 3.34705 R2 3.17656 0.00140 0.00621 -0.00318 0.00303 3.17959 R3 2.55186 -0.00124 -0.00342 0.00192 -0.00150 2.55035 R4 2.59621 0.00041 -0.00615 0.00688 0.00074 2.59695 R5 1.82483 0.00148 0.00111 0.00092 0.00203 1.82685 R6 2.65638 0.00129 0.00365 -0.00241 0.00124 2.65762 R7 2.56939 -0.00038 0.00007 -0.00066 -0.00058 2.56881 R8 2.49776 0.00015 -0.00068 0.00000 -0.00068 2.49708 R9 2.55428 0.00104 0.00115 -0.00050 0.00065 2.55493 R10 2.49640 0.00002 -0.00035 0.00033 -0.00002 2.49638 R11 2.54355 0.00039 0.00090 0.00010 0.00100 2.54455 R12 2.72728 -0.00061 -0.00126 0.00012 -0.00114 2.72614 R13 2.53751 0.00023 -0.00247 0.00296 0.00049 2.53800 R14 2.52880 -0.00056 0.00260 -0.00315 -0.00055 2.52825 R15 2.19791 -0.00068 -0.00014 -0.00027 -0.00041 2.19750 R16 2.04375 0.00033 0.00028 0.00015 0.00044 2.04418 R17 2.04067 0.00026 0.00030 0.00019 0.00049 2.04116 R18 2.93131 -0.00065 -0.00192 0.00092 -0.00100 2.93031 R19 2.05428 0.00071 0.00065 0.00062 0.00126 2.05554 R20 2.06342 0.00048 0.00049 0.00067 0.00116 2.06458 R21 2.96810 -0.00348 0.00074 -0.00897 -0.00824 2.95987 R22 2.79007 0.00146 -0.00063 0.00338 0.00274 2.79282 R23 2.64237 0.00035 -0.00031 0.00106 0.00078 2.64315 R24 2.64213 -0.00325 -0.00046 -0.00394 -0.00441 2.63772 R25 2.62061 0.00043 0.00057 0.00010 0.00070 2.62131 R26 2.04688 0.00012 0.00022 0.00004 0.00025 2.04713 R27 2.63900 -0.00029 0.00234 -0.00336 -0.00101 2.63799 R28 2.62006 -0.00054 -0.00585 0.00512 -0.00075 2.61931 R29 2.06018 0.00004 -0.00052 0.00060 0.00008 2.06026 R30 2.59009 -0.00016 -0.00321 0.00311 -0.00013 2.58996 R31 2.61062 0.00063 0.00196 -0.00101 0.00095 2.61157 R32 2.05004 0.00053 0.00016 0.00054 0.00070 2.05074 R33 2.65842 -0.00042 -0.00447 0.00381 -0.00065 2.65777 R34 2.04395 0.00011 -0.00008 0.00033 0.00025 2.04420 R35 2.78032 -0.00018 0.00023 -0.00055 -0.00032 2.78000 R36 2.64970 -0.00034 -0.00006 -0.00053 -0.00059 2.64911 R37 2.65036 -0.00022 0.00026 -0.00088 -0.00062 2.64974 R38 2.61981 0.00002 -0.00051 0.00077 0.00026 2.62007 R39 2.04833 0.00036 0.00047 0.00030 0.00077 2.04910 R40 2.64900 -0.00024 0.00035 -0.00096 -0.00061 2.64839 R41 2.04838 0.00024 0.00030 0.00022 0.00052 2.04890 R42 2.65076 -0.00024 -0.00013 -0.00035 -0.00047 2.65029 R43 2.70157 0.00034 -0.00015 0.00092 0.00076 2.70233 R44 2.61750 0.00019 -0.00020 0.00074 0.00054 2.61804 R45 2.04874 0.00021 0.00035 0.00009 0.00043 2.04917 R46 2.04821 0.00019 0.00011 0.00034 0.00045 2.04866 A1 1.55462 0.00004 -0.00129 0.00224 0.00093 1.55555 A2 1.91443 -0.00090 -0.00310 -0.00173 -0.00483 1.90961 A3 1.78365 0.00150 0.00249 -0.00045 0.00204 1.78569 A4 1.78138 0.00153 0.00278 -0.00051 0.00226 1.78364 A5 1.91870 -0.00112 -0.00193 0.00017 -0.00176 1.91694 A6 2.11405 0.00016 -0.00055 -0.00000 -0.00055 2.11349 A7 2.25006 0.00096 0.00240 -0.00019 0.00221 2.25227 A8 1.95593 0.00080 -0.00008 0.00261 0.00252 1.95845 A9 2.01506 -0.00163 -0.00301 0.00068 -0.00234 2.01273 A10 2.14931 0.00076 0.00128 -0.00025 0.00102 2.15033 A11 2.11875 0.00087 0.00174 -0.00036 0.00137 2.12012 A12 1.92596 -0.00027 -0.00033 0.00013 -0.00021 1.92575 A13 2.21670 0.00005 0.00033 -0.00106 -0.00073 2.21597 A14 2.14051 0.00023 0.00000 0.00094 0.00095 2.14146 A15 1.95699 0.00025 0.00115 0.00010 0.00124 1.95823 A16 1.88053 -0.00019 -0.00064 -0.00238 -0.00302 1.87751 A17 1.90386 0.00033 0.00197 0.00162 0.00358 1.90744 A18 1.92568 -0.00043 -0.00128 -0.00266 -0.00394 1.92173 A19 1.88559 -0.00017 -0.00102 0.00156 0.00054 1.88613 A20 1.91093 0.00022 -0.00015 0.00187 0.00173 1.91265 A21 1.83207 0.00042 0.00090 0.00356 0.00449 1.83655 A22 1.95549 -0.00008 -0.00194 0.00151 -0.00042 1.95508 A23 1.95381 0.00119 0.00233 0.00540 0.00775 1.96156 A24 1.93614 -0.00053 -0.00308 -0.00241 -0.00551 1.93062 A25 1.93145 -0.00035 0.00330 -0.00477 -0.00150 1.92995 A26 1.85672 -0.00064 -0.00149 -0.00335 -0.00488 1.85184 A27 2.08159 0.00343 0.00208 0.00550 0.00757 2.08916 A28 2.14298 -0.00460 -0.00583 -0.00411 -0.00995 2.13303 A29 2.05767 0.00116 0.00352 -0.00142 0.00213 2.05980 A30 2.07535 -0.00079 0.00196 -0.00347 -0.00143 2.07391 A31 2.13411 0.00059 -0.00153 0.00327 0.00172 2.13583 A32 2.07294 0.00019 -0.00073 0.00014 -0.00062 2.07232 A33 2.06239 0.00048 0.00131 -0.00010 0.00118 2.06358 A34 2.09168 -0.00036 0.00045 -0.00192 -0.00149 2.09019 A35 2.12803 -0.00011 -0.00175 0.00190 0.00019 2.12823 A36 2.07998 -0.00050 -0.00795 0.00679 -0.00116 2.07882 A37 2.06035 0.00032 0.00462 -0.00387 0.00076 2.06111 A38 2.14176 0.00018 0.00317 -0.00288 0.00030 2.14206 A39 2.06932 0.00079 0.01638 -0.01423 0.00208 2.07140 A40 2.05278 -0.00259 0.00421 -0.00948 -0.00526 2.04752 A41 2.07712 0.00317 0.00847 -0.00098 0.00749 2.08461 A42 2.15230 -0.00056 -0.01264 0.01075 -0.00193 2.15038 A43 2.22738 0.00238 0.00208 0.00362 0.00570 2.23308 A44 2.04451 -0.00153 0.00002 -0.00418 -0.00416 2.04035 A45 2.01129 -0.00085 -0.00210 0.00056 -0.00154 2.00975 A46 1.96873 -0.00082 0.00032 -0.00305 -0.00274 1.96599 A47 2.18847 0.00162 0.00027 0.00359 0.00386 2.19233 A48 2.12434 -0.00079 -0.00053 -0.00030 -0.00084 2.12350 A49 1.95120 -0.00030 -0.00067 -0.00040 -0.00109 1.95011 A50 2.09601 0.00046 0.00041 0.00163 0.00204 2.09805 A51 2.23598 -0.00016 0.00023 -0.00122 -0.00099 2.23499 A52 1.99420 0.00029 0.00172 -0.00130 0.00040 1.99461 A53 2.10186 -0.00040 -0.00250 0.00165 -0.00085 2.10102 A54 2.18702 0.00011 0.00081 -0.00031 0.00050 2.18751 A55 2.11996 0.00047 0.00050 0.00124 0.00174 2.12170 A56 2.08120 -0.00019 0.00032 -0.00102 -0.00070 2.08050 A57 2.08202 -0.00028 -0.00082 -0.00023 -0.00104 2.08098 A58 2.10402 0.00019 0.00053 0.00015 0.00068 2.10471 A59 2.11043 -0.00022 -0.00091 -0.00010 -0.00101 2.10942 A60 2.06872 0.00003 0.00037 -0.00005 0.00032 2.06904 A61 2.08804 0.00027 0.00050 0.00039 0.00089 2.08892 A62 2.09796 0.00011 0.00035 0.00054 0.00089 2.09885 A63 2.09719 -0.00039 -0.00085 -0.00093 -0.00178 2.09541 A64 2.09974 -0.00056 -0.00114 -0.00082 -0.00195 2.09778 A65 2.09160 0.00010 0.00026 0.00023 0.00050 2.09210 A66 2.09185 0.00046 0.00087 0.00058 0.00146 2.09330 A67 2.08652 0.00040 0.00078 0.00069 0.00147 2.08799 A68 2.09686 -0.00042 -0.00090 -0.00099 -0.00189 2.09497 A69 2.09981 0.00003 0.00012 0.00030 0.00042 2.10022 A70 2.10603 -0.00003 0.00014 -0.00019 -0.00005 2.10598 A71 2.08176 -0.00029 -0.00110 -0.00040 -0.00150 2.08026 A72 2.09539 0.00032 0.00096 0.00060 0.00155 2.09694 A73 3.13549 0.00058 0.00314 0.01642 0.01956 3.15505 A74 3.14079 0.00004 0.00025 0.00099 0.00124 3.14203 D1 0.00351 -0.00041 -0.00480 -0.00814 -0.01294 -0.00943 D2 3.08407 -0.00027 -0.00370 -0.00370 -0.00740 3.07667 D3 -0.00994 0.00045 0.00514 0.00872 0.01388 0.00394 D4 3.13367 0.00008 -0.00034 0.00312 0.00278 3.13645 D5 -2.91577 0.00067 0.00166 0.01502 0.01669 -2.89907 D6 -0.81300 0.00024 -0.00256 0.01516 0.01260 -0.80039 D7 1.27124 0.00018 -0.00421 0.01565 0.01143 1.28266 D8 0.00628 -0.00031 -0.00189 -0.00499 -0.00688 -0.00060 D9 3.13619 0.00001 -0.00032 0.00127 0.00096 3.13715 D10 -0.00531 0.00010 0.00037 0.00149 0.00185 -0.00345 D11 3.14090 0.00003 -0.00035 0.00019 -0.00015 3.14075 D12 0.00085 -0.00027 -0.00214 -0.00487 -0.00701 -0.00616 D13 -3.11382 -0.00019 0.00057 -0.00416 -0.00358 -3.11740 D14 -0.00452 0.00037 0.00253 0.00620 0.00873 0.00421 D15 -3.13465 0.00006 0.00099 0.00005 0.00104 -3.13361 D16 0.00302 0.00011 0.00115 0.00219 0.00334 0.00636 D17 3.14023 0.00018 0.00182 0.00342 0.00524 -3.13771 D18 3.11499 -0.00001 -0.00192 0.00142 -0.00050 3.11448 D19 -0.03098 0.00006 -0.00125 0.00264 0.00140 -0.02959 D20 1.79055 -0.00037 -0.00150 -0.00757 -0.00907 1.78148 D21 -0.33176 0.00014 -0.00019 -0.00271 -0.00289 -0.33465 D22 -2.40476 -0.00020 -0.00074 -0.00448 -0.00522 -2.40998 D23 -1.31851 -0.00023 0.00189 -0.00673 -0.00484 -1.32335 D24 2.84237 0.00028 0.00320 -0.00186 0.00133 2.84371 D25 0.76937 -0.00006 0.00265 -0.00364 -0.00099 0.76838 D26 0.00430 0.00025 0.00302 0.00515 0.00816 0.01246 D27 -3.07881 0.00002 0.00194 0.00074 0.00268 -3.07612 D28 -0.01217 0.00009 0.00097 0.00162 0.00258 -0.00958 D29 -3.13917 -0.00005 -0.00114 -0.00108 -0.00223 -3.14139 D30 1.13345 -0.00023 0.00179 0.00879 0.01057 1.14402 D31 -0.98208 -0.00009 0.00523 0.00612 0.01136 -0.97073 D32 -3.03877 0.00126 0.00696 0.01481 0.02176 -3.01701 D33 -3.05351 -0.00060 0.00086 0.00401 0.00487 -3.04864 D34 1.11414 -0.00046 0.00430 0.00135 0.00565 1.11980 D35 -0.94254 0.00089 0.00603 0.01004 0.01606 -0.92649 D36 -0.96508 -0.00068 -0.00069 0.00569 0.00500 -0.96008 D37 -3.08061 -0.00054 0.00275 0.00302 0.00578 -3.07483 D38 1.14589 0.00081 0.00448 0.01171 0.01618 1.16207 D39 -0.04809 0.00023 0.01438 0.00394 0.01831 -0.02978 D40 3.14142 0.00031 0.01926 0.00460 0.02386 -3.11791 D41 1.99309 0.00035 0.01232 0.00778 0.02009 2.01318 D42 -1.10058 0.00043 0.01720 0.00844 0.02564 -1.07494 D43 -2.18846 -0.00077 0.01367 -0.00142 0.01224 -2.17622 D44 1.00105 -0.00069 0.01854 -0.00076 0.01779 1.01884 D45 0.10504 0.00049 0.00637 0.00594 0.01232 0.11736 D46 -3.03778 0.00054 0.00749 0.00848 0.01597 -3.02181 D47 -1.93206 -0.00056 0.00159 0.00120 0.00280 -1.92926 D48 1.20830 -0.00051 0.00271 0.00374 0.00645 1.21476 D49 2.24647 0.00068 0.00438 0.00885 0.01323 2.25970 D50 -0.89636 0.00073 0.00550 0.01139 0.01689 -0.87947 D51 -3.11578 0.00016 0.00158 0.00274 0.00434 -3.11143 D52 -0.01741 -0.00012 -0.00489 0.00095 -0.00392 -0.02134 D53 -0.01976 -0.00007 -0.00341 0.00202 -0.00132 -0.02109 D54 3.07860 -0.00036 -0.00987 0.00024 -0.00959 3.06901 D55 0.06685 -0.00043 -0.00106 -0.00958 -0.01061 0.05624 D56 -3.12302 0.00008 0.00013 -0.00246 -0.00231 -3.12533 D57 -3.02745 -0.00041 0.00380 -0.00911 -0.00530 -3.03274 D58 0.06587 0.00010 0.00499 -0.00199 0.00301 0.06888 D59 3.13734 -0.00000 -0.00151 0.00421 0.00272 3.14006 D60 -0.05419 0.00001 -0.00141 0.00142 0.00005 -0.05414 D61 0.03744 0.00026 0.00475 0.00585 0.01062 0.04806 D62 3.12910 0.00027 0.00486 0.00306 0.00795 3.13706 D63 -3.10739 -0.00001 0.00375 -0.00693 -0.00316 -3.11054 D64 0.08323 0.00001 0.00681 -0.00780 -0.00098 0.08225 D65 0.08496 -0.00005 0.00362 -0.00415 -0.00052 0.08443 D66 -3.00762 -0.00002 0.00668 -0.00502 0.00165 -3.00596 D67 -0.03919 0.00006 -0.00182 0.00393 0.00210 -0.03708 D68 3.05098 0.00004 -0.00500 0.00483 -0.00017 3.05081 D69 3.05679 0.00028 -0.00134 0.00602 0.00472 3.06152 D70 -0.03589 -0.00009 -0.00242 -0.00098 -0.00341 -0.03929 D71 0.08032 0.00003 -0.00030 0.00064 0.00034 0.08067 D72 -3.12742 0.00019 0.00092 0.00538 0.00631 -3.12111 D73 -3.06006 -0.00002 -0.00139 -0.00186 -0.00325 -3.06331 D74 0.01538 0.00014 -0.00017 0.00288 0.00271 0.01809 D75 0.01494 -0.00042 -0.00471 -0.00798 -0.01269 0.00225 D76 3.14111 -0.00027 -0.00251 -0.00510 -0.00761 3.13350 D77 -3.12888 -0.00001 0.00131 -0.00181 -0.00049 -3.12937 D78 -0.00270 0.00014 0.00352 0.00107 0.00458 0.00188 D79 -3.05922 0.00007 0.00363 -0.00148 0.00215 -3.05707 D80 0.08196 0.00006 0.00352 -0.00182 0.00171 0.08367 D81 0.09868 -0.00009 0.00127 -0.00450 -0.00323 0.09545 D82 -3.04333 -0.00010 0.00117 -0.00484 -0.00367 -3.04700 D83 -3.13969 0.00001 0.00033 -0.00004 0.00029 -3.13941 D84 0.00810 0.00002 0.00080 -0.00008 0.00072 0.00882 D85 0.00232 0.00002 0.00043 0.00030 0.00073 0.00304 D86 -3.13307 0.00003 0.00090 0.00026 0.00116 -3.13191 D87 3.14001 -0.00001 -0.00024 -0.00013 -0.00037 3.13963 D88 0.00004 -0.00001 -0.00048 0.00013 -0.00035 -0.00030 D89 -0.00199 -0.00002 -0.00034 -0.00047 -0.00080 -0.00279 D90 3.14123 -0.00002 -0.00057 -0.00020 -0.00078 3.14045 D91 -0.00105 -0.00000 -0.00018 0.00011 -0.00007 -0.00112 D92 -3.14064 -0.00000 0.00005 0.00001 0.00005 -3.14059 D93 3.13449 -0.00002 -0.00064 0.00014 -0.00050 3.13399 D94 -0.00510 -0.00001 -0.00042 0.00004 -0.00037 -0.00548 D95 -0.00057 -0.00002 -0.00017 -0.00035 -0.00052 -0.00109 D96 -3.14148 -0.00001 -0.00006 -0.00023 -0.00029 3.14141 D97 3.13903 -0.00002 -0.00039 -0.00025 -0.00064 3.13838 D98 -0.00189 -0.00001 -0.00029 -0.00013 -0.00041 -0.00230 D99 0.00089 0.00002 0.00026 0.00019 0.00045 0.00134 D100 -3.14158 0.00001 0.00020 0.00019 0.00039 -3.14119 D101 -3.14138 0.00001 0.00015 0.00006 0.00022 -3.14117 D102 -0.00067 0.00001 0.00009 0.00007 0.00016 -0.00051 D103 0.00041 0.00000 -0.00001 0.00023 0.00022 0.00062 D104 3.14036 0.00000 0.00023 -0.00004 0.00019 3.14055 D105 -3.14031 0.00001 0.00006 0.00022 0.00028 -3.14003 D106 -0.00036 0.00001 0.00030 -0.00005 0.00025 -0.00011 Item Value Threshold Converged? Maximum Force 0.004601 0.000002 NO RMS Force 0.000774 0.000001 NO Maximum Displacement 0.147416 0.000006 NO RMS Displacement 0.033934 0.000004 NO Predicted change in Energy=-2.188028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183964 5.344704 7.729212 2 9 0 -0.351952 7.446686 1.437741 3 9 0 2.962495 10.154194 4.800374 4 8 0 2.693495 5.920931 5.025531 5 1 0 1.746487 5.732246 4.979294 6 7 0 5.190496 6.083297 1.641841 7 7 0 4.923090 8.144766 2.540634 8 7 0 4.743887 7.188208 3.479150 9 7 0 1.865486 7.718831 8.746367 10 7 0 -0.082480 9.167305 15.951466 11 6 0 5.190639 7.430691 1.461917 12 6 0 4.901898 5.970581 2.926403 13 6 0 4.395485 7.531907 4.836212 14 6 0 2.888898 7.309835 5.128448 15 6 0 2.006076 8.104277 4.107290 16 6 0 1.183246 7.409243 3.214974 17 6 0 0.436512 8.129463 2.294205 18 6 0 0.434450 9.525299 2.275178 19 6 0 1.276862 10.212581 3.134947 20 6 0 2.053272 9.495741 4.007717 21 6 0 2.537038 7.830200 6.466203 22 6 0 2.185735 7.110608 7.592548 23 6 0 1.763965 5.496403 9.351438 24 6 0 1.635266 6.844172 9.732229 25 6 0 1.269298 7.317368 11.076228 26 6 0 1.120434 6.430101 12.151296 27 6 0 0.772381 6.897880 13.409218 28 6 0 0.568965 8.270242 13.607619 29 6 0 0.717841 9.167014 12.539646 30 6 0 1.065600 8.688593 11.286839 31 6 0 0.209658 8.756921 14.903374 32 1 0 5.396932 7.901204 0.509966 33 1 0 4.800378 5.055653 3.491461 34 1 0 1.143172 6.327090 3.185617 35 1 0 -0.270584 10.028676 1.613237 36 1 0 2.550163 8.907903 6.592932 37 1 0 1.618949 4.614527 9.960894 38 1 0 1.280350 5.365661 12.020227 39 1 0 0.659611 6.206895 14.237096 40 1 0 0.560183 10.228385 12.696183 41 1 0 1.181943 9.374273 10.455218 42 1 0 4.655603 8.577221 4.987372 43 1 0 4.969814 6.908225 5.525257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.101535 0.000000 3 F 5.684663 5.442744 0.000000 4 O 2.810969 4.947213 4.247773 0.000000 5 H 2.811339 4.459299 4.589588 0.966729 0.000000 6 N 6.829410 5.711324 5.613601 4.208412 4.808640 7 N 6.501115 5.434129 3.603909 4.011390 4.675267 8 N 5.292895 5.495611 3.703521 2.863807 3.654403 9 N 2.602405 7.642455 4.765006 4.214578 4.260461 10 N 9.346363 14.617844 11.601408 11.731199 11.641878 11 C 7.257439 5.542667 4.850504 4.605914 5.207574 12 C 5.553905 5.656672 4.977516 3.047269 3.771973 13 C 4.247839 5.839094 2.988500 2.351139 3.205689 14 C 3.335063 4.913569 2.864163 1.406353 1.953494 15 C 4.556885 3.622046 2.365853 2.466316 2.540533 16 C 5.063803 2.348785 3.635104 2.788197 2.498477 17 C 6.351990 1.349589 4.094021 4.175133 3.830456 18 C 7.091167 2.374944 3.628103 5.065491 4.839518 19 C 6.754727 3.630939 2.370319 4.898920 4.867810 20 C 5.576532 4.072899 1.374246 3.771617 3.898971 21 C 2.810257 5.811951 2.890839 2.396941 2.690220 22 C 1.771185 6.665917 4.202739 2.874496 2.986958 23 C 1.682567 8.420648 6.621456 4.444966 4.378536 24 C 2.561553 8.550473 6.086130 4.911744 4.882535 25 C 3.991307 9.774743 7.092308 6.370973 6.317668 26 C 4.675897 10.861934 8.443821 7.315073 7.233019 27 C 6.055361 12.036676 9.461098 8.656288 8.565700 28 C 6.761853 12.232426 9.319111 9.147957 9.070611 29 C 6.316633 11.285224 8.118456 8.420344 8.367477 30 C 5.008896 10.027787 6.915231 7.036616 6.999194 31 C 8.185946 13.540878 10.564141 10.572798 10.487987 32 H 8.305201 5.840978 5.423103 5.623200 6.164821 33 H 4.988758 6.039976 5.575499 2.746094 3.463766 34 H 4.763673 2.558117 4.534766 2.440031 1.983710 35 H 8.085143 2.589226 4.541629 6.107625 5.818782 36 H 3.757874 6.093720 2.221829 3.376283 3.651646 37 H 2.415121 9.195092 7.689213 5.217198 5.107045 38 H 4.385176 10.907983 8.825301 7.157589 7.065863 39 H 6.739405 12.898985 10.485045 9.437764 9.333461 40 H 7.152469 11.632814 8.253509 9.052297 9.009604 41 H 4.967150 9.347904 5.979623 6.609982 6.600668 42 H 4.906715 6.241282 2.321299 3.302605 4.069018 43 H 3.881105 6.731933 3.884727 2.531028 3.474311 6 7 8 9 10 6 N 0.000000 7 N 2.264727 0.000000 8 N 2.189975 1.352010 0.000000 9 N 8.012799 6.931196 6.025805 0.000000 10 N 15.558943 14.351018 13.519219 7.603032 0.000000 11 C 1.359353 1.321028 2.080292 8.012669 15.516721 12 C 1.321398 2.208245 1.346518 6.793243 14.307876 13 C 3.596459 2.433853 1.442612 4.661024 12.094443 14 C 4.354098 3.395854 2.485148 3.782061 11.376159 15 C 4.505921 3.311348 2.954548 4.657185 12.073798 16 C 4.504546 3.870680 3.577263 5.581900 12.919407 17 C 5.216583 4.493367 4.565472 6.621253 13.706468 18 C 5.904952 4.703640 5.048048 6.869314 13.690735 19 C 5.881911 4.233680 4.613629 6.168736 12.930722 20 C 5.204259 3.494757 3.583783 5.064333 12.137645 21 C 5.776415 4.604594 3.768928 2.379608 9.930757 22 C 6.744988 5.838187 4.844606 1.343054 8.902039 23 C 8.457154 7.961216 6.798964 2.305560 7.774654 24 C 8.869778 8.013761 6.991629 1.337892 6.857587 25 C 10.291082 9.321542 8.354941 2.438209 5.386791 26 C 11.275385 10.476883 9.429223 3.716109 4.835346 27 C 12.595810 11.700822 10.698757 4.859117 3.513417 28 C 13.012344 11.893372 11.008481 5.061303 2.592821 29 C 12.176868 10.895382 10.110258 4.219395 3.504429 30 C 10.808714 9.574553 8.760191 2.834476 4.827629 31 C 14.416145 13.244943 12.390842 6.459731 1.162866 32 H 2.151405 2.099395 3.122641 8.963407 16.433711 33 H 2.151590 3.234462 2.133338 6.581804 13.999989 34 H 4.338607 4.243552 3.713870 5.777597 13.135294 35 H 6.737227 5.602092 6.057624 7.796135 14.365310 36 H 6.281962 4.757549 4.179163 2.553421 9.725238 37 H 9.171689 8.856647 7.642125 3.342539 7.714246 38 H 11.113736 10.528802 9.395092 4.074059 5.635995 39 H 13.385986 12.599199 11.548925 5.821356 3.500541 40 H 12.681483 11.247738 10.568810 4.858263 3.483644 41 H 10.226173 8.840164 8.132148 2.475458 5.643611 42 H 4.206940 2.499019 2.052288 4.759372 11.958636 43 H 3.976194 3.230974 2.077495 4.546370 11.804022 11 12 13 14 15 11 C 0.000000 12 C 2.088064 0.000000 13 C 3.468195 2.518246 0.000000 14 C 4.330827 3.270286 1.550652 0.000000 15 C 4.194420 3.785886 2.562851 1.566294 0.000000 16 C 4.374113 3.997674 3.600269 2.565252 1.398696 17 C 4.876752 5.000012 4.742609 3.836525 2.398217 18 C 5.260238 5.746146 5.120771 4.367350 2.801061 19 C 5.084839 5.583810 4.450407 3.872808 2.433547 20 C 4.537466 4.659470 3.166860 2.594705 1.395820 21 C 5.678387 4.645528 2.489915 1.477895 2.433415 22 C 6.834949 5.518162 3.557791 2.570198 3.628592 23 C 8.816354 7.166069 5.608516 4.731560 5.861801 24 C 9.021238 7.599560 5.662400 4.794083 5.776271 25 C 10.383868 9.023816 6.982612 6.164353 7.051819 26 C 11.481749 9.980445 8.090141 7.295326 8.263973 27 C 12.749231 11.304964 9.328736 8.556898 9.460616 28 C 13.022395 11.753770 9.598176 8.843122 9.609843 29 C 12.072150 10.960746 8.691464 7.942825 8.596138 30 C 10.729741 9.591749 7.350962 6.568955 7.264423 31 C 14.395895 13.161635 10.971306 10.238240 10.963963 32 H 1.081735 3.132336 4.455971 5.288698 4.947715 33 H 3.148357 1.080134 2.846775 3.378582 4.181086 34 H 4.535533 3.784483 3.841040 2.790688 2.180018 35 H 6.049577 6.704260 6.196258 5.452626 3.886746 36 H 5.956641 5.253755 2.895624 2.193918 2.668381 37 H 9.639521 7.880400 6.517870 5.677147 6.825900 38 H 11.446948 9.807098 8.124455 7.339200 8.404836 39 H 13.610036 12.082409 10.202403 9.442122 10.393555 40 H 12.469039 11.507736 9.152032 8.438688 8.965017 41 H 10.036264 9.061249 6.730111 5.962388 6.525969 42 H 3.745614 3.332090 1.087746 2.178856 2.831645 43 H 4.102739 2.763662 1.092528 2.156144 3.496415 16 17 18 19 20 16 C 0.000000 17 C 1.387135 0.000000 18 C 2.433434 1.395967 0.000000 19 C 2.806042 2.398420 1.386080 0.000000 20 C 2.395592 2.723371 2.371318 1.370547 0.000000 21 C 3.546893 4.680528 4.985873 4.284980 3.008689 22 C 4.500814 5.671886 6.096897 5.506224 4.307832 23 C 6.453866 7.648509 8.250641 7.818208 6.680850 24 C 6.557305 7.642852 8.014862 7.416115 6.322624 25 C 7.862262 8.858722 9.112102 8.452589 7.437994 26 C 8.990023 10.025858 10.372489 9.778864 8.751354 27 C 10.215327 11.188080 11.444840 10.807516 9.837569 28 C 10.446326 11.315065 11.402521 10.674767 9.790971 29 C 9.500309 10.301686 10.274628 9.479139 8.642063 30 C 8.173468 9.031935 9.072401 8.295813 7.390033 31 C 11.806049 12.626809 12.653547 11.906038 11.075202 32 H 5.031326 5.276493 5.511795 5.404439 5.094789 33 H 4.324289 5.470380 6.365407 6.255891 5.246665 34 H 1.083293 2.131322 3.399960 3.888121 3.397717 35 H 3.397147 2.137922 1.090242 2.178075 3.379032 36 H 3.940183 4.853096 4.847723 3.909110 2.697367 37 H 7.314897 8.516517 9.197225 8.834523 7.710720 38 H 9.039809 10.146240 10.629399 10.121307 9.047391 39 H 11.099865 12.098706 12.415715 11.818808 10.835081 40 H 9.911059 10.612348 10.445453 9.588071 8.846215 41 H 7.502165 8.288990 8.215510 7.368727 6.507244 42 H 4.069746 5.025372 5.106171 4.185902 2.928401 43 H 4.463914 5.699294 6.162923 5.501840 4.183824 21 22 23 24 25 21 C 0.000000 22 C 1.381984 0.000000 23 C 3.790625 2.424302 0.000000 24 C 3.528791 2.225362 1.406430 0.000000 25 C 4.808585 3.608134 2.556464 1.471115 0.000000 26 C 6.023896 4.730765 3.020782 2.507666 1.401846 27 C 7.224174 5.989697 4.406013 3.777261 2.421929 28 C 7.420698 6.335596 5.218935 4.264894 2.793989 29 C 6.479449 5.554935 4.973171 3.757507 2.422167 30 C 5.112778 4.170434 3.797837 2.478552 1.402180 31 C 8.801213 7.750058 6.623506 5.694884 4.224003 32 H 6.607631 7.816636 9.856630 10.015866 11.358878 33 H 4.655095 5.279973 6.614635 7.222459 8.666750 34 H 3.868391 4.595855 6.252422 6.585413 7.953508 35 H 6.022235 7.092304 9.195686 8.927002 9.963464 36 H 1.085208 2.088615 4.457107 3.866679 4.926496 37 H 4.836973 3.487224 1.081745 2.241400 2.944754 38 H 6.204869 4.844472 2.715403 2.747162 2.168045 39 H 8.157611 6.877192 5.059056 4.653155 3.405283 40 H 6.962176 6.197584 5.918451 4.625335 3.406042 41 H 4.486946 3.785057 4.073691 2.670136 2.150383 42 H 2.689479 3.877905 6.074379 5.885538 7.080145 43 H 2.766553 3.473579 5.187521 5.368605 6.683898 26 27 28 29 30 26 C 0.000000 27 C 1.386480 0.000000 28 C 2.410625 1.401470 0.000000 29 C 2.793490 2.430658 1.402473 0.000000 30 C 2.418900 2.792333 2.409914 1.385406 0.000000 31 C 3.717194 2.450549 1.430013 2.452271 3.717073 32 H 12.488920 13.739863 13.964024 12.969556 11.641366 33 H 9.509145 10.861881 11.426945 10.744303 9.376285 34 H 8.966299 10.246234 10.617141 9.784883 8.438750 35 H 11.222092 12.248870 12.151630 11.004810 9.856966 36 H 6.251323 7.325467 7.316939 6.227998 4.927960 37 H 2.888371 4.221530 5.269281 5.309152 4.319993 38 H 1.084337 2.129559 3.385627 3.877693 3.409671 39 H 2.147729 1.084232 2.159133 3.412774 3.876553 40 H 3.877853 3.412581 2.159888 1.084374 2.147710 41 H 3.398325 3.876388 3.395918 2.145505 1.084107 42 H 8.272203 9.424812 9.544815 8.537603 7.251469 43 H 7.677937 8.931707 9.303071 8.507824 7.183900 31 32 33 34 35 31 C 0.000000 32 H 15.323519 0.000000 33 H 12.845460 4.164414 0.000000 34 H 12.003389 5.266063 3.883973 0.000000 35 H 13.359480 6.153380 7.346655 4.262960 0.000000 36 H 8.635057 6.791171 5.433453 4.500002 5.831818 37 H 6.601033 10.695581 7.222856 7.004543 10.127523 38 H 4.578161 12.484444 9.231823 8.887829 11.508890 39 H 2.673764 14.620088 11.573244 11.062706 13.222446 40 H 2.675774 13.315923 11.378195 10.296157 11.115833 41 H 4.594840 10.901564 8.957536 7.882508 8.984358 42 H 10.868569 4.588435 3.828857 4.543851 6.144821 43 H 10.678288 5.130456 2.756275 4.522701 7.245888 36 37 38 39 40 36 H 0.000000 37 H 5.535649 0.000000 38 H 6.604199 2.218041 0.000000 39 H 8.324835 4.662818 2.451020 0.000000 40 H 6.553882 6.333893 4.962020 4.307746 0.000000 41 H 4.123928 4.805260 4.304407 4.960617 2.477502 42 H 2.668341 7.046995 8.436083 10.351028 8.883950 43 H 3.315622 6.013670 7.627338 9.745042 9.049337 41 42 43 41 H 0.000000 42 H 6.526786 0.000000 43 H 6.688338 1.781459 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144864 0.0583268 0.0551539 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9892541875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= -0.018481 0.003822 0.002139 Rot= 1.000000 -0.000005 0.000134 0.000839 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37488675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1780 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1965. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2851 2605. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.01004 SCF Done: E(RAPF) = -1753.54716373 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000351951 -0.000567933 -0.000889842 2 9 0.000423900 0.000435239 0.000383068 3 9 -0.000116696 -0.000124232 0.000474257 4 8 0.000296431 -0.000807256 0.000599520 5 1 -0.000271085 0.000064457 0.000067162 6 7 0.000077331 0.000523543 0.000745993 7 7 0.000557138 -0.000675830 -0.000277806 8 7 -0.000484656 -0.000122298 0.001339577 9 7 0.000097256 0.000005083 0.000244401 10 7 0.000039069 -0.000556511 0.000016511 11 6 -0.000318893 0.000464246 -0.001088175 12 6 0.000118223 -0.000295131 -0.000312279 13 6 0.000229775 0.000047393 -0.000486282 14 6 0.000439751 0.001230555 -0.000998871 15 6 -0.000128141 -0.000842474 0.000264827 16 6 -0.000123088 0.000153733 0.000283270 17 6 -0.000415653 -0.000579205 -0.000135258 18 6 0.000092434 0.000746954 0.000048617 19 6 -0.000044773 -0.001162947 -0.000097486 20 6 -0.000038938 0.000766742 -0.000318955 21 6 -0.000387342 0.000037396 0.000587662 22 6 -0.000304404 0.000526083 0.000142949 23 6 -0.000250072 0.000233028 0.000357170 24 6 0.000219685 -0.000047546 -0.000604816 25 6 0.000088143 -0.000282226 -0.000036493 26 6 -0.000103127 0.000198885 0.000207913 27 6 0.000129702 -0.000116900 -0.000525358 28 6 -0.000066137 -0.000370718 0.000428745 29 6 0.000071686 -0.000208099 -0.000225069 30 6 -0.000114316 0.000350598 0.000305884 31 6 -0.000022451 0.001097221 -0.000235664 32 1 0.000052540 0.000039929 -0.000096634 33 1 -0.000040740 -0.000079974 0.000065118 34 1 0.000056360 -0.000075147 -0.000307526 35 1 0.000054364 0.000042910 0.000013496 36 1 0.000023393 0.000122715 -0.000058375 37 1 -0.000040456 0.000056073 0.000050642 38 1 0.000025481 -0.000104758 -0.000042375 39 1 -0.000008608 -0.000025108 0.000063304 40 1 -0.000019705 0.000082093 0.000056606 41 1 0.000030622 -0.000044400 -0.000036717 42 1 -0.000065073 -0.000010096 0.000003759 43 1 -0.000110882 -0.000126089 0.000023529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339577 RMS 0.000396052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150561 RMS 0.000272546 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= -1.95D-04 DEPred=-2.19D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 4.2426D-01 2.7058D-01 Trust test= 8.90D-01 RLast= 9.02D-02 DXMaxT set to 2.71D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00812 0.01123 0.01131 0.01173 Eigenvalues --- 0.01400 0.01438 0.01545 0.01567 0.01688 Eigenvalues --- 0.01703 0.01785 0.01818 0.01912 0.02022 Eigenvalues --- 0.02042 0.02067 0.02067 0.02106 0.02129 Eigenvalues --- 0.02137 0.02158 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02206 0.02206 0.02250 0.02281 Eigenvalues --- 0.02309 0.02360 0.02444 0.02490 0.02511 Eigenvalues --- 0.02596 0.03453 0.04501 0.05482 0.06701 Eigenvalues --- 0.07284 0.08170 0.09423 0.11824 0.12843 Eigenvalues --- 0.15974 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16064 Eigenvalues --- 0.16181 0.17031 0.19267 0.22000 0.22043 Eigenvalues --- 0.22932 0.23033 0.23474 0.23586 0.23738 Eigenvalues --- 0.23833 0.23951 0.24608 0.24945 0.24972 Eigenvalues --- 0.24982 0.24996 0.24999 0.24999 0.25655 Eigenvalues --- 0.26821 0.27483 0.27997 0.28623 0.34326 Eigenvalues --- 0.34372 0.34464 0.34948 0.34977 0.35294 Eigenvalues --- 0.35339 0.35368 0.35371 0.35443 0.35519 Eigenvalues --- 0.35532 0.35777 0.35794 0.35880 0.36739 Eigenvalues --- 0.39713 0.40979 0.41581 0.42350 0.42512 Eigenvalues --- 0.43558 0.44050 0.44467 0.45352 0.45611 Eigenvalues --- 0.46153 0.46595 0.46643 0.46689 0.48149 Eigenvalues --- 0.48525 0.49251 0.51469 0.51808 0.52200 Eigenvalues --- 0.53383 0.53818 0.54194 0.55638 0.56978 Eigenvalues --- 0.59305 0.62938 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.05026320D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84142 0.15858 Iteration 1 RMS(Cart)= 0.01185765 RMS(Int)= 0.00014142 Iteration 2 RMS(Cart)= 0.00015204 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34705 0.00031 -0.00044 0.00189 0.00145 3.34850 R2 3.17959 0.00039 -0.00048 0.00170 0.00122 3.18081 R3 2.55035 -0.00071 0.00024 -0.00128 -0.00105 2.54931 R4 2.59695 0.00014 -0.00012 0.00117 0.00105 2.59800 R5 1.82685 0.00025 -0.00032 0.00122 0.00090 1.82775 R6 2.65762 0.00068 -0.00020 0.00142 0.00122 2.65884 R7 2.56881 -0.00006 0.00009 -0.00036 -0.00026 2.56854 R8 2.49708 0.00004 0.00011 -0.00017 -0.00006 2.49702 R9 2.55493 0.00053 -0.00010 0.00097 0.00087 2.55579 R10 2.49638 -0.00005 0.00000 -0.00003 -0.00002 2.49636 R11 2.54455 0.00012 -0.00016 0.00053 0.00037 2.54492 R12 2.72614 -0.00033 0.00018 -0.00103 -0.00085 2.72529 R13 2.53800 -0.00031 -0.00008 0.00002 -0.00006 2.53794 R14 2.52825 -0.00047 0.00009 -0.00112 -0.00104 2.52721 R15 2.19750 -0.00019 0.00007 -0.00028 -0.00022 2.19728 R16 2.04418 0.00011 -0.00007 0.00041 0.00034 2.04453 R17 2.04116 0.00011 -0.00008 0.00041 0.00033 2.04149 R18 2.93031 0.00001 0.00016 -0.00033 -0.00017 2.93014 R19 2.05554 -0.00002 -0.00020 0.00058 0.00038 2.05593 R20 2.06458 0.00003 -0.00018 0.00053 0.00035 2.06493 R21 2.95987 -0.00059 0.00131 -0.00502 -0.00372 2.95615 R22 2.79282 0.00002 -0.00043 0.00159 0.00115 2.79397 R23 2.64315 0.00003 -0.00012 0.00041 0.00028 2.64344 R24 2.63772 0.00002 0.00070 -0.00157 -0.00087 2.63685 R25 2.62131 0.00009 -0.00011 0.00045 0.00034 2.62165 R26 2.04713 0.00008 -0.00004 0.00031 0.00027 2.04740 R27 2.63799 0.00022 0.00016 -0.00030 -0.00014 2.63785 R28 2.61931 -0.00062 0.00012 -0.00075 -0.00063 2.61868 R29 2.06026 -0.00002 -0.00001 0.00004 0.00003 2.06029 R30 2.58996 -0.00056 0.00002 -0.00056 -0.00054 2.58942 R31 2.61157 -0.00074 -0.00015 -0.00088 -0.00103 2.61054 R32 2.05074 0.00012 -0.00011 0.00027 0.00016 2.05091 R33 2.65777 -0.00010 0.00010 -0.00005 0.00006 2.65782 R34 2.04420 -0.00001 -0.00004 0.00010 0.00006 2.04426 R35 2.78000 -0.00003 0.00005 -0.00021 -0.00016 2.77984 R36 2.64911 -0.00011 0.00009 -0.00043 -0.00033 2.64877 R37 2.64974 0.00023 0.00010 0.00009 0.00019 2.64992 R38 2.62007 -0.00023 -0.00004 -0.00021 -0.00025 2.61982 R39 2.04910 0.00011 -0.00012 0.00053 0.00041 2.04951 R40 2.64839 0.00017 0.00010 -0.00002 0.00008 2.64847 R41 2.04890 0.00007 -0.00008 0.00034 0.00026 2.04916 R42 2.65029 -0.00004 0.00008 -0.00026 -0.00018 2.65011 R43 2.70233 -0.00002 -0.00012 0.00032 0.00019 2.70253 R44 2.61804 -0.00021 -0.00009 -0.00007 -0.00016 2.61788 R45 2.04917 0.00009 -0.00007 0.00036 0.00029 2.04946 R46 2.04866 0.00000 -0.00007 0.00020 0.00013 2.04879 A1 1.55555 -0.00055 -0.00015 -0.00086 -0.00100 1.55454 A2 1.90961 -0.00022 0.00077 -0.00297 -0.00220 1.90741 A3 1.78569 0.00070 -0.00032 0.00285 0.00253 1.78822 A4 1.78364 0.00071 -0.00036 0.00319 0.00283 1.78647 A5 1.91694 -0.00049 0.00028 -0.00197 -0.00170 1.91525 A6 2.11349 0.00022 0.00009 0.00035 0.00044 2.11393 A7 2.25227 0.00028 -0.00035 0.00162 0.00127 2.25354 A8 1.95845 -0.00037 -0.00040 -0.00013 -0.00053 1.95792 A9 2.01273 -0.00079 0.00037 -0.00354 -0.00317 2.00956 A10 2.15033 0.00039 -0.00016 0.00165 0.00149 2.15182 A11 2.12012 0.00041 -0.00022 0.00187 0.00165 2.12177 A12 1.92575 -0.00013 0.00003 -0.00051 -0.00048 1.92527 A13 2.21597 0.00008 0.00012 -0.00002 0.00010 2.21606 A14 2.14146 0.00004 -0.00015 0.00053 0.00038 2.14185 A15 1.95823 0.00001 -0.00020 0.00051 0.00031 1.95854 A16 1.87751 0.00008 0.00048 -0.00017 0.00031 1.87782 A17 1.90744 -0.00003 -0.00057 0.00082 0.00025 1.90769 A18 1.92173 0.00000 0.00063 -0.00143 -0.00081 1.92093 A19 1.88613 -0.00013 -0.00009 -0.00099 -0.00107 1.88506 A20 1.91265 0.00006 -0.00027 0.00133 0.00106 1.91371 A21 1.83655 -0.00024 -0.00071 0.00156 0.00085 1.83740 A22 1.95508 0.00038 0.00007 0.00088 0.00094 1.95602 A23 1.96156 -0.00029 -0.00123 -0.00100 -0.00223 1.95933 A24 1.93062 0.00025 0.00087 -0.00032 0.00056 1.93118 A25 1.92995 0.00036 0.00024 0.00061 0.00086 1.93081 A26 1.85184 -0.00043 0.00077 -0.00170 -0.00092 1.85092 A27 2.08916 0.00097 -0.00120 0.00441 0.00321 2.09238 A28 2.13303 -0.00098 0.00158 -0.00513 -0.00355 2.12948 A29 2.05980 0.00001 -0.00034 0.00060 0.00027 2.06006 A30 2.07391 -0.00019 0.00023 -0.00102 -0.00080 2.07311 A31 2.13583 0.00029 -0.00027 0.00143 0.00116 2.13699 A32 2.07232 -0.00010 0.00010 -0.00069 -0.00060 2.07172 A33 2.06358 0.00007 -0.00019 0.00058 0.00039 2.06396 A34 2.09019 -0.00015 0.00024 -0.00115 -0.00091 2.08928 A35 2.12823 0.00008 -0.00003 0.00067 0.00064 2.12887 A36 2.07882 -0.00025 0.00018 -0.00071 -0.00053 2.07829 A37 2.06111 0.00019 -0.00012 0.00068 0.00056 2.06166 A38 2.14206 0.00007 -0.00005 0.00004 -0.00001 2.14205 A39 2.07140 0.00045 -0.00033 0.00078 0.00045 2.07185 A40 2.04752 -0.00028 0.00083 -0.00272 -0.00189 2.04563 A41 2.08461 0.00039 -0.00119 0.00311 0.00192 2.08653 A42 2.15038 -0.00010 0.00031 -0.00021 0.00010 2.15047 A43 2.23308 -0.00114 -0.00090 -0.00172 -0.00262 2.23046 A44 2.04035 0.00049 0.00066 0.00016 0.00082 2.04117 A45 2.00975 0.00065 0.00024 0.00155 0.00180 2.01155 A46 1.96599 0.00054 0.00043 0.00028 0.00072 1.96672 A47 2.19233 -0.00090 -0.00061 -0.00083 -0.00145 2.19089 A48 2.12350 0.00036 0.00013 0.00067 0.00080 2.12430 A49 1.95011 0.00008 0.00017 -0.00012 0.00006 1.95017 A50 2.09805 0.00004 -0.00032 0.00110 0.00078 2.09883 A51 2.23499 -0.00012 0.00016 -0.00100 -0.00084 2.23414 A52 1.99461 0.00030 -0.00006 0.00082 0.00076 1.99537 A53 2.10102 -0.00021 0.00013 -0.00076 -0.00062 2.10040 A54 2.18751 -0.00009 -0.00008 -0.00006 -0.00014 2.18737 A55 2.12170 0.00004 -0.00028 0.00084 0.00056 2.12226 A56 2.08050 -0.00000 0.00011 -0.00035 -0.00024 2.08026 A57 2.08098 -0.00003 0.00017 -0.00049 -0.00032 2.08066 A58 2.10471 -0.00002 -0.00011 0.00018 0.00007 2.10478 A59 2.10942 -0.00002 0.00016 -0.00047 -0.00031 2.10911 A60 2.06904 0.00004 -0.00005 0.00029 0.00024 2.06928 A61 2.08892 0.00011 -0.00014 0.00067 0.00053 2.08945 A62 2.09885 -0.00003 -0.00014 0.00030 0.00016 2.09902 A63 2.09541 -0.00007 0.00028 -0.00098 -0.00069 2.09471 A64 2.09778 -0.00011 0.00031 -0.00109 -0.00078 2.09700 A65 2.09210 0.00027 -0.00008 0.00095 0.00088 2.09297 A66 2.09330 -0.00016 -0.00023 0.00014 -0.00009 2.09321 A67 2.08799 0.00003 -0.00023 0.00070 0.00047 2.08846 A68 2.09497 -0.00006 0.00030 -0.00102 -0.00072 2.09425 A69 2.10022 0.00003 -0.00007 0.00032 0.00026 2.10048 A70 2.10598 0.00002 0.00001 0.00003 0.00004 2.10601 A71 2.08026 -0.00007 0.00024 -0.00090 -0.00066 2.07960 A72 2.09694 0.00006 -0.00025 0.00088 0.00063 2.09757 A73 3.15505 -0.00115 -0.00310 -0.03914 -0.04224 3.11281 A74 3.14203 -0.00004 -0.00020 -0.00122 -0.00142 3.14062 D1 -0.00943 0.00011 0.00205 -0.00092 0.00113 -0.00830 D2 3.07667 0.00011 0.00117 0.00151 0.00268 3.07935 D3 0.00394 -0.00010 -0.00220 0.00136 -0.00084 0.00310 D4 3.13645 -0.00004 -0.00044 -0.00040 -0.00084 3.13561 D5 -2.89907 -0.00012 -0.00265 0.00571 0.00306 -2.89601 D6 -0.80039 0.00024 -0.00200 0.00679 0.00479 -0.79561 D7 1.28266 -0.00024 -0.00181 0.00453 0.00272 1.28538 D8 -0.00060 0.00020 0.00109 0.00284 0.00393 0.00333 D9 3.13715 -0.00005 -0.00015 -0.00110 -0.00126 3.13589 D10 -0.00345 -0.00008 -0.00029 -0.00119 -0.00149 -0.00494 D11 3.14075 -0.00009 0.00002 -0.00254 -0.00252 3.13823 D12 -0.00616 0.00017 0.00111 0.00224 0.00335 -0.00281 D13 -3.11740 0.00013 0.00057 0.00235 0.00293 -3.11447 D14 0.00421 -0.00023 -0.00138 -0.00319 -0.00457 -0.00036 D15 -3.13361 0.00001 -0.00017 0.00068 0.00051 -3.13310 D16 0.00636 -0.00006 -0.00053 -0.00067 -0.00120 0.00516 D17 -3.13771 -0.00005 -0.00083 0.00061 -0.00022 -3.13794 D18 3.11448 -0.00002 0.00008 -0.00084 -0.00076 3.11373 D19 -0.02959 -0.00001 -0.00022 0.00044 0.00022 -0.02937 D20 1.78148 0.00011 0.00144 -0.00161 -0.00017 1.78131 D21 -0.33465 0.00004 0.00046 -0.00003 0.00043 -0.33422 D22 -2.40998 -0.00007 0.00083 -0.00198 -0.00116 -2.41114 D23 -1.32335 0.00008 0.00077 -0.00140 -0.00063 -1.32398 D24 2.84371 0.00001 -0.00021 0.00019 -0.00003 2.84368 D25 0.76838 -0.00010 0.00016 -0.00176 -0.00161 0.76677 D26 0.01246 -0.00008 -0.00129 0.00020 -0.00110 0.01136 D27 -3.07612 -0.00004 -0.00043 -0.00208 -0.00250 -3.07863 D28 -0.00958 0.00000 -0.00041 0.00087 0.00046 -0.00913 D29 -3.14139 0.00002 0.00035 0.00004 0.00039 -3.14100 D30 1.14402 0.00014 -0.00168 -0.00542 -0.00710 1.13692 D31 -0.97073 -0.00032 -0.00180 -0.00725 -0.00905 -0.97978 D32 -3.01701 -0.00016 -0.00345 -0.00534 -0.00879 -3.02580 D33 -3.04864 0.00025 -0.00077 -0.00628 -0.00705 -3.05569 D34 1.11980 -0.00020 -0.00090 -0.00811 -0.00900 1.11079 D35 -0.92649 -0.00005 -0.00255 -0.00619 -0.00874 -0.93522 D36 -0.96008 0.00025 -0.00079 -0.00610 -0.00689 -0.96697 D37 -3.07483 -0.00020 -0.00092 -0.00792 -0.00884 -3.08367 D38 1.16207 -0.00005 -0.00257 -0.00601 -0.00857 1.15350 D39 -0.02978 -0.00037 -0.00290 0.00154 -0.00136 -0.03115 D40 -3.11791 -0.00044 -0.00378 0.00405 0.00026 -3.11764 D41 2.01318 -0.00027 -0.00319 0.00384 0.00066 2.01384 D42 -1.07494 -0.00034 -0.00407 0.00634 0.00228 -1.07266 D43 -2.17622 0.00005 -0.00194 0.00338 0.00144 -2.17478 D44 1.01884 -0.00002 -0.00282 0.00588 0.00306 1.02191 D45 0.11736 -0.00020 -0.00195 -0.00167 -0.00363 0.11373 D46 -3.02181 -0.00017 -0.00253 0.00089 -0.00164 -3.02345 D47 -1.92926 0.00005 -0.00044 -0.00340 -0.00384 -1.93310 D48 1.21476 0.00008 -0.00102 -0.00083 -0.00186 1.21290 D49 2.25970 -0.00020 -0.00210 -0.00233 -0.00443 2.25527 D50 -0.87947 -0.00017 -0.00268 0.00023 -0.00244 -0.88191 D51 -3.11143 0.00002 -0.00069 0.00191 0.00122 -3.11021 D52 -0.02134 -0.00013 0.00062 -0.00469 -0.00407 -0.02540 D53 -0.02109 0.00005 0.00021 -0.00067 -0.00046 -0.02155 D54 3.06901 -0.00010 0.00152 -0.00727 -0.00575 3.06326 D55 0.05624 -0.00027 0.00168 -0.00758 -0.00590 0.05034 D56 -3.12533 0.00002 0.00037 -0.00221 -0.00185 -3.12718 D57 -3.03274 -0.00037 0.00084 -0.00524 -0.00440 -3.03714 D58 0.06888 -0.00007 -0.00048 0.00013 -0.00034 0.06853 D59 3.14006 -0.00008 -0.00043 -0.00058 -0.00101 3.13905 D60 -0.05414 0.00002 -0.00001 0.00162 0.00162 -0.05252 D61 0.04806 0.00005 -0.00168 0.00571 0.00403 0.05209 D62 3.13706 0.00015 -0.00126 0.00791 0.00665 -3.13948 D63 -3.11054 0.00003 0.00050 0.00022 0.00072 -3.10983 D64 0.08225 0.00005 0.00016 0.00016 0.00031 0.08256 D65 0.08443 -0.00007 0.00008 -0.00207 -0.00198 0.08245 D66 -3.00596 -0.00006 -0.00026 -0.00212 -0.00238 -3.00835 D67 -0.03708 0.00006 -0.00033 0.00148 0.00115 -0.03593 D68 3.05081 0.00004 0.00003 0.00156 0.00159 3.05240 D69 3.06152 0.00030 -0.00075 0.00481 0.00406 3.06558 D70 -0.03929 0.00002 0.00054 -0.00054 -0.00000 -0.03929 D71 0.08067 -0.00011 -0.00005 -0.00326 -0.00331 0.07736 D72 -3.12111 -0.00010 -0.00100 -0.00063 -0.00163 -3.12274 D73 -3.06331 -0.00014 0.00052 -0.00578 -0.00527 -3.06858 D74 0.01809 -0.00013 -0.00043 -0.00316 -0.00359 0.01450 D75 0.00225 0.00008 0.00201 -0.00159 0.00042 0.00267 D76 3.13350 0.00006 0.00121 -0.00072 0.00049 3.13399 D77 -3.12937 0.00001 0.00008 0.00033 0.00041 -3.12896 D78 0.00188 -0.00001 -0.00073 0.00120 0.00047 0.00235 D79 -3.05707 -0.00004 -0.00034 -0.00176 -0.00210 -3.05917 D80 0.08367 -0.00003 -0.00027 -0.00166 -0.00193 0.08174 D81 0.09545 -0.00002 0.00051 -0.00269 -0.00218 0.09328 D82 -3.04700 -0.00001 0.00058 -0.00259 -0.00201 -3.04900 D83 -3.13941 0.00000 -0.00005 0.00026 0.00021 -3.13919 D84 0.00882 0.00001 -0.00011 0.00047 0.00035 0.00917 D85 0.00304 -0.00000 -0.00012 0.00016 0.00004 0.00309 D86 -3.13191 -0.00000 -0.00018 0.00037 0.00018 -3.13173 D87 3.13963 -0.00000 0.00006 -0.00029 -0.00024 3.13940 D88 -0.00030 -0.00001 0.00005 -0.00051 -0.00045 -0.00075 D89 -0.00279 0.00000 0.00013 -0.00020 -0.00007 -0.00286 D90 3.14045 -0.00000 0.00012 -0.00041 -0.00028 3.14017 D91 -0.00112 0.00000 0.00001 -0.00001 0.00001 -0.00111 D92 -3.14059 0.00000 -0.00001 0.00010 0.00009 -3.14049 D93 3.13399 -0.00000 0.00008 -0.00021 -0.00013 3.13386 D94 -0.00548 0.00000 0.00006 -0.00010 -0.00004 -0.00552 D95 -0.00109 0.00000 0.00008 -0.00011 -0.00003 -0.00112 D96 3.14141 0.00000 0.00005 -0.00007 -0.00002 3.14139 D97 3.13838 0.00000 0.00010 -0.00022 -0.00012 3.13826 D98 -0.00230 -0.00000 0.00007 -0.00017 -0.00011 -0.00241 D99 0.00134 -0.00000 -0.00007 0.00008 0.00000 0.00134 D100 -3.14119 -0.00000 -0.00006 0.00015 0.00009 -3.14111 D101 -3.14117 -0.00000 -0.00003 0.00003 -0.00000 -3.14117 D102 -0.00051 0.00000 -0.00003 0.00010 0.00008 -0.00043 D103 0.00062 -0.00000 -0.00003 0.00008 0.00005 0.00067 D104 3.14055 0.00001 -0.00003 0.00029 0.00026 3.14081 D105 -3.14003 -0.00000 -0.00004 0.00001 -0.00004 -3.14007 D106 -0.00011 0.00000 -0.00004 0.00022 0.00018 0.00007 Item Value Threshold Converged? Maximum Force 0.001151 0.000002 NO RMS Force 0.000273 0.000001 NO Maximum Displacement 0.092706 0.000006 NO RMS Displacement 0.011871 0.000004 NO Predicted change in Energy=-5.267127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183958 5.352988 7.722262 2 9 0 -0.358013 7.446331 1.443626 3 9 0 2.959840 10.153912 4.802312 4 8 0 2.699455 5.927143 5.032113 5 1 0 1.752105 5.737780 4.985727 6 7 0 5.197389 6.066152 1.653387 7 7 0 4.920103 8.133372 2.529636 8 7 0 4.746047 7.186716 3.479749 9 7 0 1.868447 7.726076 8.745962 10 7 0 -0.083819 9.118247 15.967636 11 6 0 5.187575 7.410989 1.456462 12 6 0 4.911054 5.964280 2.939326 13 6 0 4.396453 7.543871 4.832546 14 6 0 2.891252 7.317686 5.128273 15 6 0 2.004272 8.105330 4.108468 16 6 0 1.179715 7.408887 3.218612 17 6 0 0.431270 8.128792 2.298715 18 6 0 0.430482 9.524513 2.276844 19 6 0 1.274297 10.211963 3.134562 20 6 0 2.051592 9.496188 4.006968 21 6 0 2.538878 7.840541 6.465598 22 6 0 2.187969 7.120051 7.590822 23 6 0 1.761957 5.502073 9.344882 24 6 0 1.635737 6.849279 9.728591 25 6 0 1.269589 7.320004 11.073314 26 6 0 1.115293 6.430930 12.145890 27 6 0 0.766925 6.897008 13.404211 28 6 0 0.568466 8.269598 13.606301 29 6 0 0.722895 9.168021 12.540634 30 6 0 1.070954 8.691556 11.287258 31 6 0 0.208760 8.755068 14.902512 32 1 0 5.390450 7.872485 0.499170 33 1 0 4.815134 5.054217 3.513484 34 1 0 1.142547 6.326565 3.186522 35 1 0 -0.274181 10.027734 1.614364 36 1 0 2.549712 8.918535 6.590793 37 1 0 1.613972 4.619635 9.952863 38 1 0 1.271406 5.366019 12.012274 39 1 0 0.649975 6.204536 14.230445 40 1 0 0.569139 10.229699 12.699999 41 1 0 1.191863 9.378503 10.457247 42 1 0 4.650700 8.592471 4.971930 43 1 0 4.973389 6.930254 5.528708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089779 0.000000 3 F 5.672475 5.442417 0.000000 4 O 2.798624 4.953108 4.241012 0.000000 5 H 2.796996 4.462983 4.581973 0.967203 0.000000 6 N 6.813268 5.728122 5.624245 4.204139 4.804405 7 N 6.494644 5.432306 3.618047 4.007632 4.669845 8 N 5.284485 5.501329 3.707285 2.860926 3.651174 9 N 2.603662 7.639337 4.757930 4.209442 4.255140 10 N 9.343777 14.622494 11.618989 11.726697 11.636171 11 C 7.246885 5.545715 4.866327 4.601937 5.201711 12 C 5.539604 5.674210 4.983068 3.045047 3.770679 13 C 4.248007 5.839455 2.979444 2.352326 3.205933 14 C 3.330028 4.914356 2.855719 1.406998 1.952967 15 C 4.546118 3.621608 2.364575 2.465948 2.537413 16 C 5.051544 2.348741 3.634846 2.791767 2.498585 17 C 6.339706 1.349035 4.094237 4.178922 3.831655 18 C 7.080175 2.373776 3.629295 5.067624 4.839843 19 C 6.744192 3.629382 2.371881 4.898108 4.865535 20 C 5.566601 4.071711 1.374804 3.769447 3.895291 21 C 2.809466 5.810988 2.880175 2.396196 2.688984 22 C 1.771950 6.661569 4.192360 2.869083 2.981136 23 C 1.683213 8.408582 6.611314 4.433911 4.365534 24 C 2.562184 8.542374 6.077998 4.902931 4.872753 25 C 3.991838 9.767084 7.086145 6.362443 6.308325 26 C 4.676803 10.850812 8.437481 7.305422 7.221767 27 C 6.056115 12.025924 9.455632 8.646811 8.554839 28 C 6.763013 12.225661 9.315553 9.140291 9.062306 29 C 6.317111 11.281673 8.115265 8.413558 8.360768 30 C 5.009392 10.024450 6.910926 7.029995 6.992714 31 C 8.187280 13.534239 10.561214 10.565297 10.479912 32 H 8.294728 5.841098 5.443327 5.619020 6.158223 33 H 4.972542 6.063660 5.577641 2.746695 3.466542 34 H 4.754506 2.557976 4.534525 2.447388 1.988810 35 H 8.074783 2.588401 4.542888 6.110513 5.820278 36 H 3.758607 6.092255 2.212018 3.376438 3.650974 37 H 2.416251 9.180743 7.679046 5.205923 5.093306 38 H 4.386014 10.893990 8.818065 7.146806 7.052775 39 H 6.740525 12.886459 10.479634 9.427970 9.321875 40 H 7.153168 11.632398 8.251949 9.046917 9.004817 41 H 4.966807 9.347768 5.975391 6.604302 6.595928 42 H 4.913593 6.232958 2.307785 3.303779 4.068330 43 H 3.883346 6.736325 3.869626 2.534485 3.477571 6 7 8 9 10 6 N 0.000000 7 N 2.262322 0.000000 8 N 2.189742 1.352468 0.000000 9 N 8.008859 6.936944 6.025320 0.000000 10 N 15.559697 14.373206 13.527961 7.609340 0.000000 11 C 1.359214 1.321016 2.083012 8.015778 15.533078 12 C 1.321365 2.207462 1.346712 6.788108 14.305004 13 C 3.596137 2.434156 1.442163 4.662493 12.105442 14 C 4.354244 3.396247 2.484965 3.781611 11.383534 15 C 4.514606 3.315956 2.959133 4.654958 12.084121 16 C 4.516035 3.871701 3.582775 5.579117 12.925016 17 C 5.233242 4.494771 4.571613 6.617752 13.714362 18 C 5.922192 4.707002 5.053353 6.866702 13.706471 19 C 5.896802 4.240091 4.617827 6.166073 12.951003 20 C 5.215413 3.502589 3.587716 5.062104 12.155673 21 C 5.776981 4.609531 3.770195 2.379630 9.939809 22 C 6.739469 5.840118 4.842430 1.343022 8.906448 23 C 8.442717 7.958970 6.792835 2.305696 7.768170 24 C 8.860450 8.016290 6.988269 1.337343 6.857898 25 C 10.282742 9.326427 8.352589 2.437231 5.387001 26 C 11.264510 10.480803 9.426324 3.715394 4.823410 27 C 12.585754 11.706147 10.696368 4.857983 3.496972 28 C 13.005932 11.901589 11.007810 5.060461 2.592601 29 C 12.172708 10.904454 10.109943 4.217942 3.521024 30 C 10.804244 9.582455 8.759455 2.833078 4.839577 31 C 14.410274 13.254106 12.390570 6.458831 1.162751 32 H 2.152284 2.100495 3.125601 8.968585 16.455788 33 H 2.151765 3.234219 2.133885 6.572718 13.986493 34 H 4.342817 4.238630 3.716323 5.778662 13.139799 35 H 6.755275 5.604188 6.062486 7.794111 14.383317 36 H 6.286832 4.767413 4.183500 2.555550 9.741692 37 H 9.155031 8.853313 7.635509 3.342356 7.700486 38 H 11.100003 10.530511 9.391062 4.073711 5.617894 39 H 13.374622 12.604099 11.546425 5.820594 3.470734 40 H 12.680042 11.258852 10.569736 4.857030 3.512709 41 H 10.223691 8.848567 8.131521 2.473212 5.662109 42 H 4.206410 2.499630 2.052278 4.768112 11.983224 43 H 3.976803 3.231836 2.077424 4.541445 11.803978 11 12 13 14 15 11 C 0.000000 12 C 2.090052 0.000000 13 C 3.470083 2.518770 0.000000 14 C 4.331744 3.271514 1.550563 0.000000 15 C 4.201031 3.794782 2.561651 1.564327 0.000000 16 C 4.378141 4.010958 3.601445 2.566025 1.398846 17 C 4.883346 5.016370 4.741847 3.836118 2.397935 18 C 5.269720 5.761048 5.116980 4.365332 2.801025 19 C 5.096589 5.595260 4.444066 3.868626 2.432953 20 C 4.548354 4.668058 3.160933 2.590024 1.395359 21 C 5.682566 4.645661 2.491075 1.478506 2.431456 22 C 6.834666 5.512478 3.558808 2.568621 3.623715 23 C 8.809427 7.152734 5.609874 4.727742 5.852837 24 C 9.019933 7.589799 5.663503 4.791518 5.770551 25 C 10.384736 9.014434 6.983880 6.162248 7.047381 26 C 11.480761 9.969272 8.092568 7.292963 8.257969 27 C 12.749708 11.294141 9.330882 8.554583 9.455259 28 C 13.026588 11.745507 9.599945 8.841856 9.607152 29 C 12.078054 10.953983 8.691807 7.941574 8.594921 30 C 10.734569 9.585008 7.351152 6.567655 7.262903 31 C 14.401091 13.153627 10.973058 10.237069 10.961634 32 H 1.081916 3.134553 4.458044 5.289838 4.954538 33 H 3.150306 1.080311 2.848438 3.381149 4.190972 34 H 4.531152 3.793943 3.844364 2.794761 2.180954 35 H 6.058306 6.719662 6.192019 5.450861 3.886842 36 H 5.965934 5.257069 2.896823 2.195069 2.668472 37 H 9.630739 7.865655 6.520046 5.673411 6.816110 38 H 11.443053 9.794046 8.127574 7.336373 8.397087 39 H 13.609555 12.070786 10.205411 9.439912 10.387567 40 H 12.477669 11.502903 9.151985 8.438190 8.965878 41 H 10.042458 9.055851 6.728487 5.960944 6.525946 42 H 3.747353 3.332665 1.087949 2.178343 2.826032 43 H 4.106114 2.764397 1.092714 2.155400 3.494788 16 17 18 19 20 16 C 0.000000 17 C 1.387315 0.000000 18 C 2.433957 1.395892 0.000000 19 C 2.805930 2.397694 1.385746 0.000000 20 C 2.395517 2.722746 2.371103 1.370261 0.000000 21 C 3.546346 4.678463 4.982645 4.280025 3.003910 22 C 4.496246 5.666564 6.091680 5.500271 4.302167 23 C 6.442525 7.636678 8.240753 7.809543 6.673093 24 C 6.549881 7.634851 8.008623 7.410769 6.317913 25 C 7.855719 8.851582 9.107241 8.449097 7.435089 26 C 8.980915 10.015861 10.365196 9.773716 8.747257 27 C 10.206804 11.178641 11.438325 10.803336 9.834343 28 C 10.441194 11.309295 11.399581 10.673721 9.790372 29 C 9.497543 10.298638 10.274141 9.479876 8.642718 30 C 8.170686 9.028831 9.071470 8.295748 7.389973 31 C 11.801207 12.621309 12.651036 11.905569 11.075115 32 H 5.033943 5.281811 5.521830 5.418594 5.107743 33 H 4.341394 5.490624 6.382633 6.267652 5.254694 34 H 1.083436 2.131230 3.400209 3.887979 3.397942 35 H 3.397909 2.138219 1.090258 2.177780 3.378804 36 H 3.940499 4.851126 4.844430 3.904507 2.694060 37 H 7.301961 8.502879 9.185845 8.824894 7.702334 38 H 9.028300 10.133705 10.619737 10.114196 9.041676 39 H 11.090155 12.087877 12.408021 11.813885 10.831388 40 H 9.910927 10.612235 10.447903 9.591411 8.848983 41 H 7.501825 8.288663 8.217057 7.370426 6.508386 42 H 4.064817 5.016440 5.093372 4.171184 2.916028 43 H 4.467393 5.700895 6.159773 5.494073 4.175717 21 22 23 24 25 21 C 0.000000 22 C 1.381439 0.000000 23 C 3.789765 2.424060 0.000000 24 C 3.527802 2.224484 1.406460 0.000000 25 C 4.807609 3.607097 2.556320 1.471029 0.000000 26 C 6.023231 4.730133 3.021025 2.507830 1.401670 27 C 7.223187 5.988707 4.406142 3.777208 2.421710 28 C 7.419991 6.334843 5.219512 4.265327 2.794518 29 C 6.478122 5.553491 4.973093 3.757317 2.422204 30 C 5.111500 4.169051 3.797777 2.478388 1.402278 31 C 8.800417 7.749281 6.624323 5.695416 4.224634 32 H 6.612922 7.817517 9.850454 10.016338 11.362185 33 H 4.654022 5.272035 6.597551 7.208215 8.651920 34 H 3.872235 4.595693 6.244106 6.581423 7.950129 35 H 6.019268 7.087656 9.186315 8.921381 9.959255 36 H 1.085293 2.089369 4.458451 3.868197 4.928186 37 H 4.836394 3.487232 1.081775 2.241001 2.943807 38 H 6.204463 4.844167 2.715535 2.747364 2.167880 39 H 8.157041 6.876640 5.059514 4.653398 3.405241 40 H 6.961014 6.196306 5.918621 4.625379 3.406327 41 H 4.484757 3.782754 4.072969 2.669258 2.150116 42 H 2.693740 3.884799 6.084251 5.895298 7.090696 43 H 2.762830 3.470865 5.188081 5.365212 6.679274 26 27 28 29 30 26 C 0.000000 27 C 1.386348 0.000000 28 C 2.410917 1.401510 0.000000 29 C 2.793110 2.430063 1.402377 0.000000 30 C 2.418604 2.791833 2.410084 1.385321 0.000000 31 C 3.717847 2.451294 1.430116 2.452210 3.717187 32 H 12.490041 13.742948 13.971618 12.979265 11.649539 33 H 9.492239 10.844831 11.412179 10.731228 9.363797 34 H 8.960017 10.240492 10.614930 9.785162 8.439208 35 H 11.215199 12.242788 12.149390 11.005301 9.856959 36 H 6.253387 7.327181 7.318731 6.228974 4.928999 37 H 2.887705 4.220867 5.269053 5.308332 4.319261 38 H 1.084555 2.129769 3.386121 3.877531 3.409550 39 H 2.147823 1.084368 2.158860 3.412187 3.876189 40 H 3.877623 3.412018 2.159486 1.084526 2.147915 41 H 3.397876 3.875950 3.396297 2.145864 1.084173 42 H 8.284749 9.437249 9.556215 8.546589 7.260011 43 H 7.676023 8.928550 9.297565 8.499495 7.175799 31 32 33 34 35 31 C 0.000000 32 H 15.332486 0.000000 33 H 12.830626 4.166498 0.000000 34 H 12.001417 5.258937 3.900471 0.000000 35 H 13.357687 6.162533 7.365030 4.263503 0.000000 36 H 8.636635 6.802343 5.434604 4.504163 5.828340 37 H 6.601171 10.687148 7.204298 6.994227 10.116483 38 H 4.579121 12.482005 9.213288 8.878803 11.499433 39 H 2.674240 14.621972 11.555303 11.055575 13.215007 40 H 2.674971 13.328981 11.366889 10.299005 11.119501 41 H 4.595165 10.911440 8.946698 7.885443 8.987067 42 H 10.879969 4.590337 3.830581 4.541933 6.130880 43 H 10.672387 5.134003 2.757841 4.530522 7.242477 36 37 38 39 40 36 H 0.000000 37 H 5.537117 0.000000 38 H 6.606580 2.217119 0.000000 39 H 8.327009 4.662500 2.451442 0.000000 40 H 6.554710 6.333344 4.962008 4.307056 0.000000 41 H 4.123687 4.804103 4.304005 4.960315 2.478358 42 H 2.672299 7.057963 8.449619 10.364754 8.891721 43 H 3.309909 6.016460 7.628115 9.743654 9.039424 41 42 43 41 H 0.000000 42 H 6.532235 0.000000 43 H 6.677153 1.782441 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3147159 0.0583532 0.0551656 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4877676451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= -0.001425 0.002654 -0.003498 Rot= 1.000000 -0.000143 -0.000030 0.000016 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2288 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3003 857. Error on total polarization charges = 0.01004 SCF Done: E(RAPF) = -1753.54715900 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000206223 -0.000252922 -0.000115212 2 9 0.000170844 0.000103188 0.000190881 3 9 -0.000241463 0.000258481 -0.000033753 4 8 -0.000170008 -0.000454907 0.000254518 5 1 0.000155798 -0.000000184 -0.000094890 6 7 -0.000164867 -0.000363603 0.000155879 7 7 -0.000172160 0.000354232 0.000010016 8 7 0.000019980 -0.000028824 -0.000055499 9 7 0.000060914 0.000034385 -0.000221716 10 7 -0.000027877 0.001131905 -0.000282315 11 6 0.000098118 -0.000075888 0.000551166 12 6 0.000099990 -0.000065414 -0.000503735 13 6 0.000292421 -0.000032984 -0.000064611 14 6 0.000390769 0.000744036 -0.000469875 15 6 -0.000257191 -0.000809647 -0.000159733 16 6 0.000055345 0.000195633 0.000090557 17 6 -0.000145486 -0.000485224 -0.000126778 18 6 0.000110921 0.000627324 0.000063190 19 6 0.000169332 -0.000531394 0.000069675 20 6 -0.000284380 0.000785286 -0.000029175 21 6 -0.000181453 0.000059827 0.000235803 22 6 -0.000215654 0.000287393 0.000162436 23 6 -0.000168910 0.000170416 0.000104688 24 6 0.000164494 -0.000264770 -0.000132621 25 6 0.000032611 -0.000019224 0.000022284 26 6 -0.000060275 0.000029266 0.000164407 27 6 -0.000003146 -0.000267167 0.000168529 28 6 -0.000028208 0.001441712 -0.000423540 29 6 0.000092273 -0.000163272 -0.000298413 30 6 -0.000055919 0.000318388 0.000088901 31 6 0.000059356 -0.002427504 0.000646205 32 1 -0.000028169 -0.000019290 0.000081708 33 1 0.000021863 0.000025259 -0.000032784 34 1 -0.000018896 -0.000032127 -0.000052161 35 1 0.000015156 -0.000007694 0.000048446 36 1 0.000074182 -0.000040134 0.000013448 37 1 -0.000012929 0.000034249 -0.000015581 38 1 -0.000025351 0.000037207 0.000053055 39 1 0.000007883 -0.000006003 -0.000022665 40 1 0.000014287 0.000006097 -0.000034637 41 1 -0.000001369 -0.000033768 0.000028943 42 1 -0.000024689 -0.000237729 0.000068517 43 1 -0.000024360 -0.000024611 -0.000103555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427504 RMS 0.000352129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554756 RMS 0.000228342 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 4.73D-06 DEPred=-5.27D-05 R=-8.98D-02 Trust test=-8.98D-02 RLast= 5.50D-02 DXMaxT set to 1.35D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00844 0.01087 0.01134 0.01178 Eigenvalues --- 0.01327 0.01421 0.01550 0.01632 0.01689 Eigenvalues --- 0.01708 0.01785 0.01819 0.01938 0.02026 Eigenvalues --- 0.02065 0.02067 0.02075 0.02111 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02204 0.02206 0.02248 0.02279 0.02286 Eigenvalues --- 0.02318 0.02444 0.02464 0.02510 0.02545 Eigenvalues --- 0.03316 0.04463 0.05396 0.05755 0.07091 Eigenvalues --- 0.07299 0.08111 0.09380 0.11504 0.12854 Eigenvalues --- 0.15555 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16180 0.17182 0.19628 0.21509 0.22098 Eigenvalues --- 0.22341 0.22989 0.23482 0.23502 0.23640 Eigenvalues --- 0.23738 0.23921 0.24435 0.24876 0.24974 Eigenvalues --- 0.24984 0.24996 0.24999 0.25374 0.25765 Eigenvalues --- 0.26953 0.27371 0.28117 0.28390 0.32573 Eigenvalues --- 0.34323 0.34379 0.34948 0.35052 0.35143 Eigenvalues --- 0.35303 0.35357 0.35369 0.35438 0.35529 Eigenvalues --- 0.35535 0.35787 0.35794 0.35881 0.36392 Eigenvalues --- 0.39696 0.40974 0.41584 0.42341 0.42750 Eigenvalues --- 0.43550 0.43652 0.44098 0.45367 0.45476 Eigenvalues --- 0.46001 0.46592 0.46642 0.46668 0.48066 Eigenvalues --- 0.48475 0.49517 0.51392 0.51766 0.52616 Eigenvalues --- 0.53264 0.53836 0.54211 0.55757 0.56876 Eigenvalues --- 0.59285 0.63129 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.02225353D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61141 0.41620 -0.02762 Iteration 1 RMS(Cart)= 0.00671314 RMS(Int)= 0.00007724 Iteration 2 RMS(Cart)= 0.00007971 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34850 0.00018 -0.00048 0.00112 0.00063 3.34913 R2 3.18081 0.00007 -0.00039 0.00069 0.00030 3.18111 R3 2.54931 -0.00027 0.00036 -0.00077 -0.00040 2.54890 R4 2.59800 -0.00006 -0.00039 0.00096 0.00057 2.59857 R5 1.82775 -0.00015 -0.00029 0.00050 0.00021 1.82796 R6 2.65884 0.00044 -0.00044 0.00108 0.00064 2.65948 R7 2.56854 0.00014 0.00009 -0.00010 -0.00002 2.56853 R8 2.49702 -0.00050 0.00001 -0.00025 -0.00024 2.49678 R9 2.55579 -0.00020 -0.00032 0.00049 0.00017 2.55596 R10 2.49636 -0.00010 0.00001 -0.00006 -0.00005 2.49631 R11 2.54492 0.00023 -0.00012 0.00034 0.00023 2.54515 R12 2.72529 -0.00019 0.00030 -0.00070 -0.00041 2.72489 R13 2.53794 -0.00022 0.00004 -0.00011 -0.00007 2.53787 R14 2.52721 0.00005 0.00039 -0.00080 -0.00042 2.52679 R15 2.19728 0.00010 0.00007 -0.00012 -0.00004 2.19724 R16 2.04453 -0.00009 -0.00012 0.00016 0.00004 2.04456 R17 2.04149 -0.00004 -0.00012 0.00019 0.00007 2.04156 R18 2.93014 0.00004 0.00004 -0.00002 0.00002 2.93016 R19 2.05593 -0.00023 -0.00011 0.00006 -0.00005 2.05587 R20 2.06493 -0.00006 -0.00010 0.00015 0.00004 2.06497 R21 2.95615 0.00025 0.00122 -0.00210 -0.00088 2.95527 R22 2.79397 0.00017 -0.00037 0.00104 0.00067 2.79464 R23 2.64344 -0.00011 -0.00009 0.00011 0.00002 2.64346 R24 2.63685 0.00079 0.00022 0.00016 0.00038 2.63723 R25 2.62165 -0.00005 -0.00011 0.00018 0.00007 2.62171 R26 2.04740 0.00004 -0.00010 0.00023 0.00013 2.04753 R27 2.63785 0.00032 0.00003 0.00006 0.00009 2.63794 R28 2.61868 -0.00033 0.00022 -0.00047 -0.00025 2.61843 R29 2.06029 -0.00004 -0.00001 0.00000 -0.00001 2.06028 R30 2.58942 -0.00044 0.00021 -0.00055 -0.00034 2.58907 R31 2.61054 -0.00013 0.00043 -0.00093 -0.00050 2.61004 R32 2.05091 -0.00004 -0.00004 -0.00002 -0.00007 2.05084 R33 2.65782 -0.00016 -0.00004 0.00010 0.00006 2.65788 R34 2.04426 -0.00003 -0.00001 0.00001 -0.00001 2.04425 R35 2.77984 0.00012 0.00005 -0.00001 0.00004 2.77988 R36 2.64877 0.00013 0.00011 -0.00013 -0.00002 2.64875 R37 2.64992 0.00016 -0.00009 0.00026 0.00017 2.65009 R38 2.61982 -0.00018 0.00010 -0.00030 -0.00020 2.61962 R39 2.04951 -0.00005 -0.00014 0.00022 0.00008 2.04960 R40 2.64847 0.00007 -0.00005 0.00011 0.00006 2.64853 R41 2.04916 -0.00001 -0.00009 0.00015 0.00007 2.04923 R42 2.65011 0.00015 0.00006 -0.00001 0.00005 2.65016 R43 2.70253 -0.00012 -0.00005 0.00003 -0.00002 2.70251 R44 2.61788 -0.00017 0.00008 -0.00024 -0.00016 2.61772 R45 2.04946 -0.00000 -0.00010 0.00019 0.00009 2.04955 R46 2.04879 -0.00004 -0.00004 0.00004 -0.00000 2.04879 A1 1.55454 -0.00013 0.00042 -0.00087 -0.00046 1.55409 A2 1.90741 0.00007 0.00072 -0.00126 -0.00054 1.90687 A3 1.78822 -0.00024 -0.00093 0.00141 0.00048 1.78870 A4 1.78647 -0.00039 -0.00104 0.00147 0.00043 1.78690 A5 1.91525 0.00018 0.00061 -0.00091 -0.00030 1.91495 A6 2.11393 -0.00020 -0.00019 0.00008 -0.00011 2.11383 A7 2.25354 0.00002 -0.00043 0.00084 0.00041 2.25395 A8 1.95792 -0.00008 0.00028 -0.00056 -0.00029 1.95763 A9 2.00956 0.00040 0.00117 -0.00168 -0.00051 2.00905 A10 2.15182 -0.00018 -0.00055 0.00082 0.00027 2.15210 A11 2.12177 -0.00022 -0.00060 0.00084 0.00023 2.12201 A12 1.92527 0.00006 0.00018 -0.00028 -0.00010 1.92517 A13 2.21606 -0.00005 -0.00006 0.00003 -0.00003 2.21603 A14 2.14185 -0.00001 -0.00012 0.00026 0.00013 2.14198 A15 1.95854 -0.00019 -0.00009 -0.00010 -0.00019 1.95835 A16 1.87782 0.00012 -0.00020 0.00073 0.00053 1.87835 A17 1.90769 -0.00001 0.00000 -0.00023 -0.00023 1.90746 A18 1.92093 0.00007 0.00020 -0.00024 -0.00004 1.92089 A19 1.88506 0.00004 0.00043 -0.00085 -0.00041 1.88465 A20 1.91371 -0.00003 -0.00036 0.00072 0.00036 1.91407 A21 1.83740 -0.00034 -0.00021 -0.00030 -0.00051 1.83689 A22 1.95602 -0.00000 -0.00038 0.00020 -0.00018 1.95584 A23 1.95933 0.00005 0.00108 -0.00265 -0.00157 1.95776 A24 1.93118 0.00047 -0.00037 0.00172 0.00135 1.93253 A25 1.93081 0.00010 -0.00037 0.00100 0.00062 1.93142 A26 1.85092 -0.00025 0.00022 0.00012 0.00034 1.85126 A27 2.09238 -0.00016 -0.00104 0.00136 0.00032 2.09270 A28 2.12948 0.00034 0.00111 -0.00116 -0.00006 2.12942 A29 2.06006 -0.00018 -0.00004 -0.00020 -0.00025 2.05982 A30 2.07311 0.00009 0.00027 -0.00039 -0.00012 2.07299 A31 2.13699 0.00001 -0.00040 0.00071 0.00031 2.13730 A32 2.07172 -0.00009 0.00022 -0.00049 -0.00027 2.07145 A33 2.06396 -0.00005 -0.00012 0.00014 0.00002 2.06398 A34 2.08928 0.00005 0.00031 -0.00056 -0.00024 2.08904 A35 2.12887 0.00000 -0.00024 0.00052 0.00027 2.12914 A36 2.07829 -0.00010 0.00017 -0.00029 -0.00011 2.07817 A37 2.06166 0.00006 -0.00020 0.00036 0.00016 2.06182 A38 2.14205 0.00003 0.00001 -0.00006 -0.00005 2.14201 A39 2.07185 0.00027 -0.00012 0.00012 0.00000 2.07186 A40 2.04563 0.00044 0.00059 -0.00058 0.00000 2.04563 A41 2.08653 -0.00036 -0.00054 0.00023 -0.00031 2.08622 A42 2.15047 -0.00008 -0.00009 0.00041 0.00032 2.15079 A43 2.23046 -0.00010 0.00118 -0.00237 -0.00120 2.22927 A44 2.04117 0.00005 -0.00043 0.00093 0.00050 2.04167 A45 2.01155 0.00005 -0.00074 0.00144 0.00070 2.01225 A46 1.96672 0.00011 -0.00036 0.00072 0.00036 1.96708 A47 2.19089 -0.00012 0.00067 -0.00130 -0.00063 2.19025 A48 2.12430 0.00001 -0.00033 0.00059 0.00025 2.12456 A49 1.95017 0.00004 -0.00005 0.00016 0.00010 1.95027 A50 2.09883 -0.00001 -0.00025 0.00050 0.00025 2.09908 A51 2.23414 -0.00003 0.00030 -0.00065 -0.00035 2.23380 A52 1.99537 0.00006 -0.00029 0.00058 0.00029 1.99566 A53 2.10040 -0.00000 0.00022 -0.00036 -0.00015 2.10025 A54 2.18737 -0.00006 0.00007 -0.00022 -0.00015 2.18723 A55 2.12226 -0.00005 -0.00017 0.00027 0.00010 2.12237 A56 2.08026 0.00004 0.00007 -0.00012 -0.00004 2.08022 A57 2.08066 0.00001 0.00010 -0.00016 -0.00006 2.08060 A58 2.10478 0.00007 -0.00001 0.00011 0.00010 2.10488 A59 2.10911 0.00002 0.00009 -0.00011 -0.00002 2.10909 A60 2.06928 -0.00009 -0.00008 -0.00000 -0.00008 2.06919 A61 2.08945 -0.00009 -0.00018 0.00021 0.00003 2.08948 A62 2.09902 0.00002 -0.00004 0.00011 0.00007 2.09908 A63 2.09471 0.00006 0.00022 -0.00032 -0.00010 2.09461 A64 2.09700 0.00006 0.00025 -0.00040 -0.00015 2.09685 A65 2.09297 -0.00056 -0.00033 -0.00011 -0.00044 2.09253 A66 2.09321 0.00050 0.00008 0.00051 0.00059 2.09380 A67 2.08846 0.00002 -0.00014 0.00031 0.00017 2.08863 A68 2.09425 0.00003 0.00023 -0.00039 -0.00016 2.09409 A69 2.10048 -0.00005 -0.00009 0.00007 -0.00002 2.10047 A70 2.10601 -0.00008 -0.00002 -0.00008 -0.00010 2.10592 A71 2.07960 0.00003 0.00022 -0.00037 -0.00016 2.07944 A72 2.09757 0.00005 -0.00020 0.00045 0.00025 2.09782 A73 3.11281 0.00255 0.01695 0.01735 0.03431 3.14712 A74 3.14062 0.00005 0.00058 -0.00017 0.00041 3.14103 D1 -0.00830 0.00008 -0.00080 0.00271 0.00191 -0.00639 D2 3.07935 0.00003 -0.00125 0.00284 0.00159 3.08094 D3 0.00310 -0.00009 0.00071 -0.00262 -0.00191 0.00118 D4 3.13561 -0.00003 0.00040 -0.00116 -0.00076 3.13485 D5 -2.89601 -0.00008 -0.00073 0.00315 0.00243 -2.89359 D6 -0.79561 0.00027 -0.00151 0.00516 0.00365 -0.79196 D7 1.28538 -0.00001 -0.00074 0.00361 0.00287 1.28825 D8 0.00333 -0.00009 -0.00172 0.00185 0.00014 0.00346 D9 3.13589 0.00001 0.00051 -0.00080 -0.00029 3.13561 D10 -0.00494 0.00005 0.00063 -0.00053 0.00010 -0.00485 D11 3.13823 0.00004 0.00098 -0.00129 -0.00032 3.13791 D12 -0.00281 -0.00006 -0.00150 0.00185 0.00035 -0.00246 D13 -3.11447 -0.00004 -0.00124 0.00159 0.00035 -3.11413 D14 -0.00036 0.00009 0.00202 -0.00232 -0.00030 -0.00066 D15 -3.13310 -0.00001 -0.00017 0.00028 0.00011 -3.13298 D16 0.00516 0.00001 0.00056 -0.00085 -0.00029 0.00486 D17 -3.13794 0.00001 0.00023 -0.00013 0.00010 -3.13784 D18 3.11373 -0.00001 0.00028 -0.00059 -0.00031 3.11342 D19 -0.02937 -0.00000 -0.00005 0.00013 0.00009 -0.02928 D20 1.78131 0.00005 -0.00018 0.00052 0.00034 1.78164 D21 -0.33422 -0.00000 -0.00025 0.00039 0.00014 -0.33408 D22 -2.41114 -0.00003 0.00030 -0.00076 -0.00046 -2.41159 D23 -1.32398 0.00006 0.00011 0.00024 0.00035 -1.32362 D24 2.84368 0.00001 0.00005 0.00011 0.00016 2.84384 D25 0.76677 -0.00001 0.00060 -0.00104 -0.00044 0.76633 D26 0.01136 -0.00005 0.00065 -0.00201 -0.00136 0.01001 D27 -3.07863 0.00001 0.00105 -0.00207 -0.00102 -3.07964 D28 -0.00913 -0.00002 -0.00011 -0.00001 -0.00012 -0.00925 D29 -3.14100 0.00001 -0.00021 0.00064 0.00042 -3.14058 D30 1.13692 -0.00000 0.00305 -0.00402 -0.00097 1.13595 D31 -0.97978 -0.00005 0.00383 -0.00501 -0.00118 -0.98096 D32 -3.02580 -0.00009 0.00402 -0.00684 -0.00282 -3.02862 D33 -3.05569 0.00007 0.00287 -0.00332 -0.00045 -3.05614 D34 1.11079 0.00003 0.00365 -0.00432 -0.00066 1.11013 D35 -0.93522 -0.00002 0.00384 -0.00614 -0.00230 -0.93753 D36 -0.96697 0.00010 0.00281 -0.00310 -0.00029 -0.96726 D37 -3.08367 0.00005 0.00359 -0.00410 -0.00050 -3.08417 D38 1.15350 0.00001 0.00378 -0.00592 -0.00214 1.15135 D39 -0.03115 -0.00013 0.00103 -0.00821 -0.00717 -0.03832 D40 -3.11764 -0.00021 0.00056 -0.00801 -0.00745 -3.12510 D41 2.01384 -0.00026 0.00030 -0.00734 -0.00704 2.00679 D42 -1.07266 -0.00033 -0.00018 -0.00715 -0.00733 -1.07999 D43 -2.17478 -0.00003 -0.00022 -0.00513 -0.00535 -2.18013 D44 1.02191 -0.00011 -0.00070 -0.00493 -0.00563 1.01627 D45 0.11373 -0.00007 0.00175 -0.00316 -0.00142 0.11231 D46 -3.02345 -0.00010 0.00108 -0.00256 -0.00149 -3.02494 D47 -1.93310 0.00026 0.00157 -0.00176 -0.00019 -1.93329 D48 1.21290 0.00023 0.00090 -0.00116 -0.00026 1.21264 D49 2.25527 -0.00021 0.00209 -0.00444 -0.00236 2.25291 D50 -0.88191 -0.00023 0.00142 -0.00384 -0.00243 -0.88434 D51 -3.11021 -0.00002 -0.00035 0.00046 0.00010 -3.11011 D52 -0.02540 -0.00005 0.00147 -0.00298 -0.00151 -0.02691 D53 -0.02155 0.00007 0.00014 0.00024 0.00038 -0.02117 D54 3.06326 0.00004 0.00197 -0.00320 -0.00123 3.06203 D55 0.05034 -0.00009 0.00200 -0.00320 -0.00120 0.04914 D56 -3.12718 -0.00001 0.00065 -0.00152 -0.00087 -3.12805 D57 -3.03714 -0.00016 0.00156 -0.00305 -0.00149 -3.03863 D58 0.06853 -0.00009 0.00022 -0.00138 -0.00116 0.06737 D59 3.13905 -0.00002 0.00047 -0.00085 -0.00039 3.13866 D60 -0.05252 -0.00001 -0.00063 0.00139 0.00077 -0.05175 D61 0.05209 0.00001 -0.00127 0.00241 0.00114 0.05323 D62 -3.13948 0.00002 -0.00236 0.00466 0.00229 -3.13718 D63 -3.10983 -0.00003 -0.00037 0.00038 0.00001 -3.10981 D64 0.08256 0.00002 -0.00015 0.00012 -0.00003 0.08254 D65 0.08245 -0.00004 0.00076 -0.00192 -0.00116 0.08129 D66 -3.00835 0.00001 0.00097 -0.00218 -0.00121 -3.00955 D67 -0.03593 0.00003 -0.00039 0.00079 0.00040 -0.03554 D68 3.05240 -0.00002 -0.00062 0.00107 0.00045 3.05285 D69 3.06558 0.00013 -0.00145 0.00256 0.00111 3.06669 D70 -0.03929 0.00004 -0.00009 0.00086 0.00077 -0.03852 D71 0.07736 0.00002 0.00130 -0.00219 -0.00090 0.07646 D72 -3.12274 -0.00003 0.00081 -0.00206 -0.00125 -3.12399 D73 -3.06858 0.00005 0.00196 -0.00279 -0.00083 -3.06941 D74 0.01450 -0.00001 0.00147 -0.00265 -0.00118 0.01332 D75 0.00267 0.00008 -0.00051 0.00213 0.00161 0.00429 D76 3.13399 0.00005 -0.00040 0.00144 0.00104 3.13502 D77 -3.12896 0.00001 -0.00017 0.00052 0.00035 -3.12861 D78 0.00235 -0.00001 -0.00006 -0.00017 -0.00023 0.00212 D79 -3.05917 -0.00004 0.00088 -0.00263 -0.00176 -3.06093 D80 0.08174 -0.00003 0.00080 -0.00234 -0.00154 0.08020 D81 0.09328 -0.00001 0.00076 -0.00191 -0.00115 0.09213 D82 -3.04900 0.00000 0.00068 -0.00161 -0.00093 -3.04994 D83 -3.13919 0.00001 -0.00007 0.00024 0.00016 -3.13903 D84 0.00917 0.00000 -0.00012 0.00023 0.00012 0.00929 D85 0.00309 -0.00000 0.00000 -0.00006 -0.00006 0.00303 D86 -3.13173 -0.00001 -0.00004 -0.00006 -0.00010 -3.13183 D87 3.13940 -0.00001 0.00008 -0.00023 -0.00015 3.13925 D88 -0.00075 -0.00001 0.00017 -0.00040 -0.00023 -0.00099 D89 -0.00286 0.00000 0.00000 0.00005 0.00006 -0.00280 D90 3.14017 0.00000 0.00009 -0.00011 -0.00002 3.14015 D91 -0.00111 0.00000 -0.00000 0.00004 0.00003 -0.00108 D92 -3.14049 -0.00000 -0.00004 0.00003 -0.00001 -3.14050 D93 3.13386 0.00001 0.00004 0.00004 0.00008 3.13394 D94 -0.00552 0.00000 0.00001 0.00003 0.00004 -0.00548 D95 -0.00112 -0.00000 -0.00000 -0.00001 -0.00002 -0.00114 D96 3.14139 -0.00001 0.00000 -0.00011 -0.00011 3.14128 D97 3.13826 0.00000 0.00003 -0.00000 0.00002 3.13829 D98 -0.00241 -0.00000 0.00003 -0.00010 -0.00007 -0.00248 D99 0.00134 0.00000 0.00001 0.00001 0.00002 0.00136 D100 -3.14111 -0.00000 -0.00002 0.00003 0.00001 -3.14109 D101 -3.14117 0.00001 0.00001 0.00011 0.00012 -3.14105 D102 -0.00043 0.00001 -0.00003 0.00013 0.00011 -0.00032 D103 0.00067 -0.00000 -0.00001 -0.00003 -0.00004 0.00063 D104 3.14081 -0.00000 -0.00010 0.00013 0.00004 3.14085 D105 -3.14007 -0.00000 0.00002 -0.00006 -0.00003 -3.14010 D106 0.00007 -0.00000 -0.00006 0.00011 0.00005 0.00012 Item Value Threshold Converged? Maximum Force 0.002555 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.051053 0.000006 NO RMS Displacement 0.006718 0.000004 NO Predicted change in Energy=-5.116742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183512 5.355969 7.718662 2 9 0 -0.349460 7.443124 1.437401 3 9 0 2.945373 10.159511 4.811361 4 8 0 2.700520 5.930911 5.035380 5 1 0 1.753097 5.741749 4.987408 6 7 0 5.196335 6.061044 1.656922 7 7 0 4.920235 8.130287 2.527726 8 7 0 4.746128 7.186282 3.480591 9 7 0 1.870318 7.728010 8.746949 10 7 0 -0.082325 9.145263 15.957389 11 6 0 5.186816 7.405300 1.456120 12 6 0 4.910714 5.962347 2.943137 13 6 0 4.397048 7.547420 4.832233 14 6 0 2.891893 7.322038 5.128871 15 6 0 2.003238 8.107048 4.109205 16 6 0 1.184088 7.408649 3.215877 17 6 0 0.434141 8.127193 2.296085 18 6 0 0.427050 9.522980 2.276784 19 6 0 1.265150 10.212474 3.138243 20 6 0 2.043307 9.498581 4.011137 21 6 0 2.539593 7.845200 6.466484 22 6 0 2.188577 7.123618 7.590648 23 6 0 1.759598 5.502888 9.341147 24 6 0 1.636129 6.849625 9.727505 25 6 0 1.270454 7.318252 11.073114 26 6 0 1.112505 6.427192 12.143493 27 6 0 0.764506 6.891265 13.402542 28 6 0 0.569997 8.263985 13.607804 29 6 0 0.728090 9.164383 12.544308 30 6 0 1.075744 8.689977 11.290133 31 6 0 0.210539 8.746780 14.905069 32 1 0 5.389538 7.864256 0.497554 33 1 0 4.814670 5.053636 3.519481 34 1 0 1.153211 6.326180 3.179888 35 1 0 -0.277847 10.024366 1.613170 36 1 0 2.550785 8.923096 6.592179 37 1 0 1.609584 4.619783 9.947653 38 1 0 1.265439 5.362072 12.007519 39 1 0 0.644717 6.197202 14.227077 40 1 0 0.577392 10.226173 12.706143 41 1 0 1.199519 9.378385 10.461758 42 1 0 4.651341 8.596323 4.969005 43 1 0 4.973742 6.935180 5.529844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087059 0.000000 3 F 5.666291 5.442269 0.000000 4 O 2.792465 4.953244 4.241603 0.000000 5 H 2.791744 4.462956 4.579206 0.967313 0.000000 6 N 6.805801 5.719631 5.640456 4.202381 4.801038 7 N 6.490941 5.425006 3.637693 4.006584 4.667538 8 N 5.279990 5.495963 3.722063 2.859692 3.649028 9 N 2.604236 7.644479 4.749399 4.206489 4.253601 10 N 9.347159 14.621856 11.594378 11.720348 11.631558 11 C 7.241480 5.536437 4.885425 4.600716 5.198829 12 C 5.532718 5.668278 4.996900 3.043588 3.768057 13 C 4.246607 5.836531 2.988447 2.352143 3.205464 14 C 3.327800 4.914059 2.855682 1.407338 1.952993 15 C 4.541929 3.621398 2.365004 2.465680 2.535438 16 C 5.048507 2.348603 3.635235 2.791750 2.498129 17 C 6.335955 1.348822 4.094290 4.178979 3.830562 18 C 7.075534 2.373464 3.629216 5.067690 4.837725 19 C 6.738640 3.628929 2.371767 4.898081 4.862600 20 C 5.561172 4.071161 1.375104 3.769519 3.892443 21 C 2.809095 5.813774 2.874043 2.395508 2.689005 22 C 1.772286 6.663795 4.184952 2.866013 2.979272 23 C 1.683373 8.407250 6.603724 4.428111 4.360292 24 C 2.562437 8.545211 6.069427 4.898265 4.869249 25 C 3.992064 9.771728 7.077263 6.357990 6.305087 26 C 4.676932 10.853104 8.429103 7.300229 7.217322 27 C 6.056170 12.029550 9.447011 8.641749 8.550625 28 C 6.763281 12.232658 9.306602 9.136127 9.059394 29 C 6.317367 11.291024 8.105868 8.410102 8.358935 30 C 5.009807 10.033054 6.901415 7.026683 6.991080 31 C 8.187470 13.542200 10.552633 10.561244 10.477103 32 H 8.289421 5.830674 5.463612 5.617874 6.155284 33 H 4.964627 6.059122 5.588666 2.745395 3.464324 34 H 4.754293 2.557703 4.535193 2.448113 1.992122 35 H 8.070270 2.588210 4.542669 6.110530 5.818163 36 H 3.758757 6.097005 2.203573 3.376273 3.651378 37 H 2.416560 9.177880 7.671663 5.199963 5.087576 38 H 4.386022 10.893396 8.810352 7.140992 7.047264 39 H 6.740551 12.888620 10.471324 9.422554 9.317050 40 H 7.153563 11.644267 8.242534 9.044200 9.003955 41 H 4.967157 9.358610 5.965329 6.601792 6.595458 42 H 4.914336 6.229776 2.319210 3.303715 4.068016 43 H 3.882038 6.733689 3.876442 2.533888 3.477221 6 7 8 9 10 6 N 0.000000 7 N 2.261924 0.000000 8 N 2.189661 1.352557 0.000000 9 N 8.006850 6.938483 6.024806 0.000000 10 N 15.552492 14.367032 13.521170 7.603411 0.000000 11 C 1.359205 1.320988 2.083424 8.016201 15.526690 12 C 1.321238 2.207401 1.346834 6.785706 14.297977 13 C 3.595938 2.433970 1.441948 4.662829 12.099048 14 C 4.353732 3.396084 2.484642 3.781391 11.376595 15 C 4.516158 3.318205 2.960812 4.655106 12.075054 16 C 4.510488 3.866925 3.578778 5.582621 12.921523 17 C 5.230296 4.492072 4.569639 6.620846 13.708917 18 C 5.925817 4.710762 5.056060 6.867895 13.695294 19 C 5.906175 4.250633 4.625175 6.164120 12.933875 20 C 5.224995 3.514178 3.596310 5.058929 12.139031 21 C 5.776970 4.611133 3.770747 2.379534 9.931862 22 C 6.736823 5.840250 4.841236 1.342985 8.902044 23 C 8.436232 7.957108 6.789647 2.305754 7.773945 24 C 8.856141 8.016375 6.986370 1.337122 6.858170 25 C 10.278997 9.327591 8.351295 2.436961 5.387404 26 C 11.259658 10.481522 9.424718 3.715228 4.833356 27 C 12.581334 11.707556 10.695114 4.857727 3.510679 28 C 13.003058 11.904224 11.007359 5.060238 2.592822 29 C 12.170912 10.907582 10.109821 4.217557 3.508028 30 C 10.802283 9.585048 8.759096 2.832757 4.830288 31 C 14.407801 13.257447 12.390538 6.458730 1.162727 32 H 2.152449 2.100623 3.126041 8.969726 16.449582 33 H 2.151666 3.234271 2.134102 6.568707 13.979396 34 H 4.328577 4.227362 3.706650 5.785459 13.142994 35 H 6.758440 5.607496 6.064842 7.796068 14.372462 36 H 6.288644 4.771018 4.185455 2.556228 9.730867 37 H 9.147580 8.850952 7.632019 3.342267 7.710995 38 H 11.093934 10.530291 9.388900 4.073679 5.632980 39 H 13.369538 12.605224 11.544991 5.820419 3.494801 40 H 12.679440 11.262912 10.570246 4.856716 3.489153 41 H 10.222740 8.851572 8.131448 2.472706 5.647958 42 H 4.206489 2.499867 2.052456 4.770841 11.977208 43 H 3.976580 3.231695 2.077089 4.539778 11.797540 11 12 13 14 15 11 C 0.000000 12 C 2.090350 0.000000 13 C 3.470168 2.518926 0.000000 14 C 4.331593 3.271365 1.550575 0.000000 15 C 4.203150 3.796429 2.562475 1.563862 0.000000 16 C 4.372480 4.006734 3.599302 2.565861 1.398858 17 C 4.880020 5.014473 4.740550 3.835817 2.397890 18 C 5.273844 5.764146 5.118011 4.365088 2.801250 19 C 5.107761 5.602837 4.447572 3.868270 2.433179 20 C 4.559778 4.676280 3.165647 2.589742 1.395560 21 C 5.683753 4.645571 2.491905 1.478859 2.431668 22 C 6.833829 5.509804 3.558906 2.567951 3.622421 23 C 8.805603 7.146690 5.609507 4.725958 5.849294 24 C 9.018423 7.585369 5.663327 4.790361 5.768984 25 C 10.384220 9.010355 6.984032 6.161421 7.046645 26 C 11.479400 9.964387 8.093062 7.291906 8.256216 27 C 12.749041 11.289512 9.331457 8.553653 9.454031 28 C 13.027500 11.741996 9.600543 8.841423 9.607403 29 C 12.079839 10.951249 8.692061 7.941346 8.596216 30 C 10.735880 9.582239 7.351256 6.567405 7.264006 31 C 14.402677 13.150381 10.973939 10.236874 10.962377 32 H 1.081936 3.134869 4.458123 5.289737 4.956812 33 H 3.150599 1.080349 2.848980 3.381251 4.192285 34 H 4.517283 3.782494 3.839811 2.795225 2.181207 35 H 6.061907 6.722349 6.192921 5.450686 3.887114 36 H 5.969209 5.258403 2.898031 2.195680 2.670375 37 H 9.626101 7.858955 6.519856 5.671610 6.812008 38 H 11.440454 9.788329 8.128189 7.335027 8.394201 39 H 13.608361 12.065703 10.206183 9.438878 10.385780 40 H 12.480670 11.501051 9.152264 8.438363 8.968337 41 H 10.044556 9.053836 6.728163 5.960904 6.528184 42 H 3.747750 3.333053 1.087921 2.178306 2.826853 43 H 4.106292 2.764314 1.092737 2.155118 3.495051 16 17 18 19 20 16 C 0.000000 17 C 1.387351 0.000000 18 C 2.434214 1.395938 0.000000 19 C 2.806070 2.397541 1.385614 0.000000 20 C 2.395519 2.722411 2.370836 1.370079 0.000000 21 C 3.548862 4.680243 4.983109 4.278479 3.001449 22 C 4.497651 5.667240 6.090737 5.497060 4.298192 23 C 6.440658 7.633919 8.236629 7.803891 6.667463 24 C 6.551194 7.635637 8.007618 7.407075 6.313448 25 C 7.858232 8.853815 9.107556 8.446226 7.431195 26 C 8.981687 10.016068 10.363672 9.769656 8.742713 27 C 10.208422 11.179895 11.437758 10.799857 9.830154 28 C 10.445135 11.313361 11.401645 10.671998 9.787282 29 C 9.503166 10.304768 10.278194 9.479504 8.640399 30 C 8.176011 9.034449 9.074975 8.295010 7.387408 31 C 11.805744 12.626177 12.653970 11.904565 11.072579 32 H 5.028187 5.278239 5.526600 5.431200 5.119916 33 H 4.338132 5.489307 6.385182 6.273600 5.261152 34 H 1.083507 2.131154 3.400358 3.888128 3.398142 35 H 3.398220 2.138356 1.090253 2.177630 3.378529 36 H 3.944721 4.854901 4.846932 3.904488 2.692674 37 H 7.299015 8.498828 9.180520 8.818440 7.696298 38 H 9.027074 10.131580 10.616179 10.108930 9.036477 39 H 11.090764 12.087918 12.406357 11.809724 10.826846 40 H 9.918249 10.620524 10.454120 9.592597 8.847679 41 H 7.508854 8.296354 8.222616 7.371152 6.506684 42 H 4.062742 5.014914 5.094251 4.174916 2.921202 43 H 4.465433 5.699655 6.160480 5.496732 4.179107 21 22 23 24 25 21 C 0.000000 22 C 1.381173 0.000000 23 C 3.789262 2.423848 0.000000 24 C 3.527275 2.224056 1.406491 0.000000 25 C 4.807226 3.606715 2.556270 1.471052 0.000000 26 C 6.022935 4.729834 3.020961 2.507913 1.401659 27 C 7.222868 5.988328 4.405987 3.777216 2.421681 28 C 7.419780 6.334540 5.219499 4.265416 2.794585 29 C 6.477787 5.553061 4.973006 3.757262 2.422142 30 C 5.111173 4.168701 3.797860 2.478454 1.402369 31 C 8.800400 7.749067 6.624171 5.695496 4.224689 32 H 6.614429 7.817076 9.846911 10.015465 11.362545 33 H 4.653347 5.268358 6.589924 7.201962 8.645653 34 H 3.877008 4.600293 6.245529 6.586234 7.956190 35 H 6.020083 7.087160 9.182407 8.921027 9.960464 36 H 1.085258 2.089559 4.458770 3.868611 4.928849 37 H 4.835986 3.487103 1.081770 2.240840 2.943366 38 H 6.204229 4.843963 2.715430 2.747488 2.167897 39 H 8.156792 6.876331 5.059381 4.653461 3.405258 40 H 6.960790 6.195970 5.918634 4.625396 3.406336 41 H 4.484268 3.782258 4.072952 2.669155 2.150102 42 H 2.695573 3.886784 6.086638 5.897947 7.093942 43 H 2.762338 3.469808 5.187313 5.363519 6.677494 26 27 28 29 30 26 C 0.000000 27 C 1.386244 0.000000 28 C 2.410878 1.401544 0.000000 29 C 2.792963 2.430012 1.402403 0.000000 30 C 2.418630 2.791864 2.410155 1.385236 0.000000 31 C 3.717571 2.451000 1.430104 2.452640 3.717468 32 H 12.489437 13.743229 13.973775 12.982438 11.652055 33 H 9.485055 10.837694 11.406044 10.725944 9.358717 34 H 8.964266 10.245636 10.622459 9.794308 8.448053 35 H 11.214296 12.243044 12.152737 11.010961 9.861867 36 H 6.254220 7.328040 7.319627 6.229629 4.929591 37 H 2.887131 4.220195 5.268553 5.307828 4.318995 38 H 1.084600 2.129660 3.386096 3.877429 3.409630 39 H 2.147800 1.084404 2.158860 3.412159 3.876255 40 H 3.877522 3.411978 2.159451 1.084573 2.147867 41 H 3.397844 3.875980 3.396438 2.145940 1.084173 42 H 8.288653 9.441359 9.560160 8.549842 7.262942 43 H 7.675125 8.927428 9.295812 8.496917 7.173188 31 32 33 34 35 31 C 0.000000 32 H 15.335493 0.000000 33 H 12.824545 4.166786 0.000000 34 H 12.009487 5.244717 3.891141 0.000000 35 H 13.362085 6.166841 7.367219 4.263697 0.000000 36 H 8.637822 6.806182 5.435014 4.510090 5.831337 37 H 6.600410 10.682650 7.195985 6.994476 10.111158 38 H 4.578740 12.479920 9.205377 8.880832 11.496139 39 H 2.673674 14.621634 11.547678 11.059637 13.213969 40 H 2.675529 13.333605 11.362413 10.309754 11.127723 41 H 4.595652 10.914861 8.942482 7.895804 8.994299 42 H 10.884334 4.590722 3.831244 4.537776 6.131708 43 H 10.670747 5.134200 2.758092 4.526547 7.243106 36 37 38 39 40 36 H 0.000000 37 H 5.537469 0.000000 38 H 6.607490 2.216411 0.000000 39 H 8.327981 4.661833 2.451362 0.000000 40 H 6.555368 6.332953 4.961951 4.307015 0.000000 41 H 4.123936 4.803827 4.304009 4.960379 2.478518 42 H 2.674661 7.060601 8.453721 10.369220 8.894761 43 H 3.309242 6.016282 7.628005 9.743045 9.036470 41 42 43 41 H 0.000000 42 H 6.534296 0.000000 43 H 6.673663 1.782660 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3146918 0.0583790 0.0551804 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6313080630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= 0.004050 -0.002935 0.002929 Rot= 1.000000 0.000101 -0.000009 -0.000169 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2709 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3206 992. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54720219 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 0.000004022 -0.000123107 0.000142146 2 9 0.000057316 -0.000015443 0.000103944 3 9 -0.000139477 0.000142813 -0.000211745 4 8 -0.000267662 -0.000365944 0.000061441 5 1 0.000220558 -0.000011437 -0.000154167 6 7 -0.000118413 -0.000489335 -0.000026587 7 7 -0.000258778 0.000503750 0.000079222 8 7 0.000134141 0.000021155 -0.000381589 9 7 0.000007500 0.000031360 -0.000337404 10 7 -0.000013846 -0.000151152 0.000190626 11 6 0.000101995 -0.000157769 0.000778162 12 6 0.000041673 0.000001516 -0.000417453 13 6 0.000128458 -0.000036617 0.000031218 14 6 0.000202779 0.000527758 -0.000140739 15 6 -0.000212620 -0.000513325 -0.000210251 16 6 0.000090838 0.000162950 0.000010503 17 6 -0.000042013 -0.000343088 -0.000146408 18 6 0.000069628 0.000485625 0.000042996 19 6 0.000134188 -0.000333465 0.000100290 20 6 -0.000140809 0.000612981 0.000107704 21 6 -0.000016952 0.000018255 0.000076839 22 6 -0.000023586 0.000178938 0.000130149 23 6 -0.000007183 0.000135340 0.000060168 24 6 0.000030509 -0.000313865 0.000069831 25 6 0.000004839 -0.000009338 0.000056871 26 6 -0.000005509 -0.000139389 0.000059340 27 6 0.000014083 -0.000136583 0.000029687 28 6 -0.000002725 -0.000197624 0.000148240 29 6 0.000001932 0.000174275 -0.000067172 30 6 -0.000029628 0.000142158 0.000106753 31 6 0.000039252 0.000320295 -0.000407163 32 1 -0.000040055 -0.000030723 0.000102330 33 1 0.000031228 0.000055894 -0.000043618 34 1 -0.000014096 0.000000930 0.000039522 35 1 -0.000002227 -0.000025844 0.000044414 36 1 0.000033670 -0.000065032 0.000016061 37 1 0.000000607 0.000018967 -0.000027347 38 1 -0.000022670 0.000067981 0.000032346 39 1 0.000014159 -0.000005828 -0.000054007 40 1 0.000016021 -0.000020418 -0.000033015 41 1 -0.000016431 -0.000001592 0.000059071 42 1 -0.000001223 -0.000156720 0.000061388 43 1 -0.000003496 0.000040693 -0.000082593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778162 RMS 0.000187541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589406 RMS 0.000136102 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -4.32D-05 DEPred=-5.12D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 2.2753D-01 1.1929D-01 Trust test= 8.44D-01 RLast= 3.98D-02 DXMaxT set to 1.35D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00826 0.01083 0.01141 0.01180 Eigenvalues --- 0.01295 0.01448 0.01555 0.01641 0.01689 Eigenvalues --- 0.01707 0.01785 0.01821 0.01960 0.02029 Eigenvalues --- 0.02066 0.02067 0.02097 0.02122 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02204 0.02206 0.02247 0.02279 0.02315 Eigenvalues --- 0.02346 0.02445 0.02473 0.02510 0.02620 Eigenvalues --- 0.03277 0.04469 0.05480 0.06744 0.07261 Eigenvalues --- 0.07870 0.08424 0.09394 0.11937 0.12873 Eigenvalues --- 0.15739 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16041 Eigenvalues --- 0.16176 0.17279 0.19285 0.22026 0.22134 Eigenvalues --- 0.22863 0.22999 0.23467 0.23518 0.23614 Eigenvalues --- 0.23743 0.23999 0.24422 0.24869 0.24975 Eigenvalues --- 0.24995 0.24999 0.25203 0.25424 0.25835 Eigenvalues --- 0.26644 0.27506 0.28170 0.31582 0.32135 Eigenvalues --- 0.34264 0.34350 0.34945 0.35087 0.35179 Eigenvalues --- 0.35323 0.35363 0.35392 0.35439 0.35528 Eigenvalues --- 0.35564 0.35781 0.35795 0.35882 0.36919 Eigenvalues --- 0.39601 0.41006 0.41586 0.42338 0.42487 Eigenvalues --- 0.43237 0.43577 0.44278 0.45375 0.45431 Eigenvalues --- 0.46558 0.46623 0.46650 0.47144 0.47969 Eigenvalues --- 0.48724 0.49821 0.51397 0.51773 0.52347 Eigenvalues --- 0.53623 0.53984 0.54133 0.55780 0.56657 Eigenvalues --- 0.59471 0.64052 1.26297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.76202030D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93829 -0.02854 0.15482 -0.06458 Iteration 1 RMS(Cart)= 0.00576745 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34913 0.00014 0.00001 0.00060 0.00061 3.34975 R2 3.18111 -0.00001 0.00007 0.00035 0.00041 3.18153 R3 2.54890 -0.00009 0.00002 -0.00040 -0.00038 2.54853 R4 2.59857 -0.00015 -0.00008 -0.00044 -0.00053 2.59804 R5 1.82796 -0.00021 0.00004 -0.00019 -0.00016 1.82780 R6 2.65948 0.00039 -0.00007 0.00097 0.00090 2.66038 R7 2.56853 0.00016 -0.00001 0.00020 0.00019 2.56871 R8 2.49678 -0.00048 -0.00002 -0.00047 -0.00049 2.49628 R9 2.55596 -0.00031 -0.00005 -0.00016 -0.00021 2.55575 R10 2.49631 -0.00009 0.00000 -0.00013 -0.00013 2.49618 R11 2.54515 0.00018 0.00002 0.00025 0.00027 2.54542 R12 2.72489 -0.00009 0.00003 -0.00030 -0.00027 2.72462 R13 2.53787 -0.00013 0.00004 -0.00038 -0.00034 2.53753 R14 2.52679 0.00023 0.00008 0.00029 0.00038 2.52717 R15 2.19724 0.00012 -0.00000 0.00006 0.00005 2.19729 R16 2.04456 -0.00011 -0.00001 -0.00016 -0.00016 2.04440 R17 2.04156 -0.00007 -0.00000 -0.00009 -0.00010 2.04147 R18 2.93016 -0.00003 -0.00005 -0.00015 -0.00020 2.92996 R19 2.05587 -0.00014 0.00005 -0.00027 -0.00022 2.05566 R20 2.06497 -0.00008 0.00004 -0.00016 -0.00012 2.06485 R21 2.95527 0.00027 -0.00014 0.00087 0.00072 2.95600 R22 2.79464 0.00020 0.00003 0.00035 0.00038 2.79502 R23 2.64346 -0.00013 0.00002 -0.00024 -0.00021 2.64324 R24 2.63723 0.00059 -0.00023 0.00114 0.00091 2.63814 R25 2.62171 -0.00005 0.00001 -0.00004 -0.00003 2.62169 R26 2.04753 -0.00000 -0.00002 0.00005 0.00004 2.04757 R27 2.63794 0.00028 -0.00006 0.00065 0.00059 2.63853 R28 2.61843 -0.00015 0.00002 -0.00066 -0.00063 2.61780 R29 2.06028 -0.00004 0.00000 -0.00011 -0.00010 2.06018 R30 2.58907 -0.00029 0.00006 -0.00068 -0.00061 2.58846 R31 2.61004 0.00014 0.00019 0.00003 0.00022 2.61026 R32 2.05084 -0.00006 0.00003 -0.00017 -0.00014 2.05070 R33 2.65788 -0.00017 -0.00005 -0.00046 -0.00051 2.65737 R34 2.04425 -0.00003 0.00001 -0.00008 -0.00007 2.04418 R35 2.77988 0.00013 -0.00001 0.00025 0.00024 2.78013 R36 2.64875 0.00008 -0.00001 0.00013 0.00012 2.64887 R37 2.65009 0.00015 -0.00007 0.00034 0.00027 2.65036 R38 2.61962 -0.00007 0.00005 -0.00022 -0.00017 2.61945 R39 2.04960 -0.00007 0.00001 -0.00010 -0.00010 2.04950 R40 2.64853 0.00011 -0.00005 0.00025 0.00020 2.64873 R41 2.04923 -0.00004 0.00001 -0.00005 -0.00005 2.04918 R42 2.65016 0.00007 -0.00002 0.00012 0.00010 2.65026 R43 2.70251 -0.00015 0.00003 -0.00028 -0.00025 2.70226 R44 2.61772 -0.00013 0.00006 -0.00028 -0.00022 2.61749 R45 2.04955 -0.00003 -0.00000 -0.00001 -0.00002 2.04953 R46 2.04879 -0.00005 0.00002 -0.00010 -0.00009 2.04871 A1 1.55409 0.00005 0.00018 -0.00028 -0.00010 1.55398 A2 1.90687 0.00012 -0.00008 0.00033 0.00025 1.90712 A3 1.78870 -0.00041 -0.00013 -0.00063 -0.00075 1.78795 A4 1.78690 -0.00054 -0.00014 -0.00088 -0.00102 1.78589 A5 1.91495 0.00029 0.00006 0.00043 0.00049 1.91543 A6 2.11383 -0.00026 -0.00007 -0.00058 -0.00065 2.11317 A7 2.25395 -0.00003 0.00000 0.00014 0.00014 2.25409 A8 1.95763 0.00008 0.00023 -0.00015 0.00008 1.95771 A9 2.00905 0.00057 0.00017 0.00096 0.00112 2.01017 A10 2.15210 -0.00026 -0.00009 -0.00040 -0.00049 2.15161 A11 2.12201 -0.00030 -0.00007 -0.00054 -0.00061 2.12139 A12 1.92517 0.00009 0.00004 0.00012 0.00016 1.92533 A13 2.21603 -0.00006 -0.00005 -0.00003 -0.00009 2.21595 A14 2.14198 -0.00003 0.00002 -0.00009 -0.00007 2.14191 A15 1.95835 -0.00016 0.00006 -0.00047 -0.00041 1.95794 A16 1.87835 0.00007 -0.00026 0.00067 0.00041 1.87876 A17 1.90746 0.00002 0.00022 -0.00024 -0.00002 1.90744 A18 1.92089 0.00004 -0.00018 0.00032 0.00014 1.92103 A19 1.88465 0.00007 0.00016 -0.00010 0.00006 1.88470 A20 1.91407 -0.00005 -0.00001 -0.00017 -0.00018 1.91389 A21 1.83689 -0.00016 0.00024 -0.00126 -0.00101 1.83588 A22 1.95584 -0.00010 -0.00010 -0.00083 -0.00093 1.95491 A23 1.95776 0.00012 0.00080 -0.00073 0.00007 1.95783 A24 1.93253 0.00022 -0.00049 0.00139 0.00090 1.93343 A25 1.93142 -0.00004 -0.00021 0.00065 0.00043 1.93186 A26 1.85126 -0.00004 -0.00025 0.00082 0.00057 1.85183 A27 2.09270 -0.00027 0.00018 -0.00091 -0.00073 2.09196 A28 2.12942 0.00038 -0.00032 0.00112 0.00080 2.13022 A29 2.05982 -0.00011 0.00013 -0.00017 -0.00004 2.05977 A30 2.07299 0.00013 -0.00001 0.00053 0.00052 2.07351 A31 2.13730 -0.00008 -0.00001 -0.00039 -0.00040 2.13690 A32 2.07145 -0.00004 0.00003 -0.00014 -0.00011 2.07134 A33 2.06398 -0.00007 0.00004 -0.00014 -0.00010 2.06389 A34 2.08904 0.00012 0.00000 0.00032 0.00032 2.08936 A35 2.12914 -0.00006 -0.00006 -0.00018 -0.00024 2.12890 A36 2.07817 -0.00006 -0.00002 -0.00075 -0.00077 2.07741 A37 2.06182 0.00002 -0.00001 0.00041 0.00040 2.06222 A38 2.14201 0.00004 0.00002 0.00032 0.00034 2.14235 A39 2.07186 0.00020 0.00009 0.00152 0.00161 2.07347 A40 2.04563 0.00037 -0.00017 0.00149 0.00131 2.04695 A41 2.08622 -0.00027 0.00033 -0.00064 -0.00031 2.08591 A42 2.15079 -0.00010 -0.00015 -0.00091 -0.00107 2.14972 A43 2.22927 0.00036 0.00068 0.00017 0.00085 2.23011 A44 2.04167 -0.00017 -0.00037 0.00012 -0.00025 2.04142 A45 2.01225 -0.00019 -0.00030 -0.00029 -0.00059 2.01165 A46 1.96708 -0.00011 -0.00026 0.00016 -0.00010 1.96698 A47 2.19025 0.00024 0.00042 0.00003 0.00045 2.19070 A48 2.12456 -0.00014 -0.00014 -0.00025 -0.00040 2.12416 A49 1.95027 0.00001 -0.00008 0.00010 0.00002 1.95029 A50 2.09908 -0.00002 0.00005 -0.00008 -0.00003 2.09905 A51 2.23380 0.00000 0.00003 -0.00002 0.00001 2.23381 A52 1.99566 -0.00003 -0.00006 0.00017 0.00010 1.99576 A53 2.10025 0.00005 0.00001 -0.00010 -0.00009 2.10017 A54 2.18723 -0.00001 0.00005 -0.00007 -0.00002 2.18721 A55 2.12237 -0.00005 0.00006 -0.00018 -0.00012 2.12225 A56 2.08022 0.00003 -0.00002 0.00013 0.00011 2.08033 A57 2.08060 0.00002 -0.00003 0.00005 0.00001 2.08061 A58 2.10488 -0.00003 0.00003 -0.00005 -0.00001 2.10487 A59 2.10909 0.00004 -0.00004 0.00012 0.00009 2.10918 A60 2.06919 -0.00001 0.00000 -0.00008 -0.00007 2.06912 A61 2.08948 -0.00004 0.00001 -0.00009 -0.00008 2.08940 A62 2.09908 -0.00002 0.00004 -0.00013 -0.00009 2.09899 A63 2.09461 0.00006 -0.00005 0.00022 0.00017 2.09479 A64 2.09685 0.00009 -0.00005 0.00021 0.00017 2.09702 A65 2.09253 0.00004 -0.00002 -0.00002 -0.00004 2.09250 A66 2.09380 -0.00013 0.00007 -0.00020 -0.00013 2.09367 A67 2.08863 -0.00007 0.00004 -0.00018 -0.00013 2.08850 A68 2.09409 0.00007 -0.00005 0.00022 0.00017 2.09426 A69 2.10047 0.00000 0.00000 -0.00005 -0.00004 2.10043 A70 2.10592 0.00003 -0.00000 0.00005 0.00005 2.10597 A71 2.07944 0.00003 -0.00003 0.00008 0.00005 2.07949 A72 2.09782 -0.00005 0.00003 -0.00013 -0.00010 2.09772 A73 3.14712 -0.00046 0.00296 -0.00856 -0.00560 3.14152 A74 3.14103 0.00002 0.00018 0.00066 0.00084 3.14187 D1 -0.00639 -0.00000 -0.00106 0.00098 -0.00007 -0.00646 D2 3.08094 -0.00003 -0.00082 -0.00029 -0.00110 3.07984 D3 0.00118 -0.00001 0.00109 -0.00116 -0.00007 0.00112 D4 3.13485 -0.00000 0.00030 -0.00048 -0.00018 3.13467 D5 -2.89359 0.00003 0.00065 0.00337 0.00402 -2.88957 D6 -0.79196 0.00014 0.00016 0.00381 0.00396 -0.78799 D7 1.28825 0.00011 0.00032 0.00378 0.00410 1.29235 D8 0.00346 -0.00010 -0.00081 -0.00180 -0.00261 0.00086 D9 3.13561 0.00002 0.00019 0.00030 0.00049 3.13610 D10 -0.00485 0.00004 0.00025 0.00075 0.00100 -0.00385 D11 3.13791 0.00005 0.00024 0.00093 0.00116 3.13907 D12 -0.00246 -0.00008 -0.00078 -0.00144 -0.00221 -0.00467 D13 -3.11413 -0.00006 -0.00052 -0.00089 -0.00141 -3.11553 D14 -0.00066 0.00011 0.00100 0.00204 0.00303 0.00237 D15 -3.13298 -0.00001 0.00001 -0.00003 -0.00001 -3.13300 D16 0.00486 0.00003 0.00034 0.00044 0.00078 0.00564 D17 -3.13784 0.00002 0.00035 0.00027 0.00062 -3.13721 D18 3.11342 -0.00000 0.00005 -0.00018 -0.00013 3.11329 D19 -0.02928 -0.00001 0.00007 -0.00035 -0.00029 -0.02956 D20 1.78164 -0.00000 -0.00059 0.00046 -0.00013 1.78151 D21 -0.33408 -0.00001 -0.00023 -0.00009 -0.00032 -0.33440 D22 -2.41159 -0.00001 -0.00020 -0.00013 -0.00033 -2.41193 D23 -1.32362 0.00001 -0.00028 0.00113 0.00085 -1.32278 D24 2.84384 0.00001 0.00008 0.00058 0.00066 2.84449 D25 0.76633 0.00001 0.00011 0.00054 0.00064 0.76697 D26 0.01001 0.00001 0.00071 -0.00051 0.00020 0.01020 D27 -3.07964 0.00003 0.00046 0.00069 0.00115 -3.07849 D28 -0.00925 -0.00002 0.00013 -0.00039 -0.00025 -0.00950 D29 -3.14058 -0.00001 -0.00021 0.00005 -0.00016 -3.14073 D30 1.13595 -0.00004 0.00138 0.00334 0.00472 1.14068 D31 -0.98096 0.00006 0.00162 0.00434 0.00596 -0.97500 D32 -3.02862 -0.00001 0.00237 0.00206 0.00443 -3.02419 D33 -3.05614 -0.00002 0.00098 0.00409 0.00507 -3.05107 D34 1.11013 0.00008 0.00122 0.00509 0.00630 1.11644 D35 -0.93753 0.00001 0.00197 0.00281 0.00477 -0.93276 D36 -0.96726 -0.00001 0.00096 0.00400 0.00497 -0.96229 D37 -3.08417 0.00009 0.00120 0.00500 0.00620 -3.07797 D38 1.15135 0.00002 0.00195 0.00272 0.00467 1.15603 D39 -0.03832 0.00003 0.00175 -0.00658 -0.00483 -0.04315 D40 -3.12510 0.00001 0.00198 -0.00730 -0.00532 -3.13042 D41 2.00679 -0.00009 0.00167 -0.00777 -0.00610 2.00070 D42 -1.07999 -0.00011 0.00190 -0.00849 -0.00659 -1.08657 D43 -2.18013 -0.00004 0.00099 -0.00573 -0.00473 -2.18487 D44 1.01627 -0.00006 0.00122 -0.00645 -0.00523 1.01105 D45 0.11231 0.00002 0.00121 0.00109 0.00230 0.11461 D46 -3.02494 -0.00001 0.00127 -0.00031 0.00096 -3.02397 D47 -1.93329 0.00017 0.00054 0.00270 0.00324 -1.93005 D48 1.21264 0.00014 0.00060 0.00130 0.00190 1.21455 D49 2.25291 -0.00005 0.00140 0.00018 0.00157 2.25449 D50 -0.88434 -0.00009 0.00146 -0.00122 0.00024 -0.88410 D51 -3.11011 -0.00001 0.00016 -0.00047 -0.00030 -3.11041 D52 -0.02691 0.00000 0.00021 -0.00043 -0.00022 -0.02713 D53 -0.02117 0.00002 -0.00007 0.00027 0.00020 -0.02097 D54 3.06203 0.00004 -0.00002 0.00030 0.00028 3.06231 D55 0.04914 0.00004 -0.00008 0.00192 0.00184 0.05098 D56 -3.12805 -0.00001 0.00007 -0.00015 -0.00008 -3.12812 D57 -3.03863 0.00003 0.00015 0.00123 0.00138 -3.03725 D58 0.06737 -0.00003 0.00030 -0.00084 -0.00054 0.06683 D59 3.13866 0.00002 0.00029 -0.00001 0.00028 3.13894 D60 -0.05175 -0.00001 -0.00019 0.00011 -0.00008 -0.05183 D61 0.05323 0.00000 0.00025 -0.00004 0.00022 0.05345 D62 -3.13718 -0.00002 -0.00023 0.00009 -0.00014 -3.13732 D63 -3.10981 -0.00003 -0.00027 0.00008 -0.00019 -3.11000 D64 0.08254 -0.00000 -0.00009 0.00050 0.00041 0.08294 D65 0.08129 0.00000 0.00022 -0.00003 0.00018 0.08147 D66 -3.00955 0.00003 0.00040 0.00038 0.00078 -3.00877 D67 -0.03554 -0.00001 0.00001 -0.00048 -0.00047 -0.03601 D68 3.05285 -0.00003 -0.00018 -0.00092 -0.00110 3.05175 D69 3.06669 -0.00002 -0.00013 -0.00114 -0.00126 3.06543 D70 -0.03852 0.00002 -0.00027 0.00094 0.00067 -0.03785 D71 0.07646 0.00004 0.00038 0.00044 0.00082 0.07728 D72 -3.12399 0.00001 0.00063 -0.00092 -0.00029 -3.12428 D73 -3.06941 0.00007 0.00032 0.00182 0.00214 -3.06727 D74 0.01332 0.00004 0.00057 0.00046 0.00103 0.01435 D75 0.00429 0.00001 -0.00096 0.00115 0.00020 0.00449 D76 3.13502 0.00001 -0.00060 0.00069 0.00009 3.13512 D77 -3.12861 0.00001 -0.00009 0.00041 0.00032 -3.12830 D78 0.00212 0.00000 0.00027 -0.00006 0.00021 0.00233 D79 -3.06093 -0.00002 0.00044 -0.00140 -0.00096 -3.06189 D80 0.08020 -0.00002 0.00038 -0.00117 -0.00079 0.07940 D81 0.09213 -0.00001 0.00006 -0.00091 -0.00085 0.09128 D82 -3.04994 -0.00001 0.00000 -0.00069 -0.00068 -3.05062 D83 -3.13903 0.00000 -0.00001 0.00016 0.00015 -3.13888 D84 0.00929 -0.00000 0.00001 0.00002 0.00003 0.00932 D85 0.00303 -0.00000 0.00005 -0.00006 -0.00001 0.00302 D86 -3.13183 -0.00001 0.00006 -0.00020 -0.00013 -3.13197 D87 3.13925 -0.00000 0.00001 -0.00011 -0.00011 3.13914 D88 -0.00099 -0.00000 0.00003 -0.00013 -0.00010 -0.00108 D89 -0.00280 0.00000 -0.00005 0.00010 0.00005 -0.00275 D90 3.14015 0.00000 -0.00002 0.00009 0.00006 3.14021 D91 -0.00108 0.00000 -0.00001 0.00001 0.00000 -0.00107 D92 -3.14050 -0.00000 -0.00000 -0.00007 -0.00008 -3.14057 D93 3.13394 0.00001 -0.00003 0.00015 0.00012 3.13406 D94 -0.00548 0.00000 -0.00002 0.00006 0.00004 -0.00544 D95 -0.00114 -0.00000 -0.00003 -0.00000 -0.00003 -0.00117 D96 3.14128 -0.00000 -0.00001 -0.00012 -0.00013 3.14115 D97 3.13829 0.00000 -0.00003 0.00008 0.00005 3.13833 D98 -0.00248 -0.00000 -0.00001 -0.00004 -0.00005 -0.00254 D99 0.00136 0.00000 0.00003 0.00005 0.00007 0.00143 D100 -3.14109 0.00000 0.00002 -0.00001 0.00001 -3.14109 D101 -3.14105 0.00000 0.00001 0.00016 0.00017 -3.14088 D102 -0.00032 0.00000 -0.00000 0.00011 0.00011 -0.00022 D103 0.00063 -0.00000 0.00001 -0.00010 -0.00008 0.00054 D104 3.14085 -0.00000 -0.00001 -0.00008 -0.00009 3.14075 D105 -3.14010 -0.00000 0.00002 -0.00004 -0.00002 -3.14012 D106 0.00012 -0.00000 -0.00000 -0.00002 -0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000589 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.025277 0.000006 NO RMS Displacement 0.005768 0.000004 NO Predicted change in Energy=-8.780182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183398 5.353325 7.721924 2 9 0 -0.338188 7.440590 1.427776 3 9 0 2.937669 10.161094 4.817067 4 8 0 2.697388 5.928373 5.034365 5 1 0 1.750012 5.740689 4.981556 6 7 0 5.189783 6.068600 1.651236 7 7 0 4.921367 8.134900 2.533523 8 7 0 4.744367 7.186062 3.480882 9 7 0 1.868875 7.726460 8.747426 10 7 0 -0.080139 9.144580 15.959766 11 6 0 5.187060 7.414221 1.458877 12 6 0 4.903794 5.964281 2.936657 13 6 0 4.396718 7.541404 4.834276 14 6 0 2.890825 7.319599 5.129296 15 6 0 2.003732 8.105768 4.108576 16 6 0 1.189683 7.407304 3.210825 17 6 0 0.440422 8.125364 2.290118 18 6 0 0.428948 9.521474 2.274112 19 6 0 1.262291 10.210479 3.140026 20 6 0 2.039807 9.498153 4.014262 21 6 0 2.537974 7.842284 6.467173 22 6 0 2.187028 7.121149 7.591788 23 6 0 1.760199 5.502035 9.344660 24 6 0 1.636037 6.848911 9.729324 25 6 0 1.270837 7.318987 11.074696 26 6 0 1.113244 6.428868 12.145995 27 6 0 0.765571 6.894071 13.404620 28 6 0 0.571013 8.267092 13.608542 29 6 0 0.728762 9.166627 12.544194 30 6 0 1.076040 8.691038 11.290493 31 6 0 0.211742 8.751083 14.905268 32 1 0 5.391631 7.877632 0.502947 33 1 0 4.804036 5.052922 3.508072 34 1 0 1.162359 6.324806 3.172349 35 1 0 -0.275656 10.022565 1.610054 36 1 0 2.549866 8.920056 6.593233 37 1 0 1.611026 4.619608 9.952295 38 1 0 1.266093 5.363658 12.011043 39 1 0 0.646015 6.200710 14.229747 40 1 0 0.578048 10.228567 12.704975 41 1 0 1.199461 9.378682 10.461489 42 1 0 4.654723 8.588502 4.976902 43 1 0 4.971142 6.923426 5.528592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094461 0.000000 3 F 5.667606 5.442396 0.000000 4 O 2.796040 4.950656 4.245100 0.000000 5 H 2.801338 4.458653 4.580127 0.967230 0.000000 6 N 6.811991 5.700066 5.642961 4.204433 4.799018 7 N 6.492545 5.419194 3.640754 4.008622 4.667183 8 N 5.282417 5.487476 3.728319 2.860981 3.647915 9 N 2.604294 7.650497 4.745259 4.207894 4.259013 10 N 9.346617 14.633827 11.588796 11.722757 11.638600 11 C 7.245346 5.525398 4.886974 4.603295 5.198391 12 C 5.538285 5.651069 5.001483 3.044650 3.765361 13 C 4.245584 5.833844 2.998649 2.351516 3.204577 14 C 3.329926 4.913493 2.858981 1.407814 1.953519 15 C 4.545823 3.621289 2.366128 2.465622 2.533785 16 C 5.055326 2.348353 3.635771 2.790288 2.495408 17 C 6.342451 1.348622 4.094619 4.177506 3.826949 18 C 7.080270 2.373786 3.628969 5.067069 4.834232 19 C 6.740488 3.628445 2.371033 4.897392 4.858819 20 C 5.563001 4.071650 1.374825 3.770457 3.890780 21 C 2.809812 5.816286 2.873932 2.396123 2.691587 22 C 1.772611 6.668868 4.183754 2.867681 2.984956 23 C 1.683593 8.416548 6.602451 4.431561 4.369639 24 C 2.562427 8.553557 6.065893 4.900663 4.876725 25 C 3.992202 9.780941 7.072045 6.360382 6.312447 26 C 4.677010 10.863261 8.424442 7.303102 7.225528 27 C 6.056167 12.040006 9.441266 8.644400 8.558471 28 C 6.763290 12.242581 9.299373 9.138248 9.066291 29 C 6.317557 11.300103 8.097946 8.411856 8.365017 30 C 5.010116 10.041755 6.894344 7.028530 6.997249 31 C 8.187345 13.552218 10.544696 10.563184 10.483741 32 H 8.293281 5.820407 5.463310 5.620703 6.155148 33 H 4.971371 6.039127 5.593765 2.744804 3.459948 34 H 4.762870 2.557371 4.535850 2.445522 1.989914 35 H 8.074881 2.589156 4.541980 6.109607 5.814191 36 H 3.758964 6.100133 2.201212 3.376684 3.653169 37 H 2.416714 9.188297 7.670633 5.203757 5.097489 38 H 4.386126 10.903802 8.806977 7.144337 7.056205 39 H 6.740428 12.899473 10.465890 9.425357 9.325206 40 H 7.153735 11.652790 8.233556 9.045525 9.009203 41 H 4.967580 9.366351 5.957603 6.603188 6.600589 42 H 4.910088 6.232428 2.333852 3.303142 4.067850 43 H 3.879103 6.728531 3.888929 2.530681 3.474736 6 7 8 9 10 6 N 0.000000 7 N 2.262758 0.000000 8 N 2.189685 1.352446 0.000000 9 N 8.008298 6.935208 6.024696 0.000000 10 N 15.555313 14.363095 13.521619 7.604444 0.000000 11 C 1.359303 1.320922 2.082435 8.014411 15.524603 12 C 1.320977 2.207807 1.346977 6.788302 14.302281 13 C 3.595810 2.433302 1.441805 4.662293 12.099130 14 C 4.352828 3.394975 2.484093 3.781637 11.377884 15 C 4.509933 3.315756 2.958199 4.656284 12.077762 16 C 4.497248 3.861813 3.571786 5.587227 12.929272 17 C 5.214871 4.487561 4.563348 6.625438 13.717473 18 C 5.914040 4.708685 5.053048 6.870171 13.700304 19 C 5.898885 4.250260 4.624730 6.162891 12.933831 20 C 5.221884 3.514888 3.597903 5.056773 12.137308 21 C 5.776789 4.608664 3.770508 2.379215 9.932765 22 C 6.739032 5.838693 4.841874 1.342804 8.902661 23 C 8.442264 7.957170 6.791547 2.305768 7.772682 24 C 8.859655 8.014157 6.987017 1.337322 6.858117 25 C 10.282179 9.324362 8.351592 2.437185 5.387191 26 C 11.264454 10.479121 9.425634 3.715508 4.831573 27 C 12.585590 11.704317 10.695637 4.857943 3.508388 28 C 13.005520 11.899542 11.007043 5.060354 2.592728 29 C 12.171895 10.902107 10.108974 4.217747 3.510119 30 C 10.803488 9.580207 8.758516 2.833054 4.831620 31 C 14.409926 13.252182 12.389939 6.458713 1.162755 32 H 2.152187 2.100136 3.124951 8.966833 16.445627 33 H 2.151335 3.234517 2.134148 6.573720 13.987190 34 H 4.312722 4.220744 3.696990 5.791829 13.153439 35 H 6.745855 5.605812 6.061879 7.798280 14.377875 36 H 6.286756 4.766732 4.184412 2.555183 9.731355 37 H 9.155034 8.851769 7.634376 3.342264 7.708768 38 H 11.100356 10.529207 9.390591 4.073988 5.630285 39 H 13.374686 12.602436 11.545801 5.820580 3.490936 40 H 12.679060 11.256389 10.568772 4.856847 3.493123 41 H 10.222518 8.846029 8.130364 2.473048 5.650064 42 H 4.206691 2.499391 2.052547 4.766646 11.972946 43 H 3.976484 3.231189 2.076902 4.542005 11.800777 11 12 13 14 15 11 C 0.000000 12 C 2.089593 0.000000 13 C 3.469025 2.519008 0.000000 14 C 4.330545 3.270565 1.550467 0.000000 15 C 4.199133 3.790742 2.563500 1.564246 0.000000 16 C 4.364446 3.994008 3.597033 2.565562 1.398744 17 C 4.871063 5.000998 4.739834 3.835970 2.398147 18 C 5.267329 5.754723 5.120383 4.365910 2.801683 19 C 5.103835 5.597508 4.451862 3.868656 2.432618 20 C 4.558286 4.674602 3.171170 2.591067 1.396042 21 C 5.681894 4.646347 2.492350 1.479059 2.432656 22 C 6.833643 5.512658 3.558541 2.568770 3.624339 23 C 8.808258 7.152508 5.608371 4.727700 5.852804 24 C 9.018294 7.589540 5.662367 4.791273 5.771282 25 C 10.383152 9.014504 6.983083 6.162154 7.048616 26 C 11.479608 9.969755 8.091982 7.292960 8.258636 27 C 12.748368 11.294584 9.330330 8.554458 9.456092 28 C 13.024962 11.745852 9.599499 8.841769 9.608749 29 C 12.076076 10.954026 8.691266 7.941458 8.597129 30 C 10.732727 9.585066 7.350599 6.567697 7.265197 31 C 14.399529 13.154059 10.972795 10.237005 10.963404 32 H 1.081851 3.133982 4.456827 5.288528 4.952824 33 H 3.149863 1.080297 2.849082 3.380321 4.185950 34 H 4.507885 3.766147 3.834474 2.794074 2.180885 35 H 6.055376 6.712395 6.195389 5.451393 3.887458 36 H 5.965228 5.258149 2.899220 2.195638 2.671114 37 H 9.629955 7.865726 6.518519 5.673549 6.815907 38 H 11.442334 9.794800 8.127077 7.336478 8.397158 39 H 13.608410 12.071390 10.204906 9.439772 10.388010 40 H 12.475506 11.502880 9.151556 8.438124 8.968663 41 H 10.040273 9.055568 6.727821 5.960941 6.528910 42 H 3.746841 3.333343 1.087807 2.178227 2.831038 43 H 4.104885 2.764529 1.092673 2.155019 3.495697 16 17 18 19 20 16 C 0.000000 17 C 1.387337 0.000000 18 C 2.434310 1.396248 0.000000 19 C 2.805009 2.396980 1.385278 0.000000 20 C 2.395803 2.723096 2.371399 1.369754 0.000000 21 C 3.551182 4.682696 4.984920 4.278507 3.001141 22 C 4.502157 5.671577 6.093446 5.497025 4.297734 23 C 6.448215 7.641351 8.241406 7.804796 6.667855 24 C 6.557580 7.642029 8.011232 7.406664 6.312166 25 C 7.864786 8.860511 9.110983 8.445104 7.428984 26 C 8.988907 10.023428 10.367572 9.768842 8.740945 27 C 10.215514 11.187223 11.441362 10.798480 9.827703 28 C 10.451531 11.320065 11.404515 10.669791 9.783817 29 C 9.508914 10.310842 10.280583 9.476954 8.636463 30 C 8.181805 9.040506 9.077637 8.292979 7.384025 31 C 11.811948 12.632729 12.656492 11.901866 11.068602 32 H 5.020973 5.269707 5.519734 5.426583 5.117631 33 H 4.323773 5.473979 6.374325 6.267360 5.259018 34 H 1.083526 2.131088 3.400501 3.887092 3.398362 35 H 3.398423 2.138837 1.090198 2.177477 3.378845 36 H 3.947050 4.857787 4.849207 3.904828 2.691737 37 H 7.307270 8.507033 9.185864 8.819663 7.697031 38 H 9.034720 10.139287 10.620550 10.108740 9.035552 39 H 11.098112 12.095508 12.410149 11.808470 10.824598 40 H 9.923331 10.625989 10.455865 9.589408 8.843004 41 H 7.513891 8.301702 8.224794 7.368830 6.502860 42 H 4.064574 5.019326 5.102224 4.184915 2.931199 43 H 4.461570 5.697349 6.162225 5.501412 4.185109 21 22 23 24 25 21 C 0.000000 22 C 1.381289 0.000000 23 C 3.789675 2.424103 0.000000 24 C 3.527309 2.224132 1.406220 0.000000 25 C 4.807156 3.606826 2.556132 1.471180 0.000000 26 C 6.023008 4.730018 3.020769 2.507997 1.401724 27 C 7.222790 5.988415 4.405714 3.777241 2.421651 28 C 7.419471 6.334510 5.219232 4.265424 2.794464 29 C 6.477448 5.553094 4.972938 3.757453 2.422198 30 C 5.110975 4.168845 3.797905 2.478766 1.402512 31 C 8.799928 7.748899 6.623775 5.695373 4.224437 32 H 6.611852 7.816227 9.849196 10.014428 11.360233 33 H 4.655303 5.272857 6.597909 7.208728 8.652881 34 H 3.879552 4.606034 6.255541 6.594920 7.965379 35 H 6.021772 7.089722 9.187166 8.924639 9.963956 36 H 1.085184 2.089217 4.458339 3.867788 4.927762 37 H 4.836419 3.487331 1.081735 2.240566 2.943155 38 H 6.204496 4.844246 2.715306 2.747559 2.167967 39 H 8.156705 6.876368 5.059014 4.653399 3.405186 40 H 6.960304 6.195930 5.918555 4.625572 3.406379 41 H 4.484050 3.782450 4.073097 2.669533 2.150223 42 H 2.694137 3.883332 6.081271 5.892720 7.088402 43 H 2.765056 3.470902 5.185835 5.364198 6.678922 26 27 28 29 30 26 C 0.000000 27 C 1.386155 0.000000 28 C 2.410835 1.401650 0.000000 29 C 2.793155 2.430267 1.402457 0.000000 30 C 2.418818 2.791955 2.410007 1.385118 0.000000 31 C 3.717389 2.450953 1.429973 2.452480 3.717151 32 H 12.488558 13.741214 13.969490 12.976729 11.647193 33 H 9.493623 10.846229 11.413538 10.732285 9.364824 34 H 8.974384 10.255772 10.631853 9.802828 8.456405 35 H 11.218278 12.246771 12.155749 11.013487 9.864631 36 H 6.253244 7.326889 7.318249 6.228254 4.928373 37 H 2.886785 4.219777 5.268197 5.307704 4.318973 38 H 1.084549 2.129493 3.386010 3.877570 3.409805 39 H 2.147646 1.084379 2.159040 3.412419 3.876322 40 H 3.877706 3.412262 2.159600 1.084565 2.147731 41 H 3.397999 3.876025 3.396251 2.145736 1.084128 42 H 8.282632 9.435201 9.554329 8.544666 7.258025 43 H 7.675805 8.928578 9.297965 8.499907 7.176056 31 32 33 34 35 31 C 0.000000 32 H 15.330395 0.000000 33 H 12.832055 4.165937 0.000000 34 H 12.018814 5.236766 3.871978 0.000000 35 H 13.364765 6.159916 7.355481 4.264045 0.000000 36 H 8.636278 6.801019 5.436380 4.512533 5.833625 37 H 6.599926 10.686340 7.204934 7.005475 10.116546 38 H 4.578520 12.481042 9.214886 8.891405 11.500564 39 H 2.673822 14.620464 11.556854 11.070143 13.217893 40 H 2.675524 13.326175 11.367906 10.317545 11.129623 41 H 4.595285 10.908712 8.947355 7.903107 8.996580 42 H 10.878372 4.589623 3.831459 4.536226 6.140101 43 H 10.673063 5.132682 2.758480 4.518524 7.244894 36 37 38 39 40 36 H 0.000000 37 H 5.537018 0.000000 38 H 6.606716 2.216085 0.000000 39 H 8.326814 4.661301 2.451081 0.000000 40 H 6.553903 6.332828 4.962085 4.307341 0.000000 41 H 4.122782 4.803900 4.304181 4.960401 2.478242 42 H 2.674487 7.054838 8.447578 10.362742 8.890005 43 H 3.313996 6.013909 7.627741 9.743672 9.040116 41 42 43 41 H 0.000000 42 H 6.530231 0.000000 43 H 6.677374 1.782402 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151395 0.0583514 0.0551636 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5142981436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= 0.005075 -0.002154 0.001273 Rot= 1.000000 0.000032 0.000008 -0.000176 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2688 2473. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2849. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1769 1229. Error on total polarization charges = 0.01004 SCF Done: E(RAPF) = -1753.54720983 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 -0.000063002 0.000017533 0.000035414 2 9 -0.000009081 -0.000043714 0.000010062 3 9 0.000004353 -0.000052387 -0.000106287 4 8 -0.000153548 -0.000203998 0.000168335 5 1 0.000145082 0.000008200 -0.000016580 6 7 0.000145343 -0.000125948 -0.000029985 7 7 0.000179928 0.000087745 0.000053413 8 7 -0.000022168 -0.000019633 -0.000125664 9 7 -0.000000875 0.000008298 -0.000122892 10 7 -0.000035031 0.000036195 0.000056890 11 6 -0.000237228 0.000002625 0.000100784 12 6 -0.000036912 0.000019164 -0.000051218 13 6 -0.000069769 0.000018931 0.000019287 14 6 -0.000058080 0.000244890 -0.000051524 15 6 -0.000010568 -0.000118117 0.000028474 16 6 0.000055761 0.000102272 -0.000015231 17 6 -0.000016311 -0.000058961 -0.000087154 18 6 0.000005793 0.000095495 0.000025457 19 6 0.000039200 -0.000028396 0.000076206 20 6 -0.000012312 0.000137923 0.000005117 21 6 0.000047537 -0.000133716 0.000011583 22 6 0.000044865 0.000023192 -0.000004440 23 6 0.000045205 0.000041907 -0.000073061 24 6 -0.000023433 -0.000086923 0.000094690 25 6 -0.000008254 0.000028525 0.000020631 26 6 0.000011689 -0.000064022 -0.000027560 27 6 -0.000017090 -0.000024323 0.000089476 28 6 -0.000018196 0.000002283 0.000001735 29 6 -0.000010322 0.000078162 -0.000000487 30 6 0.000019679 -0.000002630 -0.000001058 31 6 0.000073759 -0.000070406 -0.000091749 32 1 -0.000008488 -0.000012753 0.000022272 33 1 0.000008843 0.000037267 0.000007097 34 1 -0.000015307 0.000023992 0.000010805 35 1 -0.000006406 -0.000022180 0.000006807 36 1 -0.000015855 -0.000011683 -0.000008032 37 1 0.000009955 -0.000001608 -0.000016293 38 1 -0.000013134 0.000036203 0.000017274 39 1 0.000006080 0.000004856 -0.000025982 40 1 0.000010316 -0.000020906 -0.000015691 41 1 -0.000005801 0.000001305 0.000020280 42 1 0.000039761 -0.000005788 0.000001727 43 1 -0.000025980 0.000051129 -0.000012929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244890 RMS 0.000066937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184518 RMS 0.000042127 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.63D-06 DEPred=-8.78D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 2.2753D-01 7.4153D-02 Trust test= 8.69D-01 RLast= 2.47D-02 DXMaxT set to 1.35D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00803 0.01057 0.01142 0.01179 Eigenvalues --- 0.01296 0.01436 0.01557 0.01658 0.01694 Eigenvalues --- 0.01712 0.01785 0.01820 0.01972 0.02028 Eigenvalues --- 0.02066 0.02067 0.02088 0.02129 0.02136 Eigenvalues --- 0.02145 0.02171 0.02172 0.02198 0.02203 Eigenvalues --- 0.02206 0.02226 0.02251 0.02280 0.02313 Eigenvalues --- 0.02356 0.02444 0.02498 0.02511 0.02983 Eigenvalues --- 0.03587 0.04486 0.05486 0.06779 0.07288 Eigenvalues --- 0.07811 0.08450 0.09410 0.11485 0.12889 Eigenvalues --- 0.15828 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16018 0.16039 Eigenvalues --- 0.16112 0.17572 0.20394 0.21957 0.22050 Eigenvalues --- 0.22643 0.22971 0.23470 0.23552 0.23670 Eigenvalues --- 0.23769 0.23991 0.24503 0.24814 0.24970 Eigenvalues --- 0.24998 0.24999 0.25128 0.25603 0.25838 Eigenvalues --- 0.26255 0.27650 0.28133 0.31739 0.33706 Eigenvalues --- 0.34325 0.34362 0.34947 0.35087 0.35295 Eigenvalues --- 0.35355 0.35368 0.35436 0.35501 0.35532 Eigenvalues --- 0.35757 0.35793 0.35844 0.35904 0.37007 Eigenvalues --- 0.39543 0.40958 0.41585 0.41666 0.42352 Eigenvalues --- 0.43284 0.43664 0.44260 0.45378 0.45442 Eigenvalues --- 0.46554 0.46612 0.46702 0.46840 0.48039 Eigenvalues --- 0.48750 0.49578 0.51414 0.51807 0.52138 Eigenvalues --- 0.53386 0.53749 0.54173 0.55604 0.56699 Eigenvalues --- 0.59431 0.63295 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.91578880D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98060 0.10066 -0.02390 -0.05932 0.00196 Iteration 1 RMS(Cart)= 0.00175639 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34975 -0.00003 0.00012 -0.00001 0.00011 3.34986 R2 3.18153 -0.00007 0.00008 -0.00012 -0.00004 3.18149 R3 2.54853 0.00002 -0.00008 -0.00001 -0.00009 2.54844 R4 2.59804 -0.00008 0.00012 -0.00034 -0.00023 2.59781 R5 1.82780 -0.00014 0.00007 -0.00031 -0.00024 1.82756 R6 2.66038 0.00018 0.00010 0.00053 0.00063 2.66102 R7 2.56871 0.00006 -0.00002 0.00015 0.00013 2.56884 R8 2.49628 -0.00004 -0.00001 -0.00017 -0.00018 2.49610 R9 2.55575 -0.00006 0.00007 -0.00019 -0.00012 2.55563 R10 2.49618 -0.00002 -0.00000 -0.00006 -0.00006 2.49612 R11 2.54542 -0.00000 0.00003 0.00004 0.00007 2.54549 R12 2.72462 0.00003 -0.00007 0.00004 -0.00003 2.72458 R13 2.53753 -0.00003 -0.00000 -0.00011 -0.00011 2.53742 R14 2.52717 0.00011 -0.00010 0.00033 0.00023 2.52741 R15 2.19729 0.00007 -0.00002 0.00007 0.00005 2.19734 R16 2.04440 -0.00003 0.00002 -0.00012 -0.00009 2.04431 R17 2.04147 -0.00003 0.00003 -0.00011 -0.00008 2.04138 R18 2.92996 -0.00000 -0.00000 -0.00008 -0.00008 2.92988 R19 2.05566 0.00000 0.00002 -0.00005 -0.00003 2.05562 R20 2.06485 -0.00005 0.00002 -0.00016 -0.00014 2.06471 R21 2.95600 0.00002 -0.00028 0.00026 -0.00002 2.95598 R22 2.79502 -0.00010 0.00011 -0.00020 -0.00009 2.79493 R23 2.64324 -0.00004 0.00002 -0.00014 -0.00012 2.64312 R24 2.63814 0.00006 -0.00003 0.00023 0.00020 2.63834 R25 2.62169 0.00000 0.00002 -0.00001 0.00001 2.62170 R26 2.04757 -0.00002 0.00003 -0.00007 -0.00004 2.04752 R27 2.63853 0.00007 -0.00001 0.00028 0.00027 2.63880 R28 2.61780 0.00002 -0.00004 -0.00007 -0.00012 2.61768 R29 2.06018 -0.00001 0.00000 -0.00005 -0.00005 2.06012 R30 2.58846 -0.00006 -0.00005 -0.00022 -0.00026 2.58820 R31 2.61026 -0.00005 -0.00011 0.00007 -0.00004 2.61022 R32 2.05070 -0.00001 0.00001 -0.00002 -0.00001 2.05069 R33 2.65737 -0.00002 0.00002 -0.00017 -0.00016 2.65722 R34 2.04418 -0.00001 0.00000 -0.00004 -0.00003 2.04415 R35 2.78013 0.00004 -0.00001 0.00016 0.00015 2.78028 R36 2.64887 0.00003 -0.00002 0.00010 0.00008 2.64895 R37 2.65036 0.00001 0.00002 0.00006 0.00009 2.65045 R38 2.61945 0.00002 -0.00003 0.00002 -0.00000 2.61945 R39 2.04950 -0.00004 0.00003 -0.00014 -0.00011 2.04939 R40 2.64873 0.00001 0.00001 0.00005 0.00006 2.64879 R41 2.04918 -0.00002 0.00002 -0.00008 -0.00006 2.04912 R42 2.65026 0.00003 -0.00001 0.00008 0.00008 2.65034 R43 2.70226 -0.00005 0.00001 -0.00017 -0.00016 2.70210 R44 2.61749 -0.00001 -0.00002 -0.00005 -0.00007 2.61742 R45 2.04953 -0.00002 0.00002 -0.00008 -0.00005 2.04948 R46 2.04871 -0.00002 0.00001 -0.00006 -0.00005 2.04865 A1 1.55398 0.00002 -0.00009 0.00007 -0.00003 1.55396 A2 1.90712 0.00004 -0.00017 0.00038 0.00022 1.90734 A3 1.78795 -0.00011 0.00019 -0.00067 -0.00047 1.78747 A4 1.78589 -0.00009 0.00021 -0.00071 -0.00050 1.78538 A5 1.91543 0.00006 -0.00013 0.00036 0.00023 1.91566 A6 2.11317 -0.00003 0.00003 -0.00025 -0.00022 2.11296 A7 2.25409 -0.00003 0.00010 -0.00010 -0.00000 2.25408 A8 1.95771 -0.00000 -0.00006 0.00012 0.00006 1.95777 A9 2.01017 0.00011 -0.00024 0.00084 0.00060 2.01076 A10 2.15161 -0.00006 0.00012 -0.00041 -0.00030 2.15131 A11 2.12139 -0.00005 0.00012 -0.00044 -0.00031 2.12108 A12 1.92533 0.00004 -0.00004 0.00019 0.00015 1.92548 A13 2.21595 0.00001 0.00001 0.00004 0.00005 2.21600 A14 2.14191 -0.00004 0.00003 -0.00023 -0.00020 2.14171 A15 1.95794 0.00002 0.00001 -0.00000 0.00001 1.95794 A16 1.87876 -0.00002 0.00006 0.00001 0.00007 1.87883 A17 1.90744 0.00000 -0.00001 0.00005 0.00004 1.90748 A18 1.92103 0.00003 -0.00004 0.00030 0.00025 1.92128 A19 1.88470 -0.00002 -0.00010 -0.00004 -0.00014 1.88456 A20 1.91389 -0.00002 0.00009 -0.00034 -0.00025 1.91364 A21 1.83588 0.00004 0.00002 -0.00012 -0.00010 1.83578 A22 1.95491 0.00008 0.00006 0.00062 0.00068 1.95559 A23 1.95783 -0.00014 -0.00027 -0.00050 -0.00078 1.95705 A24 1.93343 -0.00009 0.00014 -0.00006 0.00007 1.93351 A25 1.93186 0.00002 0.00009 -0.00019 -0.00010 1.93176 A26 1.85183 0.00008 -0.00003 0.00024 0.00021 1.85204 A27 2.09196 0.00006 0.00021 0.00025 0.00046 2.09242 A28 2.13022 -0.00002 -0.00020 -0.00013 -0.00034 2.12989 A29 2.05977 -0.00004 -0.00001 -0.00013 -0.00014 2.05963 A30 2.07351 0.00007 -0.00006 0.00034 0.00028 2.07379 A31 2.13690 -0.00003 0.00010 -0.00017 -0.00008 2.13682 A32 2.07134 -0.00003 -0.00005 -0.00012 -0.00018 2.07117 A33 2.06389 -0.00003 0.00002 -0.00014 -0.00011 2.06377 A34 2.08936 0.00008 -0.00008 0.00037 0.00029 2.08965 A35 2.12890 -0.00005 0.00006 -0.00028 -0.00021 2.12868 A36 2.07741 -0.00001 -0.00002 -0.00017 -0.00020 2.07721 A37 2.06222 -0.00002 0.00004 -0.00004 -0.00000 2.06222 A38 2.14235 0.00003 -0.00001 0.00021 0.00020 2.14255 A39 2.07347 0.00001 -0.00001 0.00038 0.00037 2.07384 A40 2.04695 -0.00002 -0.00012 0.00012 -0.00000 2.04695 A41 2.08591 -0.00000 0.00008 0.00007 0.00015 2.08606 A42 2.14972 0.00002 0.00006 -0.00023 -0.00018 2.14955 A43 2.23011 -0.00013 -0.00028 0.00013 -0.00014 2.22997 A44 2.04142 0.00006 0.00010 -0.00008 0.00002 2.04144 A45 2.01165 0.00007 0.00017 -0.00006 0.00012 2.01177 A46 1.96698 0.00000 0.00008 -0.00012 -0.00005 1.96693 A47 2.19070 -0.00008 -0.00015 0.00007 -0.00008 2.19062 A48 2.12416 0.00008 0.00008 0.00008 0.00015 2.12431 A49 1.95029 0.00003 0.00001 0.00011 0.00012 1.95041 A50 2.09905 -0.00003 0.00006 -0.00018 -0.00012 2.09893 A51 2.23381 -0.00000 -0.00008 0.00007 -0.00000 2.23380 A52 1.99576 -0.00005 0.00006 -0.00018 -0.00012 1.99565 A53 2.10017 0.00004 -0.00004 0.00014 0.00010 2.10027 A54 2.18721 0.00001 -0.00002 0.00004 0.00002 2.18722 A55 2.12225 -0.00001 0.00004 -0.00009 -0.00005 2.12219 A56 2.08033 0.00001 -0.00002 0.00006 0.00004 2.08037 A57 2.08061 0.00001 -0.00002 0.00003 0.00001 2.08062 A58 2.10487 -0.00000 0.00001 -0.00001 0.00000 2.10487 A59 2.10918 0.00002 -0.00002 0.00011 0.00009 2.10927 A60 2.06912 -0.00001 0.00001 -0.00010 -0.00009 2.06903 A61 2.08940 -0.00002 0.00003 -0.00012 -0.00009 2.08931 A62 2.09899 -0.00000 0.00001 -0.00006 -0.00004 2.09895 A63 2.09479 0.00003 -0.00005 0.00018 0.00013 2.09492 A64 2.09702 0.00003 -0.00006 0.00019 0.00013 2.09715 A65 2.09250 -0.00003 0.00001 -0.00011 -0.00009 2.09240 A66 2.09367 -0.00001 0.00004 -0.00008 -0.00004 2.09363 A67 2.08850 -0.00002 0.00004 -0.00014 -0.00010 2.08840 A68 2.09426 0.00002 -0.00005 0.00019 0.00013 2.09439 A69 2.10043 -0.00000 0.00001 -0.00005 -0.00004 2.10039 A70 2.10597 0.00001 -0.00001 0.00004 0.00004 2.10600 A71 2.07949 0.00001 -0.00005 0.00010 0.00006 2.07955 A72 2.09772 -0.00002 0.00006 -0.00015 -0.00009 2.09763 A73 3.14152 0.00003 0.00044 0.00008 0.00051 3.14203 A74 3.14187 -0.00004 -0.00007 -0.00153 -0.00159 3.14028 D1 -0.00646 -0.00002 0.00025 -0.00154 -0.00130 -0.00775 D2 3.07984 -0.00000 0.00032 -0.00104 -0.00073 3.07911 D3 0.00112 0.00002 -0.00023 0.00133 0.00110 0.00221 D4 3.13467 0.00001 -0.00011 0.00060 0.00048 3.13516 D5 -2.88957 0.00002 0.00026 0.00142 0.00169 -2.88788 D6 -0.78799 -0.00002 0.00047 0.00162 0.00209 -0.78591 D7 1.29235 0.00004 0.00029 0.00201 0.00230 1.29465 D8 0.00086 0.00009 0.00030 0.00215 0.00245 0.00331 D9 3.13610 -0.00000 -0.00011 0.00007 -0.00003 3.13607 D10 -0.00385 -0.00004 -0.00010 -0.00106 -0.00116 -0.00500 D11 3.13907 -0.00002 -0.00019 -0.00031 -0.00051 3.13857 D12 -0.00467 0.00006 0.00028 0.00147 0.00174 -0.00293 D13 -3.11553 0.00005 0.00023 0.00121 0.00144 -3.11410 D14 0.00237 -0.00010 -0.00036 -0.00228 -0.00264 -0.00027 D15 -3.13300 -0.00001 0.00004 -0.00024 -0.00020 -3.13320 D16 0.00564 -0.00001 -0.00011 -0.00024 -0.00036 0.00528 D17 -3.13721 -0.00003 -0.00003 -0.00095 -0.00098 -3.13819 D18 3.11329 0.00000 -0.00006 0.00004 -0.00002 3.11327 D19 -0.02956 -0.00002 0.00002 -0.00066 -0.00064 -0.03021 D20 1.78151 0.00002 0.00004 0.00038 0.00042 1.78193 D21 -0.33440 -0.00001 0.00005 0.00000 0.00005 -0.33435 D22 -2.41193 0.00002 -0.00009 0.00037 0.00028 -2.41165 D23 -1.32278 0.00001 -0.00001 0.00005 0.00004 -1.32274 D24 2.84449 -0.00003 -0.00000 -0.00032 -0.00033 2.84417 D25 0.76697 -0.00000 -0.00014 0.00004 -0.00010 0.76687 D26 0.01020 0.00002 -0.00019 0.00132 0.00113 0.01133 D27 -3.07849 0.00001 -0.00025 0.00084 0.00059 -3.07790 D28 -0.00950 -0.00001 0.00002 -0.00030 -0.00028 -0.00978 D29 -3.14073 -0.00001 0.00006 -0.00060 -0.00054 -3.14127 D30 1.14068 0.00006 -0.00060 0.00019 -0.00041 1.14027 D31 -0.97500 -0.00001 -0.00075 -0.00045 -0.00121 -0.97621 D32 -3.02419 -0.00007 -0.00086 -0.00059 -0.00145 -3.02565 D33 -3.05107 0.00007 -0.00055 0.00041 -0.00014 -3.05121 D34 1.11644 -0.00000 -0.00070 -0.00023 -0.00094 1.11550 D35 -0.93276 -0.00006 -0.00081 -0.00037 -0.00119 -0.93394 D36 -0.96229 0.00006 -0.00052 0.00015 -0.00038 -0.96267 D37 -3.07797 -0.00002 -0.00068 -0.00049 -0.00117 -3.07914 D38 1.15603 -0.00008 -0.00079 -0.00063 -0.00142 1.15460 D39 -0.04315 -0.00002 -0.00060 0.00006 -0.00054 -0.04369 D40 -3.13042 -0.00000 -0.00053 0.00032 -0.00022 -3.13064 D41 2.00070 0.00003 -0.00046 0.00027 -0.00019 2.00051 D42 -1.08657 0.00004 -0.00039 0.00052 0.00014 -1.08644 D43 -2.18487 0.00005 -0.00028 0.00015 -0.00013 -2.18500 D44 1.01105 0.00007 -0.00022 0.00040 0.00019 1.01124 D45 0.11461 -0.00004 -0.00039 -0.00029 -0.00068 0.11393 D46 -3.02397 -0.00004 -0.00026 -0.00035 -0.00061 -3.02459 D47 -1.93005 -0.00002 -0.00030 0.00030 -0.00001 -1.93005 D48 1.21455 -0.00001 -0.00018 0.00025 0.00007 1.21462 D49 2.25449 0.00002 -0.00050 0.00033 -0.00017 2.25432 D50 -0.88410 0.00003 -0.00038 0.00028 -0.00010 -0.88420 D51 -3.11041 -0.00001 0.00008 -0.00036 -0.00029 -3.11070 D52 -0.02713 0.00001 -0.00034 0.00051 0.00016 -0.02697 D53 -0.02097 -0.00002 0.00000 -0.00061 -0.00060 -0.02157 D54 3.06231 -0.00000 -0.00042 0.00026 -0.00015 3.06216 D55 0.05098 0.00006 -0.00045 0.00196 0.00151 0.05249 D56 -3.12812 0.00002 -0.00017 0.00070 0.00053 -3.12759 D57 -3.03725 0.00007 -0.00039 0.00220 0.00181 -3.03544 D58 0.06683 0.00003 -0.00011 0.00094 0.00083 0.06766 D59 3.13894 0.00002 -0.00010 0.00076 0.00066 3.13960 D60 -0.05183 -0.00000 0.00016 -0.00032 -0.00016 -0.05199 D61 0.05345 -0.00000 0.00030 -0.00008 0.00022 0.05367 D62 -3.13732 -0.00002 0.00056 -0.00115 -0.00060 -3.13792 D63 -3.11000 -0.00000 0.00005 -0.00015 -0.00010 -3.11010 D64 0.08294 -0.00001 0.00001 -0.00016 -0.00015 0.08279 D65 0.08147 0.00002 -0.00021 0.00096 0.00074 0.08221 D66 -3.00877 0.00001 -0.00025 0.00095 0.00069 -3.00808 D67 -0.03601 -0.00002 0.00010 -0.00064 -0.00054 -0.03655 D68 3.05175 -0.00001 0.00015 -0.00064 -0.00049 3.05126 D69 3.06543 -0.00006 0.00034 -0.00159 -0.00125 3.06418 D70 -0.03785 -0.00001 0.00006 -0.00031 -0.00025 -0.03810 D71 0.07728 -0.00003 -0.00028 -0.00063 -0.00091 0.07638 D72 -3.12428 -0.00001 -0.00020 -0.00009 -0.00029 -3.12457 D73 -3.06727 -0.00004 -0.00040 -0.00057 -0.00098 -3.06825 D74 0.01435 -0.00002 -0.00033 -0.00004 -0.00037 0.01398 D75 0.00449 -0.00001 0.00018 -0.00090 -0.00073 0.00376 D76 3.13512 -0.00001 0.00013 -0.00058 -0.00046 3.13466 D77 -3.12830 -0.00000 0.00005 -0.00010 -0.00006 -3.12835 D78 0.00233 0.00000 -0.00000 0.00022 0.00022 0.00255 D79 -3.06189 -0.00001 -0.00025 -0.00096 -0.00121 -3.06309 D80 0.07940 -0.00001 -0.00022 -0.00101 -0.00123 0.07817 D81 0.09128 -0.00002 -0.00020 -0.00130 -0.00149 0.08978 D82 -3.05062 -0.00002 -0.00017 -0.00135 -0.00152 -3.05214 D83 -3.13888 -0.00000 0.00002 -0.00004 -0.00001 -3.13890 D84 0.00932 -0.00000 0.00003 -0.00016 -0.00013 0.00919 D85 0.00302 -0.00000 -0.00000 0.00001 0.00001 0.00303 D86 -3.13197 -0.00000 0.00000 -0.00011 -0.00011 -3.13208 D87 3.13914 0.00000 -0.00002 0.00005 0.00003 3.13917 D88 -0.00108 0.00000 -0.00004 0.00009 0.00005 -0.00103 D89 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D90 3.14021 0.00000 -0.00002 0.00005 0.00003 3.14024 D91 -0.00107 -0.00000 0.00000 -0.00003 -0.00003 -0.00110 D92 -3.14057 -0.00000 0.00001 -0.00005 -0.00004 -3.14061 D93 3.13406 0.00000 -0.00000 0.00009 0.00009 3.13415 D94 -0.00544 0.00000 0.00000 0.00008 0.00008 -0.00536 D95 -0.00117 0.00000 -0.00000 0.00003 0.00003 -0.00114 D96 3.14115 0.00000 -0.00001 0.00006 0.00005 3.14120 D97 3.13833 0.00000 -0.00000 0.00005 0.00004 3.13838 D98 -0.00254 0.00000 -0.00001 0.00008 0.00007 -0.00247 D99 0.00143 -0.00000 -0.00000 -0.00002 -0.00002 0.00142 D100 -3.14109 0.00000 0.00000 0.00002 0.00003 -3.14106 D101 -3.14088 -0.00000 0.00001 -0.00005 -0.00004 -3.14092 D102 -0.00022 -0.00000 0.00001 -0.00001 0.00000 -0.00021 D103 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D104 3.14075 -0.00000 0.00002 -0.00005 -0.00003 3.14073 D105 -3.14012 -0.00000 -0.00000 -0.00004 -0.00004 -3.14016 D106 0.00009 -0.00000 0.00001 -0.00008 -0.00007 0.00002 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.008310 0.000006 NO RMS Displacement 0.001757 0.000004 NO Predicted change in Energy=-1.457809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181729 5.354329 7.720701 2 9 0 -0.338240 7.440149 1.426762 3 9 0 2.937772 10.161806 4.814798 4 8 0 2.697764 5.929095 5.035438 5 1 0 1.750775 5.740634 4.980818 6 7 0 5.191872 6.065982 1.654147 7 7 0 4.922075 8.133847 2.533520 8 7 0 4.744766 7.186108 3.481831 9 7 0 1.867565 7.727182 8.746882 10 7 0 -0.079357 9.143094 15.960320 11 6 0 5.186816 7.411391 1.459872 12 6 0 4.905257 5.963589 2.939486 13 6 0 4.396136 7.543225 4.834486 14 6 0 2.890267 7.320883 5.129001 15 6 0 2.003136 8.106311 4.107760 16 6 0 1.189703 7.407767 3.209615 17 6 0 0.440215 8.125425 2.288771 18 6 0 0.427872 9.521677 2.273241 19 6 0 1.261190 10.210635 3.139120 20 6 0 2.039030 9.498795 4.013242 21 6 0 2.536911 7.843557 6.466695 22 6 0 2.185940 7.122255 7.591172 23 6 0 1.760113 5.502683 9.343858 24 6 0 1.635436 6.849332 9.728847 25 6 0 1.270759 7.318980 11.074598 26 6 0 1.112584 6.428310 12.145409 27 6 0 0.765458 6.893024 13.404363 28 6 0 0.572092 8.266132 13.609045 29 6 0 0.730412 9.166264 12.545232 30 6 0 1.077111 8.691105 11.291250 31 6 0 0.213473 8.749593 14.906055 32 1 0 5.391201 7.873511 0.503333 33 1 0 4.806266 5.053183 3.512470 34 1 0 1.162652 6.325285 3.171147 35 1 0 -0.277253 10.022542 1.609612 36 1 0 2.548339 8.921340 6.592662 37 1 0 1.611620 4.620064 9.951349 38 1 0 1.264415 5.363088 12.009862 39 1 0 0.645428 6.199238 14.229023 40 1 0 0.580650 10.228221 12.706598 41 1 0 1.200938 9.379169 10.462691 42 1 0 4.653697 8.590580 4.975890 43 1 0 4.970413 6.926620 5.530027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093276 0.000000 3 F 5.668131 5.442284 0.000000 4 O 2.794152 4.952085 4.245247 0.000000 5 H 2.800341 4.459109 4.580752 0.967104 0.000000 6 N 6.809588 5.702821 5.643266 4.203860 4.797264 7 N 6.491692 5.420059 3.640646 4.008501 4.666249 8 N 5.281344 5.488606 3.727842 2.860768 3.646963 9 N 2.604262 7.650629 4.747002 4.206800 4.259490 10 N 9.346580 14.635277 11.591527 11.721571 11.639397 11 C 7.242930 5.525230 4.886564 4.601875 5.195659 12 C 5.536138 5.653567 5.001282 3.044213 3.763975 13 C 4.245598 5.834168 2.997362 2.351651 3.204478 14 C 3.329605 4.913660 2.858640 1.408150 1.953865 15 C 4.545179 3.621265 2.366116 2.466448 2.534235 16 C 5.054763 2.348238 3.635531 2.791836 2.496256 17 C 6.341744 1.348575 4.094563 4.179064 3.827783 18 C 7.079380 2.374071 3.628894 5.068410 4.835011 19 C 6.739584 3.628490 2.370908 4.898097 4.859265 20 C 5.562572 4.071771 1.374704 3.771149 3.891409 21 C 2.809794 5.816370 2.874670 2.395733 2.692235 22 C 1.772670 6.668770 4.184779 2.866595 2.985329 23 C 1.683570 8.416488 6.603537 4.429842 4.369534 24 C 2.562445 8.553893 6.067655 4.899333 4.877120 25 C 3.992285 9.781835 7.074297 6.359211 6.313140 26 C 4.677023 10.863614 8.426634 7.301623 7.225756 27 C 6.056188 12.040781 9.443755 8.643024 8.558911 28 C 6.763292 12.244140 9.302086 9.137119 9.067178 29 C 6.317695 11.302295 8.100812 8.411108 8.366388 30 C 5.010297 10.043716 6.897061 7.027830 6.998618 31 C 8.187256 13.553980 10.547494 10.562007 10.484630 32 H 8.290802 5.819537 5.462997 5.619193 6.152214 33 H 4.968712 6.042659 5.593331 2.744528 3.458997 34 H 4.762323 2.557045 4.535585 2.447267 1.990632 35 H 8.073675 2.589577 4.541915 6.110919 5.814867 36 H 3.759048 6.100228 2.202547 3.376507 3.653907 37 H 2.416600 9.188221 7.671619 5.201870 5.097177 38 H 4.386165 10.903426 8.808902 7.142649 7.055958 39 H 6.740352 12.899819 10.468257 9.423749 9.325309 40 H 7.153842 11.655574 8.236562 9.044963 9.010844 41 H 4.967877 9.368932 5.960521 6.602922 6.602438 42 H 4.911002 6.232113 2.332188 3.303441 4.068068 43 H 3.879164 6.729211 3.887108 2.530732 3.474804 6 7 8 9 10 6 N 0.000000 7 N 2.263217 0.000000 8 N 2.189752 1.352384 0.000000 9 N 8.007340 6.935509 6.024268 0.000000 10 N 15.553811 14.363560 13.520896 7.604537 0.000000 11 C 1.359373 1.320889 2.081941 8.013592 15.523992 12 C 1.320881 2.207965 1.347015 6.787024 14.300271 13 C 3.595831 2.433083 1.441788 4.662012 12.098503 14 C 4.352789 3.394949 2.484049 3.781542 11.377899 15 C 4.511230 3.316503 2.958901 4.656563 12.078695 16 C 4.498580 3.861981 3.572353 5.587742 12.930675 17 C 5.217499 4.488546 4.564523 6.625944 13.719215 18 C 5.917837 4.710804 5.054814 6.870295 13.701705 19 C 5.901996 4.252280 4.626069 6.162972 12.935218 20 C 5.223978 3.516334 3.598878 5.057209 12.138647 21 C 5.776609 4.609028 3.770448 2.379248 9.932903 22 C 6.737922 5.838630 4.841317 1.342746 8.902696 23 C 8.439546 7.956239 6.790099 2.305715 7.772631 24 C 8.857915 8.014032 6.986170 1.337445 6.858069 25 C 10.280565 9.324490 8.350837 2.437430 5.387067 26 C 11.262257 10.479002 9.424680 3.715783 4.831596 27 C 12.583509 11.704372 10.694738 4.858249 3.508482 28 C 13.003946 11.899878 11.006276 5.060567 2.592671 29 C 12.170954 10.902766 10.108477 4.218002 3.509855 30 C 10.802605 9.580821 8.758067 2.833333 4.831348 31 C 14.408307 13.252536 12.389108 6.458851 1.162783 32 H 2.152038 2.099884 3.124396 8.966244 16.445585 33 H 2.151236 3.234539 2.134031 6.571553 13.983764 34 H 4.313135 4.220275 3.697172 5.792326 13.154679 35 H 6.750384 5.608368 6.063930 7.798048 14.378992 36 H 6.287310 4.767746 4.184805 2.555412 9.731751 37 H 9.151636 8.850422 7.632552 3.342219 7.708757 38 H 11.097739 10.528848 9.389545 4.074281 5.630300 39 H 13.372188 12.602270 11.544722 5.820833 3.491274 40 H 12.678497 11.257260 10.568380 4.857026 3.492823 41 H 10.222290 8.847002 8.130230 2.473349 5.649673 42 H 4.206805 2.499160 2.052571 4.767428 11.973503 43 H 3.976454 3.230911 2.076862 4.540564 11.798472 11 12 13 14 15 11 C 0.000000 12 C 2.089177 0.000000 13 C 3.468512 2.519024 0.000000 14 C 4.329531 3.270537 1.550424 0.000000 15 C 4.198814 3.791890 2.563522 1.564235 0.000000 16 C 4.363316 3.995493 3.597189 2.565835 1.398679 17 C 4.871051 5.003356 4.740141 3.836268 2.398293 18 C 5.269006 5.757677 5.120679 4.366032 2.801816 19 C 5.105505 5.599686 4.451654 3.868357 2.432473 20 C 4.559112 4.676098 3.170905 2.590911 1.396149 21 C 5.681288 4.645918 2.492192 1.479011 2.432804 22 C 6.832400 5.511386 3.558300 2.568621 3.624355 23 C 8.805833 7.149851 5.607751 4.727380 5.852749 24 C 9.016882 7.587602 5.661954 4.791195 5.771640 25 C 10.382051 9.012586 6.982639 6.162218 7.049333 26 C 11.478088 9.967415 8.091621 7.292930 8.259091 27 C 12.747076 11.292273 9.329918 8.554501 9.456783 28 C 13.024156 11.743829 9.598895 8.841865 9.609779 29 C 12.075774 10.952481 8.690650 7.941718 8.598504 30 C 10.732350 9.583633 7.350058 6.567980 7.266502 31 C 14.398777 13.151937 10.972078 10.237052 10.964484 32 H 1.081802 3.133494 4.456246 5.287426 4.952279 33 H 3.149463 1.080254 2.848902 3.380339 4.187302 34 H 4.505772 3.767172 3.834774 2.794470 2.180759 35 H 6.057771 6.715809 6.195756 5.451444 3.887526 36 H 5.965487 5.258237 2.899092 2.195604 2.671377 37 H 9.626978 7.862527 6.517721 5.673130 6.815771 38 H 11.440413 9.792245 8.126911 7.336389 8.397274 39 H 13.606789 12.068775 10.204481 9.439692 10.388468 40 H 12.475582 11.501557 9.150808 8.438420 8.970284 41 H 10.040425 9.054656 6.727308 5.961428 6.530609 42 H 3.746609 3.333363 1.087789 2.178361 2.830837 43 H 4.104630 2.764521 1.092599 2.154825 3.495604 16 17 18 19 20 16 C 0.000000 17 C 1.387343 0.000000 18 C 2.434296 1.396392 0.000000 19 C 2.804666 2.396913 1.385218 0.000000 20 C 2.395740 2.723262 2.371488 1.369614 0.000000 21 C 3.551543 4.683016 4.984896 4.278233 3.001188 22 C 4.502449 5.671805 6.093309 5.496728 4.297802 23 C 6.448539 7.641673 8.241408 7.804647 6.667996 24 C 6.558271 7.642755 8.011597 7.406951 6.312740 25 C 7.865902 8.861767 9.111871 8.445920 7.429978 26 C 8.989644 10.024251 10.368097 9.769407 8.741757 27 C 10.216547 11.188431 11.442274 10.799421 9.828793 28 C 10.453056 11.321917 11.406035 10.671236 9.785233 29 C 9.510890 10.313223 10.282589 9.478786 8.638166 30 C 8.183671 9.042692 9.079419 8.294582 7.385598 31 C 11.813562 12.634749 12.658202 11.903492 11.070110 32 H 5.019309 5.269109 5.521200 5.428307 5.118404 33 H 4.326120 5.477090 6.377574 6.269471 5.260402 34 H 1.083503 2.130964 3.400449 3.886731 3.398283 35 H 3.398385 2.138941 1.090171 2.177517 3.378894 36 H 3.947379 4.858101 4.849142 3.904611 2.691887 37 H 7.307549 8.507341 9.185880 8.819509 7.697129 38 H 9.034968 10.139498 10.620520 10.108847 9.036040 39 H 11.098835 12.096360 12.410747 11.809166 10.825496 40 H 9.925654 10.628857 10.458369 9.591668 8.844963 41 H 7.516227 8.304430 8.227091 7.370866 6.504775 42 H 4.064238 5.019005 5.101847 4.184185 2.930533 43 H 4.462015 5.697856 6.162438 5.500866 4.184462 21 22 23 24 25 21 C 0.000000 22 C 1.381270 0.000000 23 C 3.789614 2.424098 0.000000 24 C 3.527432 2.224230 1.406138 0.000000 25 C 4.807399 3.607009 2.556141 1.471259 0.000000 26 C 6.023240 4.730193 3.020722 2.508068 1.401766 27 C 7.223073 5.988614 4.405687 3.777325 2.421688 28 C 7.419720 6.334647 5.219182 4.265437 2.794397 29 C 6.477778 5.553310 4.973017 3.757561 2.422230 30 C 5.111329 4.169098 3.798008 2.478902 1.402557 31 C 8.800118 7.748960 6.623636 5.695301 4.224284 32 H 6.611320 7.815084 9.846853 10.013233 11.359453 33 H 4.654418 5.270956 6.594406 7.205808 8.649822 34 H 3.879997 4.606398 6.255877 6.595573 7.966408 35 H 6.021524 7.089291 9.186869 8.924664 9.964514 36 H 1.085179 2.089273 4.458430 3.868109 4.928236 37 H 4.836309 3.487297 1.081717 2.240471 2.943131 38 H 6.204730 4.844450 2.715286 2.747654 2.168011 39 H 8.156912 6.876496 5.058907 4.653420 3.405181 40 H 6.960601 6.196093 5.918603 4.625631 3.406371 41 H 4.484519 3.782792 4.073280 2.669718 2.150275 42 H 2.694684 3.884006 6.081701 5.893424 7.089109 43 H 2.764064 3.469853 5.184490 5.362662 6.677099 26 27 28 29 30 26 C 0.000000 27 C 1.386153 0.000000 28 C 2.410798 1.401681 0.000000 29 C 2.793260 2.430422 1.402497 0.000000 30 C 2.418902 2.792036 2.409941 1.385080 0.000000 31 C 3.717247 2.450840 1.429888 2.452412 3.717003 32 H 12.487318 13.740284 13.969168 12.976961 11.647274 33 H 9.490095 10.842633 11.410175 10.729437 9.362184 34 H 8.974993 10.256646 10.633220 9.804666 8.458162 35 H 11.218430 12.247337 12.157004 11.015280 9.866162 36 H 6.253766 7.327482 7.318776 6.228800 4.928920 37 H 2.886640 4.219673 5.268128 5.307795 4.319075 38 H 1.084492 2.129388 3.385906 3.877618 3.409865 39 H 2.147593 1.084348 2.159120 3.412567 3.876372 40 H 3.877784 3.412414 2.159694 1.084537 2.147652 41 H 3.398075 3.876079 3.396151 2.145624 1.084101 42 H 8.283531 9.436061 9.554901 8.545088 7.258502 43 H 7.674271 8.926810 9.295701 8.497454 7.173765 31 32 33 34 35 31 C 0.000000 32 H 15.330193 0.000000 33 H 12.828523 4.165490 0.000000 34 H 12.020245 5.234010 3.874360 0.000000 35 H 13.366249 6.162269 7.359183 4.263969 0.000000 36 H 8.636759 6.801451 5.435849 4.512914 5.833301 37 H 6.599769 10.683406 7.200869 7.005747 10.116283 38 H 4.578300 12.479295 9.211212 8.891516 11.500107 39 H 2.673812 14.619169 11.552944 11.070683 13.218113 40 H 2.675588 13.326881 11.365247 10.319713 11.131999 41 H 4.595099 10.909360 8.945285 7.905333 8.998666 42 H 10.878836 4.589321 3.831195 4.536083 6.139757 43 H 10.670596 5.132379 2.758123 4.519398 7.245163 36 37 38 39 40 36 H 0.000000 37 H 5.537074 0.000000 38 H 6.607244 2.215878 0.000000 39 H 8.327359 4.661095 2.450911 0.000000 40 H 6.554385 6.332908 4.962105 4.307514 0.000000 41 H 4.123376 4.804083 4.304262 4.960424 2.478057 42 H 2.675049 7.055099 8.448710 10.363648 8.890187 43 H 3.312785 6.012469 7.626750 9.742028 9.037354 41 42 43 41 H 0.000000 42 H 6.530575 0.000000 43 H 6.674962 1.782173 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150689 0.0583507 0.0551625 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4929890316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= -0.001130 0.000466 -0.000450 Rot= 1.000000 -0.000006 0.000004 0.000038 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2866 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3183 3062. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721070 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000053955 0.000025911 0.000064054 2 9 -0.000000418 -0.000020307 -0.000029557 3 9 -0.000009519 -0.000006049 -0.000017805 4 8 -0.000031702 0.000006053 0.000031446 5 1 0.000014625 0.000014721 -0.000032681 6 7 -0.000131062 0.000065952 -0.000067501 7 7 -0.000142979 -0.000120896 -0.000087620 8 7 0.000055643 -0.000039200 0.000073849 9 7 0.000030500 0.000009761 0.000004154 10 7 0.000037592 0.000002221 0.000022280 11 6 0.000219252 0.000097849 -0.000108715 12 6 -0.000000032 0.000015133 0.000127622 13 6 -0.000028684 -0.000036027 0.000035600 14 6 -0.000058408 0.000063695 -0.000001337 15 6 0.000050880 -0.000074002 0.000037039 16 6 0.000027813 0.000035695 0.000014982 17 6 -0.000028775 0.000044448 0.000003834 18 6 0.000003683 -0.000049763 0.000003791 19 6 -0.000007552 0.000054567 0.000030817 20 6 0.000039184 -0.000002712 -0.000036101 21 6 -0.000006405 -0.000052346 -0.000013110 22 6 -0.000047820 -0.000028909 -0.000020635 23 6 -0.000039163 -0.000003675 -0.000086523 24 6 0.000012060 0.000014796 0.000065287 25 6 0.000003749 0.000024780 -0.000007411 26 6 0.000002174 -0.000009757 -0.000045726 27 6 -0.000003878 0.000031640 0.000036772 28 6 0.000039719 -0.000025770 -0.000004201 29 6 -0.000006050 0.000017786 0.000030852 30 6 0.000020935 -0.000051853 -0.000028101 31 6 -0.000069366 0.000003516 -0.000021131 32 1 0.000001418 0.000000938 -0.000023217 33 1 -0.000001822 0.000006826 0.000020760 34 1 -0.000013601 -0.000009465 0.000020705 35 1 -0.000010318 -0.000005193 -0.000003197 36 1 -0.000001847 -0.000001873 0.000010170 37 1 0.000000756 -0.000011413 -0.000005594 38 1 -0.000005394 0.000001242 0.000000870 39 1 0.000003197 0.000002388 -0.000002580 40 1 0.000005879 -0.000006836 0.000000635 41 1 0.000001034 0.000005089 -0.000002490 42 1 0.000014492 0.000003427 -0.000006127 43 1 0.000006254 0.000007615 0.000015842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219252 RMS 0.000044598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140423 RMS 0.000027769 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -8.74D-07 DEPred=-1.46D-06 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-03 DXNew= 2.2753D-01 2.6762D-02 Trust test= 6.00D-01 RLast= 8.92D-03 DXMaxT set to 1.35D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00735 0.00973 0.01142 0.01179 Eigenvalues --- 0.01272 0.01451 0.01556 0.01674 0.01708 Eigenvalues --- 0.01779 0.01785 0.01841 0.01980 0.02033 Eigenvalues --- 0.02064 0.02067 0.02072 0.02129 0.02136 Eigenvalues --- 0.02140 0.02171 0.02172 0.02194 0.02202 Eigenvalues --- 0.02206 0.02208 0.02268 0.02293 0.02317 Eigenvalues --- 0.02362 0.02456 0.02499 0.02512 0.03246 Eigenvalues --- 0.04290 0.04508 0.05470 0.06765 0.07445 Eigenvalues --- 0.07768 0.08458 0.09391 0.11584 0.12917 Eigenvalues --- 0.15848 0.15917 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16051 Eigenvalues --- 0.16224 0.17618 0.20165 0.22036 0.22050 Eigenvalues --- 0.22813 0.22952 0.23306 0.23562 0.23655 Eigenvalues --- 0.23795 0.23984 0.24571 0.24866 0.24942 Eigenvalues --- 0.24998 0.25048 0.25156 0.25621 0.25843 Eigenvalues --- 0.27318 0.27835 0.29489 0.32331 0.33823 Eigenvalues --- 0.34312 0.34512 0.34941 0.35068 0.35268 Eigenvalues --- 0.35346 0.35365 0.35438 0.35514 0.35569 Eigenvalues --- 0.35733 0.35794 0.35857 0.35986 0.37397 Eigenvalues --- 0.39870 0.40881 0.41247 0.41608 0.42351 Eigenvalues --- 0.43380 0.43521 0.44259 0.45353 0.45556 Eigenvalues --- 0.46437 0.46592 0.46664 0.46731 0.48159 Eigenvalues --- 0.48758 0.49183 0.51254 0.51874 0.52476 Eigenvalues --- 0.53158 0.53740 0.54172 0.55610 0.56769 Eigenvalues --- 0.59858 0.66134 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.24515330D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96977 0.10381 -0.03143 -0.01333 -0.03328 RFO-DIIS coefs: 0.00446 Iteration 1 RMS(Cart)= 0.00150984 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34986 -0.00003 0.00010 -0.00011 -0.00002 3.34984 R2 3.18149 -0.00005 0.00007 -0.00020 -0.00013 3.18135 R3 2.54844 0.00003 -0.00007 0.00007 0.00001 2.54844 R4 2.59781 -0.00002 0.00002 -0.00003 -0.00001 2.59781 R5 1.82756 -0.00002 0.00002 -0.00011 -0.00008 1.82748 R6 2.66102 -0.00002 0.00010 0.00007 0.00018 2.66119 R7 2.56884 -0.00000 0.00000 0.00004 0.00004 2.56888 R8 2.49610 0.00014 -0.00004 0.00010 0.00006 2.49617 R9 2.55563 0.00009 0.00002 0.00003 0.00005 2.55569 R10 2.49612 0.00000 -0.00001 -0.00000 -0.00001 2.49611 R11 2.54549 -0.00008 0.00003 -0.00009 -0.00005 2.54544 R12 2.72458 0.00005 -0.00006 0.00011 0.00005 2.72464 R13 2.53742 0.00001 -0.00003 0.00003 0.00000 2.53742 R14 2.52741 0.00001 -0.00002 0.00006 0.00004 2.52744 R15 2.19734 0.00001 -0.00000 0.00002 0.00002 2.19736 R16 2.04431 0.00002 0.00000 0.00001 0.00001 2.04432 R17 2.04138 0.00001 0.00001 -0.00002 -0.00001 2.04137 R18 2.92988 0.00001 -0.00001 0.00003 0.00001 2.92989 R19 2.05562 0.00001 -0.00001 0.00000 -0.00001 2.05562 R20 2.06471 0.00001 0.00000 -0.00002 -0.00002 2.06469 R21 2.95598 -0.00007 -0.00005 -0.00024 -0.00029 2.95568 R22 2.79493 -0.00003 0.00008 -0.00011 -0.00003 2.79490 R23 2.64312 -0.00003 -0.00001 -0.00006 -0.00007 2.64305 R24 2.63834 0.00002 0.00007 -0.00001 0.00007 2.63840 R25 2.62170 0.00001 0.00001 0.00001 0.00001 2.62171 R26 2.04752 0.00001 0.00002 -0.00001 0.00001 2.04753 R27 2.63880 -0.00003 0.00004 -0.00002 0.00002 2.63882 R28 2.61768 0.00004 -0.00007 0.00012 0.00005 2.61773 R29 2.06012 0.00001 -0.00001 0.00000 -0.00000 2.06012 R30 2.58820 0.00002 -0.00007 0.00002 -0.00005 2.58815 R31 2.61022 -0.00001 -0.00004 -0.00002 -0.00006 2.61016 R32 2.05069 -0.00000 -0.00001 0.00002 0.00001 2.05070 R33 2.65722 0.00002 -0.00003 0.00005 0.00002 2.65724 R34 2.04415 0.00001 -0.00000 0.00001 0.00000 2.04415 R35 2.78028 -0.00003 0.00001 -0.00001 0.00000 2.78028 R36 2.64895 -0.00001 -0.00000 0.00000 0.00000 2.64896 R37 2.65045 -0.00003 0.00003 -0.00005 -0.00002 2.65043 R38 2.61945 0.00004 -0.00003 0.00007 0.00004 2.61949 R39 2.04939 -0.00000 0.00001 -0.00004 -0.00003 2.04936 R40 2.64879 -0.00002 0.00002 -0.00003 -0.00001 2.64878 R41 2.04912 -0.00000 0.00001 -0.00003 -0.00002 2.04910 R42 2.65034 -0.00000 0.00000 0.00001 0.00002 2.65035 R43 2.70210 0.00001 -0.00001 -0.00002 -0.00003 2.70207 R44 2.61742 0.00003 -0.00003 0.00004 0.00001 2.61744 R45 2.04948 -0.00001 0.00001 -0.00004 -0.00002 2.04945 R46 2.04865 0.00001 -0.00000 -0.00000 -0.00000 2.04865 A1 1.55396 0.00001 -0.00006 0.00006 0.00000 1.55396 A2 1.90734 -0.00002 -0.00005 0.00002 -0.00003 1.90731 A3 1.78747 0.00007 0.00004 0.00001 0.00006 1.78753 A4 1.78538 0.00013 0.00003 0.00011 0.00014 1.78552 A5 1.91566 -0.00006 -0.00002 -0.00006 -0.00008 1.91558 A6 2.11296 0.00006 -0.00003 0.00010 0.00007 2.11303 A7 2.25408 -0.00000 0.00005 -0.00006 -0.00000 2.25408 A8 1.95777 -0.00001 -0.00003 0.00006 0.00002 1.95780 A9 2.01076 -0.00013 -0.00004 -0.00009 -0.00013 2.01063 A10 2.15131 0.00006 0.00002 0.00002 0.00004 2.15135 A11 2.12108 0.00007 0.00002 0.00008 0.00010 2.12118 A12 1.92548 -0.00001 -0.00001 0.00003 0.00002 1.92550 A13 2.21600 0.00003 -0.00000 0.00010 0.00010 2.21610 A14 2.14171 -0.00002 0.00001 -0.00013 -0.00012 2.14159 A15 1.95794 0.00000 -0.00003 0.00005 0.00001 1.95796 A16 1.87883 -0.00002 0.00007 -0.00015 -0.00008 1.87875 A17 1.90748 0.00001 -0.00002 0.00012 0.00010 1.90758 A18 1.92128 0.00001 -0.00000 0.00009 0.00009 1.92137 A19 1.88456 -0.00000 -0.00004 0.00002 -0.00002 1.88454 A20 1.91364 -0.00001 0.00003 -0.00014 -0.00011 1.91353 A21 1.83578 0.00003 -0.00009 0.00008 -0.00001 1.83577 A22 1.95559 -0.00003 -0.00007 0.00015 0.00008 1.95568 A23 1.95705 -0.00002 -0.00014 -0.00026 -0.00039 1.95666 A24 1.93351 -0.00002 0.00016 -0.00004 0.00012 1.93363 A25 1.93176 -0.00000 0.00009 -0.00007 0.00002 1.93178 A26 1.85204 0.00005 0.00005 0.00013 0.00017 1.85221 A27 2.09242 -0.00005 0.00000 0.00015 0.00016 2.09258 A28 2.12989 0.00006 0.00001 -0.00005 -0.00004 2.12985 A29 2.05963 -0.00001 -0.00001 -0.00010 -0.00011 2.05953 A30 2.07379 0.00003 0.00001 0.00009 0.00010 2.07389 A31 2.13682 -0.00002 0.00001 -0.00002 -0.00001 2.13681 A32 2.07117 -0.00000 -0.00003 -0.00004 -0.00007 2.07109 A33 2.06377 -0.00000 0.00000 -0.00004 -0.00004 2.06374 A34 2.08965 0.00002 -0.00001 0.00012 0.00011 2.08976 A35 2.12868 -0.00001 0.00002 -0.00009 -0.00008 2.12861 A36 2.07721 0.00001 -0.00007 0.00011 0.00004 2.07725 A37 2.06222 -0.00002 0.00005 -0.00015 -0.00010 2.06212 A38 2.14255 0.00000 0.00002 0.00004 0.00006 2.14261 A39 2.07384 -0.00002 0.00011 -0.00019 -0.00008 2.07376 A40 2.04695 0.00000 0.00007 -0.00016 -0.00010 2.04685 A41 2.08606 -0.00001 -0.00002 0.00003 0.00002 2.08607 A42 2.14955 0.00001 -0.00005 0.00014 0.00009 2.14964 A43 2.22997 -0.00002 -0.00008 -0.00004 -0.00012 2.22985 A44 2.04144 0.00002 0.00004 0.00000 0.00005 2.04148 A45 2.01177 -0.00000 0.00004 0.00004 0.00008 2.01185 A46 1.96693 0.00001 0.00004 -0.00005 -0.00001 1.96692 A47 2.19062 -0.00001 -0.00005 -0.00003 -0.00008 2.19055 A48 2.12431 0.00001 0.00000 0.00007 0.00008 2.12438 A49 1.95041 0.00001 0.00001 0.00007 0.00007 1.95048 A50 2.09893 -0.00002 0.00003 -0.00009 -0.00007 2.09886 A51 2.23380 0.00000 -0.00003 0.00004 0.00000 2.23381 A52 1.99565 -0.00002 0.00004 -0.00013 -0.00009 1.99556 A53 2.10027 -0.00001 -0.00003 0.00006 0.00003 2.10030 A54 2.18722 0.00002 -0.00001 0.00007 0.00005 2.18728 A55 2.12219 0.00000 0.00001 0.00001 0.00001 2.12221 A56 2.08037 -0.00001 0.00000 -0.00002 -0.00002 2.08035 A57 2.08062 0.00000 -0.00001 0.00001 0.00000 2.08063 A58 2.10487 -0.00000 0.00000 -0.00001 -0.00000 2.10487 A59 2.10927 0.00000 -0.00000 0.00004 0.00004 2.10931 A60 2.06903 -0.00000 -0.00000 -0.00003 -0.00004 2.06899 A61 2.08931 0.00000 0.00001 -0.00003 -0.00002 2.08930 A62 2.09895 -0.00000 -0.00000 -0.00001 -0.00001 2.09895 A63 2.09492 -0.00000 -0.00001 0.00003 0.00003 2.09494 A64 2.09715 -0.00000 -0.00001 0.00004 0.00003 2.09718 A65 2.09240 0.00000 0.00000 -0.00002 -0.00002 2.09239 A66 2.09363 -0.00000 0.00001 -0.00002 -0.00001 2.09362 A67 2.08840 -0.00000 0.00001 -0.00003 -0.00003 2.08838 A68 2.09439 0.00000 -0.00001 0.00004 0.00003 2.09442 A69 2.10039 0.00000 0.00000 -0.00001 -0.00000 2.10039 A70 2.10600 0.00000 -0.00000 0.00002 0.00002 2.10602 A71 2.07955 0.00000 -0.00002 0.00003 0.00001 2.07956 A72 2.09763 -0.00000 0.00002 -0.00005 -0.00003 2.09760 A73 3.14203 -0.00001 -0.00029 0.00015 -0.00013 3.14190 A74 3.14028 0.00007 0.00008 0.00193 0.00201 3.14229 D1 -0.00775 0.00004 0.00020 0.00099 0.00120 -0.00655 D2 3.07911 0.00003 0.00012 0.00087 0.00099 3.08010 D3 0.00221 -0.00004 -0.00020 -0.00102 -0.00123 0.00099 D4 3.13516 -0.00001 -0.00010 -0.00019 -0.00029 3.13487 D5 -2.88788 0.00003 0.00036 0.00113 0.00150 -2.88638 D6 -0.78591 0.00001 0.00046 0.00122 0.00168 -0.78422 D7 1.29465 0.00003 0.00038 0.00131 0.00169 1.29634 D8 0.00331 -0.00009 -0.00012 -0.00134 -0.00145 0.00186 D9 3.13607 0.00000 -0.00002 0.00011 0.00010 3.13617 D10 -0.00500 0.00005 0.00006 0.00072 0.00078 -0.00423 D11 3.13857 0.00003 0.00002 0.00052 0.00054 3.13910 D12 -0.00293 -0.00005 -0.00007 -0.00082 -0.00089 -0.00382 D13 -3.11410 -0.00004 -0.00003 -0.00051 -0.00054 -3.11464 D14 -0.00027 0.00009 0.00012 0.00136 0.00148 0.00120 D15 -3.13320 -0.00000 0.00002 -0.00006 -0.00004 -3.13324 D16 0.00528 0.00000 0.00001 0.00005 0.00006 0.00534 D17 -3.13819 0.00002 0.00005 0.00024 0.00029 -3.13790 D18 3.11327 -0.00001 -0.00004 -0.00028 -0.00032 3.11294 D19 -0.03021 0.00001 0.00000 -0.00010 -0.00009 -0.03030 D20 1.78193 -0.00001 0.00003 -0.00030 -0.00027 1.78166 D21 -0.33435 -0.00001 0.00001 -0.00035 -0.00034 -0.33470 D22 -2.41165 -0.00000 -0.00006 -0.00016 -0.00022 -2.41187 D23 -1.32274 0.00001 0.00008 0.00007 0.00015 -1.32259 D24 2.84417 0.00000 0.00006 0.00002 0.00008 2.84425 D25 0.76687 0.00001 -0.00001 0.00021 0.00020 0.76707 D26 0.01133 -0.00003 -0.00014 -0.00067 -0.00082 0.01051 D27 -3.07790 -0.00002 -0.00006 -0.00055 -0.00061 -3.07852 D28 -0.00978 0.00000 -0.00001 -0.00012 -0.00013 -0.00991 D29 -3.14127 0.00001 0.00004 0.00013 0.00017 -3.14110 D30 1.14027 0.00001 0.00007 0.00007 0.00013 1.14041 D31 -0.97621 0.00003 0.00011 -0.00014 -0.00003 -0.97623 D32 -3.02565 -0.00001 -0.00010 -0.00023 -0.00033 -3.02598 D33 -3.05121 -0.00001 0.00013 -0.00002 0.00011 -3.05110 D34 1.11550 0.00002 0.00018 -0.00023 -0.00005 1.11544 D35 -0.93394 -0.00002 -0.00003 -0.00032 -0.00036 -0.93430 D36 -0.96267 -0.00001 0.00014 -0.00013 0.00002 -0.96265 D37 -3.07914 0.00002 0.00019 -0.00034 -0.00015 -3.07929 D38 1.15460 -0.00002 -0.00002 -0.00042 -0.00045 1.15416 D39 -0.04369 0.00001 -0.00076 0.00119 0.00042 -0.04327 D40 -3.13064 0.00001 -0.00080 0.00100 0.00020 -3.13043 D41 2.00051 0.00002 -0.00081 0.00135 0.00054 2.00105 D42 -1.08644 0.00001 -0.00085 0.00117 0.00033 -1.08611 D43 -2.18500 0.00003 -0.00058 0.00132 0.00074 -2.18426 D44 1.01124 0.00003 -0.00062 0.00114 0.00052 1.01176 D45 0.11393 0.00001 -0.00003 -0.00019 -0.00022 0.11371 D46 -3.02459 0.00001 -0.00009 -0.00017 -0.00026 -3.02485 D47 -1.93005 -0.00000 0.00011 -0.00008 0.00003 -1.93003 D48 1.21462 -0.00000 0.00004 -0.00006 -0.00002 1.21460 D49 2.25432 -0.00001 -0.00017 -0.00007 -0.00024 2.25408 D50 -0.88420 -0.00001 -0.00023 -0.00005 -0.00028 -0.88447 D51 -3.11070 -0.00001 0.00001 -0.00033 -0.00033 -3.11102 D52 -0.02697 0.00000 -0.00018 0.00012 -0.00006 -0.02703 D53 -0.02157 -0.00000 0.00004 -0.00015 -0.00011 -0.02168 D54 3.06216 0.00001 -0.00015 0.00030 0.00015 3.06231 D55 0.05249 0.00000 -0.00008 0.00036 0.00028 0.05277 D56 -3.12759 0.00001 -0.00010 0.00076 0.00066 -3.12693 D57 -3.03544 0.00001 -0.00012 0.00018 0.00006 -3.03538 D58 0.06766 0.00002 -0.00014 0.00058 0.00044 0.06810 D59 3.13960 -0.00001 -0.00006 -0.00003 -0.00009 3.13951 D60 -0.05199 -0.00000 0.00008 -0.00028 -0.00021 -0.05220 D61 0.05367 -0.00002 0.00013 -0.00047 -0.00034 0.05332 D62 -3.13792 -0.00001 0.00026 -0.00072 -0.00046 -3.13839 D63 -3.11010 0.00001 0.00002 0.00008 0.00011 -3.10999 D64 0.08279 0.00001 0.00005 0.00009 0.00014 0.08293 D65 0.08221 0.00001 -0.00011 0.00034 0.00023 0.08245 D66 -3.00808 0.00000 -0.00009 0.00035 0.00026 -3.00782 D67 -0.03655 0.00000 0.00002 0.00005 0.00008 -0.03647 D68 3.05126 0.00001 -0.00000 0.00004 0.00004 3.05129 D69 3.06418 -0.00000 0.00009 -0.00012 -0.00003 3.06414 D70 -0.03810 -0.00002 0.00010 -0.00053 -0.00042 -0.03852 D71 0.07638 0.00000 -0.00005 -0.00015 -0.00020 0.07617 D72 -3.12457 -0.00001 -0.00014 -0.00029 -0.00043 -3.12500 D73 -3.06825 0.00001 0.00001 -0.00018 -0.00016 -3.06841 D74 0.01398 -0.00001 -0.00008 -0.00031 -0.00039 0.01359 D75 0.00376 0.00003 0.00017 0.00089 0.00107 0.00482 D76 3.13466 0.00002 0.00011 0.00063 0.00075 3.13541 D77 -3.12835 -0.00000 0.00005 -0.00001 0.00004 -3.12831 D78 0.00255 -0.00001 -0.00001 -0.00027 -0.00028 0.00227 D79 -3.06309 -0.00002 -0.00018 -0.00121 -0.00138 -3.06448 D80 0.07817 -0.00002 -0.00015 -0.00123 -0.00138 0.07679 D81 0.08978 -0.00001 -0.00011 -0.00093 -0.00105 0.08874 D82 -3.05214 -0.00001 -0.00009 -0.00095 -0.00104 -3.05318 D83 -3.13890 -0.00000 0.00002 -0.00006 -0.00003 -3.13893 D84 0.00919 -0.00000 0.00002 -0.00013 -0.00011 0.00907 D85 0.00303 -0.00000 -0.00001 -0.00003 -0.00004 0.00299 D86 -3.13208 -0.00000 -0.00001 -0.00011 -0.00012 -3.13220 D87 3.13917 0.00000 -0.00002 0.00003 0.00001 3.13918 D88 -0.00103 0.00000 -0.00003 0.00005 0.00002 -0.00101 D89 -0.00275 0.00000 0.00001 0.00001 0.00002 -0.00273 D90 3.14024 0.00000 -0.00000 0.00003 0.00003 3.14027 D91 -0.00110 0.00000 0.00000 0.00005 0.00005 -0.00105 D92 -3.14061 -0.00000 -0.00000 -0.00002 -0.00002 -3.14064 D93 3.13415 0.00000 0.00001 0.00012 0.00013 3.13428 D94 -0.00536 0.00000 0.00000 0.00005 0.00006 -0.00531 D95 -0.00114 -0.00000 -0.00000 -0.00004 -0.00005 -0.00119 D96 3.14120 -0.00000 -0.00002 -0.00009 -0.00011 3.14109 D97 3.13838 0.00000 0.00000 0.00002 0.00003 3.13840 D98 -0.00247 -0.00000 -0.00001 -0.00002 -0.00003 -0.00250 D99 0.00142 0.00000 0.00000 0.00002 0.00003 0.00145 D100 -3.14106 0.00000 0.00000 0.00003 0.00003 -3.14103 D101 -3.14092 0.00000 0.00002 0.00007 0.00009 -3.14084 D102 -0.00021 0.00000 0.00001 0.00008 0.00009 -0.00012 D103 0.00054 -0.00000 -0.00001 -0.00001 -0.00002 0.00053 D104 3.14073 -0.00000 0.00000 -0.00002 -0.00002 3.14071 D105 -3.14016 -0.00000 -0.00000 -0.00002 -0.00002 -3.14018 D106 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000140 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.007697 0.000006 NO RMS Displacement 0.001510 0.000004 NO Predicted change in Energy=-6.195596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182346 5.354996 7.720379 2 9 0 -0.339325 7.438380 1.427956 3 9 0 2.937935 10.162105 4.813065 4 8 0 2.698495 5.929593 5.036215 5 1 0 1.751675 5.740898 4.980275 6 7 0 5.192293 6.065858 1.654675 7 7 0 4.921992 8.133968 2.533103 8 7 0 4.745196 7.186657 3.481975 9 7 0 1.868129 7.727656 8.746951 10 7 0 -0.077715 9.142383 15.960934 11 6 0 5.187832 7.411223 1.459931 12 6 0 4.905945 5.963972 2.940148 13 6 0 4.396357 7.544262 4.834477 14 6 0 2.890533 7.321590 5.129009 15 6 0 2.003152 8.106191 4.107587 16 6 0 1.189395 7.407195 3.210142 17 6 0 0.439325 8.124270 2.289305 18 6 0 0.426594 9.520523 2.273339 19 6 0 1.260246 10.210048 3.138489 20 6 0 2.038842 9.498660 4.012270 21 6 0 2.537020 7.844322 6.466622 22 6 0 2.186255 7.122930 7.591066 23 6 0 1.759250 5.503045 9.343105 24 6 0 1.635432 6.849627 9.728647 25 6 0 1.270704 7.319025 11.074471 26 6 0 1.110345 6.427947 12.144619 27 6 0 0.763246 6.892468 13.403677 28 6 0 0.572063 8.265767 13.609073 29 6 0 0.732572 9.166312 12.545928 30 6 0 1.079241 8.691329 11.291863 31 6 0 0.213362 8.749006 14.906128 32 1 0 5.392110 7.872955 0.503176 33 1 0 4.807103 5.053859 3.513608 34 1 0 1.162287 6.324689 3.172306 35 1 0 -0.279128 10.020890 1.609968 36 1 0 2.548178 8.922120 6.592518 37 1 0 1.610173 4.620270 9.950226 38 1 0 1.260342 5.362555 12.008511 39 1 0 0.641504 6.198365 14.227804 40 1 0 0.584529 10.228413 12.707848 41 1 0 1.204729 9.379711 10.463821 42 1 0 4.653679 8.591739 4.975386 43 1 0 4.970762 6.928227 5.530401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091819 0.000000 3 F 5.668481 5.442249 0.000000 4 O 2.793081 4.952204 4.245149 0.000000 5 H 2.800459 4.457880 4.580638 0.967059 0.000000 6 N 6.808661 5.703860 5.642411 4.203857 4.796151 7 N 6.491238 5.420946 3.639787 4.008588 4.665441 8 N 5.280837 5.489509 3.727101 2.860918 3.646407 9 N 2.604246 7.650112 4.748314 4.206198 4.260120 10 N 9.346600 14.634873 11.593488 11.720872 11.640089 11 C 7.242529 5.527317 4.885990 4.602373 5.195188 12 C 5.535291 5.654508 5.000520 3.044259 3.763150 13 C 4.245369 5.834577 2.996758 2.351721 3.204329 14 C 3.329297 4.913595 2.858425 1.408242 1.953896 15 C 4.544607 3.621269 2.366073 2.466462 2.533661 16 C 5.053683 2.348221 3.635420 2.791995 2.495211 17 C 6.340628 1.348578 4.094531 4.179231 3.826754 18 C 7.078455 2.374158 3.628866 5.068511 4.834140 19 C 6.739103 3.628594 2.370895 4.898186 4.858702 20 C 5.562429 4.071746 1.374700 3.771186 3.891051 21 C 2.809705 5.816039 2.875256 2.395481 2.692655 22 C 1.772661 6.667983 4.185558 2.865957 2.985818 23 C 1.683499 8.414221 6.604347 4.428704 4.369316 24 C 2.562456 8.552647 6.068935 4.898519 4.877483 25 C 3.992297 9.780679 7.075872 6.358431 6.313561 26 C 4.676998 10.861371 8.428269 7.300684 7.225730 27 C 6.056199 12.038753 9.445550 8.642148 8.559019 28 C 6.763307 12.243153 9.303935 9.136373 9.067669 29 C 6.317745 11.302389 8.102617 8.410528 8.367266 30 C 5.010335 10.043847 6.898750 7.027254 6.999526 31 C 8.187258 13.553019 10.549411 10.561257 10.485117 32 H 8.290398 5.821806 5.462447 5.619667 6.151653 33 H 4.967590 6.043311 5.592545 2.744352 3.458145 34 H 4.760860 2.556932 4.535501 2.447487 1.989206 35 H 8.072579 2.589616 4.541945 6.110984 5.813903 36 H 3.759026 6.100152 2.203617 3.376373 3.654302 37 H 2.416490 9.185389 7.672373 5.200603 5.096690 38 H 4.386141 10.900281 8.810474 7.141619 7.055541 39 H 6.740330 12.897122 10.470059 9.422779 9.325157 40 H 7.153884 11.656489 8.238356 9.044482 9.011960 41 H 4.967951 9.370150 5.962146 6.602541 6.603741 42 H 4.911107 6.232542 2.331561 3.303553 4.068039 43 H 3.878959 6.729587 3.886506 2.530748 3.474897 6 7 8 9 10 6 N 0.000000 7 N 2.263134 0.000000 8 N 2.189775 1.352410 0.000000 9 N 8.006998 6.935638 6.024131 0.000000 10 N 15.553362 14.363865 13.520716 7.604559 0.000000 11 C 1.359394 1.320882 2.082072 8.013814 15.524239 12 C 1.320915 2.207901 1.346988 6.786595 14.299652 13 C 3.595877 2.433180 1.441815 4.661869 12.098321 14 C 4.352696 3.394924 2.484089 3.781495 11.377890 15 C 4.511137 3.316534 2.959010 4.656739 12.079137 16 C 4.499096 3.862495 3.572989 5.587453 12.930551 17 C 5.218288 4.489303 4.565316 6.625705 13.719232 18 C 5.918560 4.711541 5.055498 6.870228 13.702101 19 C 5.902289 4.252645 4.626419 6.163330 12.936195 20 C 5.223662 3.516088 3.598739 5.057944 12.139906 21 C 5.776526 4.609182 3.770501 2.379270 9.932964 22 C 6.737538 5.838617 4.841164 1.342746 8.902721 23 C 8.438869 7.956181 6.789938 2.305678 7.772702 24 C 8.857460 8.014167 6.986067 1.337465 6.858061 25 C 10.280168 9.324752 8.350784 2.437467 5.387058 26 C 11.261987 10.479523 9.424923 3.715862 4.831554 27 C 12.583274 11.704950 10.694981 4.858334 3.508405 28 C 13.003606 11.900267 11.006254 5.060591 2.592666 29 C 12.170510 10.902918 10.108186 4.217991 3.509901 30 C 10.802115 9.580880 8.757717 2.833299 4.831379 31 C 14.407986 13.252970 12.389096 6.458860 1.162793 32 H 2.152086 2.099939 3.124540 8.966569 16.446055 33 H 2.151313 3.234449 2.133931 6.570741 13.982611 34 H 4.314064 4.221072 3.698123 5.791648 13.153935 35 H 6.751350 5.609305 6.064744 7.797830 14.379241 36 H 6.287438 4.768126 4.184997 2.555541 9.731960 37 H 9.150819 8.850307 7.632364 3.342195 7.708897 38 H 11.097604 10.529566 9.390067 4.074419 5.630200 39 H 13.372016 12.602982 11.545122 5.820919 3.491169 40 H 12.677973 11.257252 10.567883 4.856966 3.492935 41 H 10.221709 8.846818 8.129609 2.473262 5.649712 42 H 4.206816 2.499258 2.052536 4.767665 11.973787 43 H 3.976683 3.231096 2.076948 4.540002 11.797697 11 12 13 14 15 11 C 0.000000 12 C 2.089268 0.000000 13 C 3.468674 2.519023 0.000000 14 C 4.329868 3.270493 1.550432 0.000000 15 C 4.199435 3.791863 2.563507 1.564081 0.000000 16 C 4.364717 3.996065 3.597480 2.565785 1.398644 17 C 4.872845 5.004116 4.740508 3.836227 2.398339 18 C 5.270690 5.758322 5.120943 4.365908 2.801845 19 C 5.106556 5.599966 4.451740 3.868229 2.432545 20 C 4.559383 4.675869 3.170738 2.590776 1.396184 21 C 5.681667 4.645809 2.492201 1.478996 2.432825 22 C 6.832525 5.510984 3.558210 2.568501 3.624218 23 C 8.805723 7.149266 5.607907 4.727104 5.852051 24 C 9.017018 7.587118 5.661990 4.791106 5.771524 25 C 10.382282 9.012123 6.982690 6.162172 7.049368 26 C 11.478471 9.967153 8.092108 7.292904 8.258783 27 C 12.747515 11.292010 9.330355 8.554509 9.456626 28 C 13.024486 11.743371 9.598923 8.841847 9.609980 29 C 12.075968 10.951851 8.690273 7.941692 8.599060 30 C 10.732478 9.582968 7.349616 6.567932 7.267036 31 C 14.399140 13.151480 10.972101 10.237031 10.964718 32 H 1.081806 3.133592 4.456426 5.287742 4.952899 33 H 3.149558 1.080247 2.848774 3.380143 4.187085 34 H 4.507527 3.768154 3.835281 2.794518 2.180723 35 H 6.059746 6.716617 6.196072 5.451295 3.887541 36 H 5.966074 5.258281 2.899132 2.195623 2.671643 37 H 9.626743 7.861860 6.517932 5.672794 6.814874 38 H 11.440925 9.792208 8.127804 7.336409 8.396661 39 H 13.607304 12.068620 10.205143 9.439695 10.388103 40 H 12.475681 11.500785 9.150119 8.438369 8.971110 41 H 10.040423 9.053835 6.726431 5.961376 6.531542 42 H 3.746647 3.333315 1.087786 2.178431 2.830923 43 H 4.104769 2.764670 1.092588 2.154809 3.495527 16 17 18 19 20 16 C 0.000000 17 C 1.387350 0.000000 18 C 2.434259 1.396402 0.000000 19 C 2.804663 2.396976 1.385245 0.000000 20 C 2.395662 2.723235 2.371435 1.369590 0.000000 21 C 3.551315 4.682806 4.984693 4.278233 3.001476 22 C 4.501893 5.671254 6.092871 5.496657 4.298093 23 C 6.446996 7.639968 8.240005 7.803982 6.667901 24 C 6.557496 7.641937 8.011030 7.406982 6.313247 25 C 7.865244 8.861081 9.111478 8.446178 7.430715 26 C 8.988330 10.022724 10.366953 9.769193 8.742225 27 C 10.215415 11.187114 11.441347 10.799418 9.829441 28 C 10.452560 11.321430 11.405895 10.671783 9.786219 29 C 9.511050 10.313591 10.283246 9.479859 8.639451 30 C 8.183847 9.043069 9.080048 8.295587 7.386818 31 C 11.813094 12.634301 12.658122 11.904114 11.071156 32 H 5.020698 5.271005 5.523071 5.429473 5.118698 33 H 4.326442 5.477575 6.377948 6.269545 5.260056 34 H 1.083506 2.130929 3.400403 3.886740 3.398231 35 H 3.398310 2.138887 1.090170 2.177574 3.378870 36 H 3.947374 4.858134 4.849176 3.904849 2.692490 37 H 7.305665 8.505211 9.184113 8.818607 7.696868 38 H 9.033100 10.137264 10.618729 10.108189 9.036222 39 H 11.097312 12.094534 12.409357 11.808867 10.825970 40 H 9.926306 10.629889 10.459685 9.593204 8.846504 41 H 7.517108 8.305702 8.228566 7.372450 6.506335 42 H 4.064541 5.019396 5.102151 4.184316 2.930439 43 H 4.462259 5.698170 6.162623 5.500866 4.184257 21 22 23 24 25 21 C 0.000000 22 C 1.381238 0.000000 23 C 3.789546 2.424046 0.000000 24 C 3.527477 2.224265 1.406149 0.000000 25 C 4.807470 3.607048 2.556186 1.471259 0.000000 26 C 6.023386 4.730267 3.020762 2.508077 1.401768 27 C 7.223229 5.988698 4.405765 3.777352 2.421707 28 C 7.419790 6.334674 5.219246 4.265432 2.794392 29 C 6.477781 5.553310 4.973094 3.757560 2.422239 30 C 5.111310 4.169082 3.798055 2.478882 1.402546 31 C 8.800176 7.748971 6.623689 5.695281 4.224265 32 H 6.611735 7.815256 9.846750 10.013448 11.359802 33 H 4.654058 5.270253 6.593497 7.204928 8.648915 34 H 3.879651 4.605555 6.253816 6.594318 7.965216 35 H 6.021231 7.088711 9.185168 8.923867 9.963878 36 H 1.085183 2.089299 4.458498 3.868286 4.928464 37 H 4.836224 3.487236 1.081717 2.240484 2.943203 38 H 6.204967 4.844590 2.715334 2.747700 2.168021 39 H 8.157089 6.876581 5.058964 4.653434 3.405184 40 H 6.960532 6.196047 5.918662 4.625606 3.406361 41 H 4.484419 3.782746 4.073332 2.669702 2.150273 42 H 2.694932 3.884245 6.082328 5.893918 7.089651 43 H 2.763845 3.469544 5.184753 5.362451 6.676816 26 27 28 29 30 26 C 0.000000 27 C 1.386176 0.000000 28 C 2.410800 1.401674 0.000000 29 C 2.793279 2.430441 1.402506 0.000000 30 C 2.418896 2.792045 2.409937 1.385088 0.000000 31 C 3.717233 2.450809 1.429873 2.452400 3.716986 32 H 12.487784 13.740839 13.969670 12.977362 11.647589 33 H 9.489388 10.841896 11.409221 10.728321 9.361057 34 H 8.973058 10.254879 10.632133 9.804298 8.457841 35 H 11.216896 12.246025 12.156624 11.015854 9.866711 36 H 6.254126 7.327848 7.319008 6.228896 4.928984 37 H 2.886674 4.219774 5.268252 5.307952 4.319190 38 H 1.084475 2.129372 3.385878 3.877619 3.409857 39 H 2.147598 1.084336 2.159120 3.412581 3.876369 40 H 3.877789 3.412426 2.159708 1.084524 2.147646 41 H 3.398074 3.876086 3.396138 2.145610 1.084099 42 H 8.284631 9.437112 9.555438 8.545076 7.258402 43 H 7.674698 8.927091 9.295296 8.496405 7.172650 31 32 33 34 35 31 C 0.000000 32 H 15.330750 0.000000 33 H 12.827551 4.165602 0.000000 34 H 12.019165 5.235722 3.875072 0.000000 35 H 13.365931 6.164540 7.359687 4.263857 0.000000 36 H 8.636981 6.802116 5.435612 4.512780 5.833246 37 H 6.599887 10.683153 7.199889 7.003274 10.114151 38 H 4.578253 12.479837 9.210764 8.888973 11.497815 39 H 2.673798 14.619778 11.552320 11.068478 13.216242 40 H 2.675601 13.327229 11.363986 10.319855 11.133369 41 H 4.595072 10.909579 8.944023 7.905766 9.000203 42 H 10.879374 4.589400 3.831048 4.536565 6.140122 43 H 10.670162 5.132546 2.758168 4.519884 7.245392 36 37 38 39 40 36 H 0.000000 37 H 5.537145 0.000000 38 H 6.607723 2.215831 0.000000 39 H 8.327775 4.661156 2.450878 0.000000 40 H 6.554356 6.333063 4.962093 4.307528 0.000000 41 H 4.123254 4.804211 4.304266 4.960419 2.478024 42 H 2.675332 7.055815 8.450279 10.364990 8.889750 43 H 3.312494 6.012910 7.627874 9.742690 9.035819 41 42 43 41 H 0.000000 42 H 6.529860 0.000000 43 H 6.673186 1.782093 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150389 0.0583499 0.0551658 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5070173496 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= 0.001661 -0.001103 0.000689 Rot= 1.000000 0.000021 -0.000016 -0.000068 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2666 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3001 858. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721121 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041509 0.000016763 0.000019883 2 9 -0.000001246 -0.000006667 -0.000025681 3 9 -0.000011794 -0.000002276 -0.000008500 4 8 0.000026972 0.000042033 -0.000017608 5 1 -0.000022114 0.000006414 -0.000020411 6 7 0.000034359 0.000053067 -0.000015152 7 7 0.000026841 -0.000055084 -0.000021678 8 7 0.000004934 -0.000024176 0.000021665 9 7 -0.000010070 0.000009250 0.000018393 10 7 -0.000028604 -0.000008374 -0.000017982 11 6 -0.000028140 0.000036234 -0.000088805 12 6 -0.000039418 0.000005802 0.000077496 13 6 -0.000026118 -0.000017687 0.000016784 14 6 -0.000044621 -0.000020605 0.000013984 15 6 0.000036998 -0.000021484 0.000022909 16 6 0.000011324 0.000002141 0.000008008 17 6 -0.000017189 0.000051017 0.000025262 18 6 0.000002610 -0.000062189 -0.000004525 19 6 -0.000016874 0.000049473 -0.000005951 20 6 0.000035595 -0.000019632 0.000008394 21 6 0.000009324 0.000003399 -0.000018732 22 6 0.000022879 -0.000039761 0.000013530 23 6 0.000054467 -0.000013159 -0.000025322 24 6 -0.000041511 0.000030069 0.000020316 25 6 0.000004332 0.000015490 -0.000013789 26 6 0.000004526 0.000007454 -0.000023955 27 6 -0.000006221 0.000027290 0.000003973 28 6 -0.000021658 -0.000019484 -0.000025590 29 6 -0.000006831 -0.000005575 0.000021450 30 6 0.000021886 -0.000034475 -0.000016585 31 6 0.000062001 0.000020557 0.000047677 32 1 0.000005379 0.000002020 -0.000015041 33 1 -0.000005276 -0.000006064 0.000008519 34 1 -0.000011086 -0.000011607 0.000004791 35 1 -0.000008196 0.000004080 -0.000002782 36 1 -0.000000114 0.000002671 0.000011665 37 1 0.000002932 -0.000010522 0.000000052 38 1 -0.000001008 -0.000007959 -0.000002410 39 1 -0.000000054 -0.000001305 0.000003788 40 1 0.000001332 0.000000307 0.000003515 41 1 0.000002542 0.000004349 -0.000004508 42 1 0.000003378 0.000006309 -0.000001713 43 1 0.000015038 -0.000008106 0.000004668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088805 RMS 0.000024559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079463 RMS 0.000016802 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -5.11D-07 DEPred=-6.20D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.05D-03 DXMaxT set to 1.35D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00555 0.00889 0.01142 0.01179 Eigenvalues --- 0.01278 0.01456 0.01556 0.01671 0.01709 Eigenvalues --- 0.01785 0.01821 0.01891 0.02020 0.02029 Eigenvalues --- 0.02064 0.02067 0.02123 0.02126 0.02135 Eigenvalues --- 0.02144 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02206 0.02235 0.02285 0.02297 0.02339 Eigenvalues --- 0.02429 0.02449 0.02504 0.02520 0.03504 Eigenvalues --- 0.04465 0.05458 0.06120 0.06789 0.07453 Eigenvalues --- 0.07868 0.08458 0.09376 0.11849 0.12893 Eigenvalues --- 0.15806 0.15884 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16024 0.16057 Eigenvalues --- 0.16267 0.17670 0.20266 0.22033 0.22150 Eigenvalues --- 0.22843 0.22975 0.23251 0.23565 0.23706 Eigenvalues --- 0.23841 0.24006 0.24570 0.24837 0.24943 Eigenvalues --- 0.25001 0.25118 0.25154 0.25628 0.25842 Eigenvalues --- 0.27205 0.27880 0.29963 0.32307 0.33538 Eigenvalues --- 0.34265 0.34443 0.34952 0.35089 0.35298 Eigenvalues --- 0.35349 0.35367 0.35440 0.35519 0.35636 Eigenvalues --- 0.35782 0.35818 0.35903 0.36263 0.37549 Eigenvalues --- 0.39725 0.41050 0.41562 0.42057 0.42351 Eigenvalues --- 0.43297 0.43721 0.44238 0.45339 0.45631 Eigenvalues --- 0.46311 0.46583 0.46670 0.46780 0.47959 Eigenvalues --- 0.48749 0.49456 0.51376 0.51880 0.52462 Eigenvalues --- 0.53573 0.53745 0.54188 0.55706 0.56732 Eigenvalues --- 0.59729 0.65581 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.48321417D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29448 0.00790 -0.21709 -0.09046 -0.00132 RFO-DIIS coefs: 0.01069 -0.00421 Iteration 1 RMS(Cart)= 0.00129498 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34984 -0.00002 0.00008 -0.00012 -0.00004 3.34980 R2 3.18135 -0.00002 -0.00001 -0.00012 -0.00013 3.18122 R3 2.54844 0.00002 -0.00005 0.00008 0.00003 2.54847 R4 2.59781 -0.00001 -0.00012 0.00014 0.00001 2.59782 R5 1.82748 0.00002 -0.00011 0.00008 -0.00003 1.82744 R6 2.66119 -0.00005 0.00031 -0.00026 0.00006 2.66125 R7 2.56888 -0.00001 0.00007 -0.00004 0.00002 2.56891 R8 2.49617 0.00008 -0.00008 0.00016 0.00009 2.49625 R9 2.55569 0.00005 -0.00004 0.00010 0.00006 2.55574 R10 2.49611 0.00000 -0.00003 0.00002 -0.00001 2.49610 R11 2.54544 -0.00004 0.00003 -0.00009 -0.00006 2.54537 R12 2.72464 0.00002 -0.00002 0.00007 0.00005 2.72469 R13 2.53742 0.00001 -0.00006 0.00008 0.00002 2.53744 R14 2.52744 -0.00002 0.00012 -0.00013 -0.00001 2.52743 R15 2.19736 -0.00001 0.00003 -0.00002 0.00001 2.19737 R16 2.04432 0.00001 -0.00004 0.00006 0.00002 2.04434 R17 2.04137 0.00001 -0.00004 0.00004 0.00001 2.04138 R18 2.92989 0.00000 -0.00004 0.00007 0.00003 2.92992 R19 2.05562 0.00001 -0.00003 0.00003 -0.00000 2.05562 R20 2.06469 0.00002 -0.00006 0.00007 0.00001 2.06470 R21 2.95568 -0.00004 -0.00004 -0.00024 -0.00027 2.95541 R22 2.79490 0.00001 -0.00000 0.00003 0.00003 2.79492 R23 2.64305 0.00000 -0.00007 0.00004 -0.00003 2.64302 R24 2.63840 0.00001 0.00014 -0.00007 0.00008 2.63848 R25 2.62171 0.00001 0.00001 0.00001 0.00001 2.62173 R26 2.04753 0.00001 -0.00001 0.00004 0.00003 2.04756 R27 2.63882 -0.00004 0.00013 -0.00018 -0.00005 2.63877 R28 2.61773 0.00002 -0.00007 0.00014 0.00007 2.61781 R29 2.06012 0.00001 -0.00002 0.00004 0.00001 2.06014 R30 2.58815 0.00004 -0.00014 0.00016 0.00002 2.58817 R31 2.61016 0.00002 0.00000 -0.00003 -0.00002 2.61014 R32 2.05070 0.00000 -0.00001 0.00002 0.00001 2.05071 R33 2.65724 0.00003 -0.00009 0.00015 0.00006 2.65730 R34 2.04415 0.00001 -0.00001 0.00003 0.00001 2.04416 R35 2.78028 -0.00003 0.00007 -0.00011 -0.00004 2.78023 R36 2.64896 -0.00001 0.00004 -0.00005 -0.00002 2.64894 R37 2.65043 -0.00002 0.00004 -0.00007 -0.00004 2.65039 R38 2.61949 0.00002 0.00000 0.00004 0.00004 2.61954 R39 2.04936 0.00001 -0.00005 0.00004 -0.00001 2.04935 R40 2.64878 -0.00002 0.00003 -0.00006 -0.00003 2.64875 R41 2.04910 0.00000 -0.00003 0.00002 -0.00001 2.04909 R42 2.65035 -0.00001 0.00004 -0.00004 -0.00000 2.65035 R43 2.70207 0.00002 -0.00008 0.00009 0.00001 2.70208 R44 2.61744 0.00002 -0.00003 0.00006 0.00003 2.61747 R45 2.04945 0.00000 -0.00002 0.00001 -0.00001 2.04944 R46 2.04865 0.00001 -0.00002 0.00003 0.00001 2.04866 A1 1.55396 0.00000 -0.00000 0.00001 0.00001 1.55396 A2 1.90731 -0.00002 0.00008 -0.00014 -0.00007 1.90724 A3 1.78753 0.00005 -0.00020 0.00030 0.00010 1.78763 A4 1.78552 0.00006 -0.00021 0.00036 0.00015 1.78568 A5 1.91558 -0.00002 0.00009 -0.00016 -0.00007 1.91551 A6 2.11303 0.00003 -0.00010 0.00019 0.00009 2.11312 A7 2.25408 -0.00001 0.00001 -0.00003 -0.00002 2.25406 A8 1.95780 -0.00000 0.00005 -0.00003 0.00001 1.95781 A9 2.01063 -0.00007 0.00025 -0.00042 -0.00017 2.01046 A10 2.15135 0.00003 -0.00013 0.00018 0.00006 2.15141 A11 2.12118 0.00004 -0.00012 0.00024 0.00011 2.12129 A12 1.92550 -0.00002 0.00007 -0.00009 -0.00002 1.92548 A13 2.21610 0.00001 0.00003 0.00005 0.00008 2.21618 A14 2.14159 0.00000 -0.00010 0.00003 -0.00007 2.14152 A15 1.95796 0.00000 -0.00002 0.00002 -0.00000 1.95795 A16 1.87875 -0.00000 0.00002 -0.00008 -0.00007 1.87869 A17 1.90758 -0.00000 0.00005 -0.00003 0.00003 1.90761 A18 1.92137 -0.00000 0.00010 -0.00005 0.00006 1.92143 A19 1.88454 0.00001 -0.00003 0.00008 0.00005 1.88459 A20 1.91353 -0.00000 -0.00012 0.00006 -0.00006 1.91347 A21 1.83577 0.00000 -0.00010 0.00003 -0.00007 1.83570 A22 1.95568 -0.00003 0.00014 -0.00026 -0.00011 1.95556 A23 1.95666 0.00002 -0.00029 0.00018 -0.00011 1.95655 A24 1.93363 0.00001 0.00010 0.00003 0.00013 1.93376 A25 1.93178 -0.00001 -0.00000 0.00001 0.00001 1.93179 A26 1.85221 0.00001 0.00015 0.00001 0.00016 1.85237 A27 2.09258 -0.00004 0.00013 -0.00011 0.00002 2.09260 A28 2.12985 0.00004 -0.00006 0.00016 0.00010 2.12995 A29 2.05953 -0.00000 -0.00007 -0.00003 -0.00010 2.05942 A30 2.07389 0.00001 0.00016 -0.00009 0.00006 2.07395 A31 2.13681 -0.00000 -0.00006 0.00008 0.00002 2.13683 A32 2.07109 -0.00000 -0.00008 0.00001 -0.00007 2.07102 A33 2.06374 0.00000 -0.00005 0.00003 -0.00002 2.06372 A34 2.08976 -0.00001 0.00015 -0.00009 0.00006 2.08982 A35 2.12861 0.00000 -0.00011 0.00008 -0.00003 2.12857 A36 2.07725 0.00001 -0.00011 0.00019 0.00008 2.07733 A37 2.06212 -0.00001 0.00000 -0.00010 -0.00009 2.06202 A38 2.14261 -0.00000 0.00011 -0.00009 0.00001 2.14262 A39 2.07376 -0.00002 0.00023 -0.00037 -0.00014 2.07363 A40 2.04685 0.00001 0.00007 -0.00012 -0.00005 2.04681 A41 2.08607 -0.00001 0.00004 -0.00010 -0.00006 2.08601 A42 2.14964 -0.00000 -0.00013 0.00024 0.00012 2.14976 A43 2.22985 0.00004 0.00004 -0.00001 0.00004 2.22989 A44 2.04148 -0.00001 -0.00003 0.00003 0.00000 2.04149 A45 2.01185 -0.00003 -0.00001 -0.00003 -0.00004 2.01181 A46 1.96692 0.00000 -0.00004 0.00004 -0.00000 1.96692 A47 2.19055 0.00003 0.00002 0.00001 0.00004 2.19058 A48 2.12438 -0.00003 0.00002 -0.00004 -0.00002 2.12436 A49 1.95048 0.00000 0.00005 -0.00000 0.00005 1.95054 A50 2.09886 -0.00001 -0.00006 -0.00001 -0.00006 2.09880 A51 2.23381 0.00001 0.00000 0.00001 0.00001 2.23382 A52 1.99556 -0.00001 -0.00006 -0.00001 -0.00007 1.99550 A53 2.10030 -0.00001 0.00003 -0.00004 -0.00001 2.10029 A54 2.18728 0.00002 0.00002 0.00005 0.00007 2.18735 A55 2.12221 0.00000 -0.00002 0.00003 0.00001 2.12222 A56 2.08035 -0.00000 0.00002 -0.00003 -0.00001 2.08034 A57 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A58 2.10487 -0.00000 0.00000 -0.00001 -0.00001 2.10486 A59 2.10931 -0.00000 0.00004 -0.00002 0.00003 2.10934 A60 2.06899 0.00000 -0.00004 0.00002 -0.00002 2.06897 A61 2.08930 0.00001 -0.00004 0.00004 0.00000 2.08930 A62 2.09895 -0.00000 -0.00002 0.00001 -0.00001 2.09894 A63 2.09494 -0.00000 0.00006 -0.00005 0.00001 2.09495 A64 2.09718 -0.00001 0.00006 -0.00006 0.00000 2.09718 A65 2.09239 0.00001 -0.00004 0.00004 -0.00000 2.09239 A66 2.09362 0.00000 -0.00002 0.00002 -0.00000 2.09362 A67 2.08838 0.00000 -0.00005 0.00004 -0.00001 2.08837 A68 2.09442 -0.00000 0.00006 -0.00005 0.00001 2.09443 A69 2.10039 0.00000 -0.00002 0.00002 0.00000 2.10039 A70 2.10602 0.00000 0.00002 -0.00001 0.00001 2.10603 A71 2.07956 0.00000 0.00002 -0.00001 0.00001 2.07957 A72 2.09760 -0.00000 -0.00004 0.00002 -0.00002 2.09758 A73 3.14190 -0.00000 -0.00018 0.00015 -0.00003 3.14187 A74 3.14229 -0.00006 0.00019 -0.00212 -0.00192 3.14036 D1 -0.00655 -0.00002 -0.00012 -0.00006 -0.00017 -0.00673 D2 3.08010 -0.00001 -0.00008 0.00015 0.00007 3.08018 D3 0.00099 0.00002 0.00004 0.00020 0.00024 0.00123 D4 3.13487 0.00000 0.00007 0.00005 0.00012 3.13499 D5 -2.88638 0.00001 0.00133 0.00018 0.00152 -2.88487 D6 -0.78422 0.00001 0.00147 0.00009 0.00156 -0.78266 D7 1.29634 0.00001 0.00156 0.00005 0.00161 1.29795 D8 0.00186 0.00002 0.00004 0.00007 0.00011 0.00197 D9 3.13617 -0.00000 0.00007 -0.00008 -0.00000 3.13616 D10 -0.00423 -0.00001 -0.00002 -0.00013 -0.00015 -0.00438 D11 3.13910 -0.00001 0.00012 -0.00011 0.00001 3.13912 D12 -0.00382 0.00001 0.00002 -0.00010 -0.00008 -0.00390 D13 -3.11464 0.00001 0.00012 -0.00002 0.00009 -3.11455 D14 0.00120 -0.00002 -0.00004 0.00001 -0.00002 0.00118 D15 -3.13324 0.00001 -0.00007 0.00016 0.00009 -3.13315 D16 0.00534 0.00001 -0.00000 0.00015 0.00015 0.00549 D17 -3.13790 -0.00000 -0.00013 0.00013 -0.00001 -3.13791 D18 3.11294 0.00000 -0.00011 0.00008 -0.00003 3.11291 D19 -0.03030 -0.00000 -0.00024 0.00005 -0.00019 -0.03049 D20 1.78166 -0.00001 -0.00000 -0.00016 -0.00017 1.78149 D21 -0.33470 -0.00000 -0.00013 -0.00006 -0.00019 -0.33489 D22 -2.41187 0.00000 -0.00002 -0.00007 -0.00009 -2.41196 D23 -1.32259 -0.00000 0.00011 -0.00007 0.00004 -1.32255 D24 2.84425 -0.00000 -0.00001 0.00003 0.00001 2.84426 D25 0.76707 0.00001 0.00009 0.00002 0.00011 0.76719 D26 0.01051 0.00001 0.00016 -0.00012 0.00005 0.01056 D27 -3.07852 -0.00000 0.00013 -0.00032 -0.00019 -3.07871 D28 -0.00991 0.00001 -0.00014 0.00028 0.00014 -0.00977 D29 -3.14110 -0.00000 -0.00014 0.00012 -0.00002 -3.14112 D30 1.14041 -0.00001 0.00041 0.00015 0.00057 1.14097 D31 -0.97623 0.00002 0.00025 0.00043 0.00068 -0.97556 D32 -3.02598 0.00001 0.00000 0.00040 0.00040 -3.02558 D33 -3.05110 -0.00002 0.00049 0.00003 0.00052 -3.05058 D34 1.11544 0.00001 0.00032 0.00031 0.00063 1.11607 D35 -0.93430 0.00000 0.00008 0.00027 0.00035 -0.93395 D36 -0.96265 -0.00002 0.00038 0.00012 0.00050 -0.96214 D37 -3.07929 0.00002 0.00022 0.00040 0.00061 -3.07867 D38 1.15416 0.00001 -0.00003 0.00036 0.00033 1.15449 D39 -0.04327 0.00002 -0.00033 0.00064 0.00031 -0.04296 D40 -3.13043 0.00001 -0.00032 0.00032 -0.00000 -3.13043 D41 2.00105 0.00000 -0.00030 0.00053 0.00023 2.00129 D42 -1.08611 0.00000 -0.00029 0.00021 -0.00008 -1.08619 D43 -2.18426 -0.00000 -0.00016 0.00057 0.00041 -2.18385 D44 1.01176 -0.00000 -0.00015 0.00025 0.00010 1.01186 D45 0.11371 0.00001 0.00001 -0.00031 -0.00031 0.11340 D46 -3.02485 0.00001 -0.00009 -0.00024 -0.00034 -3.02519 D47 -1.93003 -0.00000 0.00032 -0.00048 -0.00016 -1.93019 D48 1.21460 -0.00000 0.00022 -0.00041 -0.00019 1.21441 D49 2.25408 -0.00001 0.00011 -0.00052 -0.00041 2.25367 D50 -0.88447 -0.00001 0.00001 -0.00045 -0.00044 -0.88492 D51 -3.11102 -0.00000 -0.00020 -0.00010 -0.00030 -3.11132 D52 -0.02703 -0.00000 0.00003 -0.00013 -0.00010 -0.02713 D53 -0.02168 -0.00000 -0.00020 0.00021 0.00001 -0.02168 D54 3.06231 0.00000 0.00002 0.00018 0.00021 3.06252 D55 0.05277 -0.00000 0.00070 -0.00051 0.00019 0.05296 D56 -3.12693 0.00000 0.00036 0.00018 0.00054 -3.12639 D57 -3.03538 -0.00000 0.00070 -0.00082 -0.00012 -3.03551 D58 0.06810 0.00000 0.00036 -0.00013 0.00023 0.06833 D59 3.13951 -0.00001 0.00022 -0.00052 -0.00030 3.13921 D60 -0.05220 -0.00000 -0.00013 -0.00001 -0.00014 -0.05234 D61 0.05332 -0.00001 -0.00000 -0.00049 -0.00050 0.05283 D62 -3.13839 -0.00000 -0.00035 0.00001 -0.00034 -3.13872 D63 -3.10999 0.00001 -0.00003 0.00026 0.00022 -3.10977 D64 0.08293 0.00001 0.00002 0.00026 0.00028 0.08321 D65 0.08245 -0.00000 0.00033 -0.00026 0.00006 0.08251 D66 -3.00782 -0.00000 0.00038 -0.00026 0.00012 -3.00769 D67 -0.03647 0.00000 -0.00018 0.00034 0.00015 -0.03632 D68 3.05129 0.00000 -0.00025 0.00033 0.00009 3.05138 D69 3.06414 0.00000 -0.00051 0.00056 0.00005 3.06419 D70 -0.03852 -0.00001 -0.00016 -0.00015 -0.00031 -0.03883 D71 0.07617 -0.00001 -0.00024 -0.00016 -0.00040 0.07578 D72 -3.12500 0.00000 -0.00020 0.00007 -0.00013 -3.12513 D73 -3.06841 -0.00001 -0.00014 -0.00023 -0.00037 -3.06878 D74 0.01359 0.00000 -0.00010 0.00000 -0.00010 0.01350 D75 0.00482 -0.00002 0.00005 -0.00032 -0.00028 0.00455 D76 3.13541 -0.00001 0.00005 -0.00015 -0.00010 3.13531 D77 -3.12831 -0.00000 0.00002 -0.00016 -0.00014 -3.12845 D78 0.00227 0.00000 0.00002 0.00002 0.00003 0.00230 D79 -3.06448 -0.00001 -0.00082 -0.00049 -0.00131 -3.06579 D80 0.07679 -0.00001 -0.00082 -0.00048 -0.00129 0.07550 D81 0.08874 -0.00001 -0.00083 -0.00067 -0.00149 0.08724 D82 -3.05318 -0.00001 -0.00082 -0.00066 -0.00148 -3.05466 D83 -3.13893 0.00000 -0.00000 0.00000 0.00000 -3.13893 D84 0.00907 -0.00000 -0.00007 -0.00004 -0.00011 0.00897 D85 0.00299 0.00000 -0.00001 -0.00001 -0.00001 0.00297 D86 -3.13220 -0.00000 -0.00008 -0.00005 -0.00012 -3.13232 D87 3.13918 -0.00000 0.00000 -0.00001 -0.00001 3.13917 D88 -0.00101 -0.00000 0.00002 -0.00001 0.00000 -0.00101 D89 -0.00273 -0.00000 0.00001 -0.00000 0.00001 -0.00272 D90 3.14027 0.00000 0.00002 -0.00000 0.00002 3.14029 D91 -0.00105 -0.00000 0.00001 -0.00002 -0.00001 -0.00106 D92 -3.14064 -0.00000 -0.00003 0.00001 -0.00002 -3.14065 D93 3.13428 0.00000 0.00008 0.00002 0.00009 3.13437 D94 -0.00531 0.00000 0.00004 0.00005 0.00009 -0.00522 D95 -0.00119 0.00000 -0.00001 0.00006 0.00005 -0.00114 D96 3.14109 0.00000 -0.00003 0.00010 0.00007 3.14117 D97 3.13840 0.00000 0.00002 0.00003 0.00005 3.13845 D98 -0.00250 0.00000 0.00001 0.00007 0.00008 -0.00242 D99 0.00145 -0.00000 0.00001 -0.00007 -0.00005 0.00139 D100 -3.14103 -0.00000 0.00002 -0.00002 0.00000 -3.14103 D101 -3.14084 -0.00000 0.00003 -0.00011 -0.00008 -3.14092 D102 -0.00012 -0.00000 0.00004 -0.00006 -0.00003 -0.00015 D103 0.00053 0.00000 -0.00001 0.00004 0.00003 0.00055 D104 3.14071 0.00000 -0.00002 0.00004 0.00001 3.14072 D105 -3.14018 -0.00000 -0.00002 -0.00001 -0.00003 -3.14021 D106 -0.00000 -0.00000 -0.00003 -0.00001 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007270 0.000006 NO RMS Displacement 0.001295 0.000004 NO Predicted change in Energy=-2.216072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181726 5.354979 7.720281 2 9 0 -0.339548 7.436772 1.428686 3 9 0 2.937811 10.162064 4.812400 4 8 0 2.699033 5.929527 5.036492 5 1 0 1.752310 5.740852 4.979167 6 7 0 5.192351 6.067191 1.654093 7 7 0 4.922097 8.134866 2.533260 8 7 0 4.745473 7.187244 3.481899 9 7 0 1.868420 7.727657 8.747058 10 7 0 -0.078775 9.142558 15.960630 11 6 0 5.187802 7.412622 1.459722 12 6 0 4.906087 5.964792 2.939591 13 6 0 4.396722 7.544317 4.834594 14 6 0 2.890890 7.321591 5.129118 15 6 0 2.003405 8.105722 4.107647 16 6 0 1.189500 7.406408 3.210612 17 6 0 0.438958 8.123093 2.289846 18 6 0 0.425797 9.519315 2.273690 19 6 0 1.259503 10.209326 3.138462 20 6 0 2.038703 9.498215 4.011946 21 6 0 2.537335 7.844281 6.466751 22 6 0 2.186413 7.122903 7.591140 23 6 0 1.758817 5.503045 9.342981 24 6 0 1.635294 6.849648 9.728665 25 6 0 1.270670 7.319092 11.074476 26 6 0 1.108351 6.427865 12.144193 27 6 0 0.761378 6.892475 13.403278 28 6 0 0.572327 8.265989 13.609107 29 6 0 0.734770 9.166678 12.546378 30 6 0 1.081299 8.691599 11.292293 31 6 0 0.213857 8.749323 14.906198 32 1 0 5.391991 7.874691 0.503101 33 1 0 4.807349 5.054500 3.512792 34 1 0 1.162436 6.323876 3.173101 35 1 0 -0.280366 10.019288 1.610479 36 1 0 2.548627 8.922072 6.592731 37 1 0 1.609509 4.620228 9.949999 38 1 0 1.256592 5.362275 12.007752 39 1 0 0.638099 6.198251 14.227069 40 1 0 0.588376 10.228949 12.708630 41 1 0 1.208283 9.380105 10.464578 42 1 0 4.654145 8.591721 4.975857 43 1 0 4.971187 6.928035 5.530258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090476 0.000000 3 F 5.668819 5.442225 0.000000 4 O 2.792926 4.951871 4.245186 0.000000 5 H 2.801250 4.456223 4.580430 0.967042 0.000000 6 N 6.809534 5.703373 5.641440 4.204309 4.795467 7 N 6.491732 5.421469 3.638874 4.008953 4.664902 8 N 5.281465 5.489570 3.726584 2.861211 3.645941 9 N 2.604233 7.649726 4.748839 4.206125 4.261206 10 N 9.346603 14.634040 11.594060 11.720776 11.641177 11 C 7.243271 5.527489 4.884909 4.602914 5.194604 12 C 5.536155 5.653869 4.999862 3.044557 3.762490 13 C 4.245774 5.834726 2.996917 2.351692 3.204107 14 C 3.329354 4.913470 2.858461 1.408272 1.953864 15 C 4.544173 3.621292 2.366079 2.466268 2.532826 16 C 5.052721 2.348227 3.635375 2.791721 2.493715 17 C 6.339505 1.348593 4.094502 4.178963 3.825233 18 C 7.077453 2.374189 3.628826 5.068259 4.832807 19 C 6.738564 3.628684 2.370869 4.898106 4.857809 20 C 5.562249 4.071714 1.374706 3.771109 3.890413 21 C 2.809700 5.815894 2.875653 2.395427 2.693248 22 C 1.772640 6.667446 4.185988 2.865859 2.986789 23 C 1.683428 8.412996 6.604745 4.428514 4.370294 24 C 2.562466 8.551863 6.069457 4.898433 4.878611 25 C 3.992291 9.779975 7.076401 6.358330 6.314713 26 C 4.676988 10.859853 8.428901 7.300550 7.226636 27 C 6.056215 12.037406 9.446177 8.642042 8.560013 28 C 6.763314 12.242621 9.304444 9.136283 9.068877 29 C 6.317748 11.302646 8.103000 8.410462 8.368653 30 C 5.010314 10.044110 6.899125 7.027173 7.000909 31 C 8.187276 13.552578 10.549906 10.561176 10.486356 32 H 8.291106 5.822286 5.461239 5.620260 6.151074 33 H 4.968616 6.042289 5.592080 2.744508 3.457542 34 H 4.759681 2.556849 4.535520 2.447216 1.987396 35 H 8.071391 2.589583 4.541953 6.110689 5.812473 36 H 3.759008 6.100412 2.204229 3.376363 3.654842 37 H 2.416388 9.183927 7.672761 5.200373 5.097584 38 H 4.386153 10.898066 8.811219 7.141490 7.056208 39 H 6.740340 12.895284 10.470744 9.422652 9.326005 40 H 7.153879 11.657377 8.238615 9.044424 9.013454 41 H 4.967937 9.371215 5.962369 6.602495 6.605291 42 H 4.911335 6.233241 2.332059 3.303546 4.067937 43 H 3.879664 6.729459 3.887014 2.530515 3.474806 6 7 8 9 10 6 N 0.000000 7 N 2.263018 0.000000 8 N 2.189770 1.352442 0.000000 9 N 8.007235 6.935564 6.024233 0.000000 10 N 15.553767 14.363789 13.520923 7.604548 0.000000 11 C 1.359406 1.320878 2.082222 8.013913 15.524363 12 C 1.320961 2.207845 1.346954 6.786883 14.300158 13 C 3.595902 2.433291 1.441843 4.661899 12.098477 14 C 4.352705 3.394952 2.484121 3.781511 11.377895 15 C 4.510534 3.316369 2.958733 4.656746 12.079061 16 C 4.498786 3.862867 3.573034 5.587160 12.930031 17 C 5.217822 4.489758 4.565400 6.625354 13.718517 18 C 5.917863 4.711771 5.055485 6.869912 13.701418 19 C 5.901520 4.252559 4.626329 6.163263 12.935879 20 C 5.222728 3.515565 3.598352 5.058177 12.140069 21 C 5.776577 4.609109 3.770532 2.379253 9.932940 22 C 6.737857 5.838680 4.841362 1.342756 8.902722 23 C 8.439574 7.956451 6.790355 2.305653 7.772779 24 C 8.857969 8.014282 6.986363 1.337460 6.858051 25 C 10.280586 9.324740 8.350980 2.437438 5.387071 26 C 11.262831 10.479912 9.425533 3.715871 4.831565 27 C 12.584036 11.705230 10.695498 4.858339 3.508388 28 C 13.003911 11.900087 11.006325 5.060551 2.592676 29 C 12.170404 10.902334 10.107853 4.217912 3.509922 30 C 10.801999 9.580311 8.757370 2.833191 4.831408 31 C 14.408245 13.252723 12.389118 6.458822 1.162796 32 H 2.152138 2.100009 3.124709 8.966605 16.446033 33 H 2.151402 3.234393 2.133865 6.571195 13.983386 34 H 4.314336 4.221864 3.698502 5.791201 13.153193 35 H 6.750675 5.609652 6.064795 7.797410 14.378321 36 H 6.287270 4.767846 4.184858 2.555472 9.731875 37 H 9.151640 8.850646 7.632834 3.342187 7.709051 38 H 11.098891 10.530394 9.391112 4.074493 5.630186 39 H 13.373037 12.603503 11.545879 5.820936 3.491144 40 H 12.677524 11.256309 10.567213 4.856854 3.492970 41 H 10.221196 8.845838 8.128848 2.473104 5.649738 42 H 4.206784 2.499359 2.052512 4.767476 11.973688 43 H 3.976761 3.231230 2.076996 4.540303 11.798258 11 12 13 14 15 11 C 0.000000 12 C 2.089398 0.000000 13 C 3.468848 2.519006 0.000000 14 C 4.329960 3.270467 1.550446 0.000000 15 C 4.199080 3.791240 2.563511 1.563935 0.000000 16 C 4.364868 3.995589 3.597584 2.565655 1.398626 17 C 4.872924 5.003566 4.740740 3.836123 2.398374 18 C 5.270426 5.757695 5.121239 4.365792 2.801873 19 C 5.106002 5.599392 4.452109 3.868223 2.432665 20 C 4.558549 4.675138 3.170918 2.590751 1.396223 21 C 5.681693 4.645893 2.492235 1.479009 2.432860 22 C 6.832756 5.511330 3.558314 2.568524 3.624106 23 C 8.806258 7.149960 5.608109 4.727086 5.851707 24 C 9.017353 7.587660 5.662153 4.791146 5.771401 25 C 10.382492 9.012588 6.982768 6.162175 7.049283 26 C 11.479093 9.968046 8.092595 7.292974 8.258475 27 C 12.748031 11.292828 9.330754 8.554571 9.456392 28 C 13.024530 11.743745 9.598900 8.841823 9.609964 29 C 12.075601 10.951818 8.689854 7.941596 8.599258 30 C 10.732130 9.582908 7.349161 6.567821 7.267233 31 C 14.399118 13.151818 10.972038 10.237002 10.964735 32 H 1.081816 3.133736 4.456629 5.287860 4.952640 33 H 3.149695 1.080250 2.848677 3.380092 4.186395 34 H 4.508282 3.768075 3.835445 2.794457 2.180730 35 H 6.059562 6.716008 6.196414 5.451170 3.887569 36 H 5.965858 5.258189 2.899088 2.195643 2.671953 37 H 9.627379 7.862639 6.518146 5.672759 6.814462 38 H 11.441996 9.793539 8.128710 7.336584 8.396183 39 H 13.608072 12.069689 10.205770 9.439792 10.387743 40 H 12.474949 11.500426 9.149382 8.438205 8.971472 41 H 10.039671 9.053373 6.725547 5.961190 6.531986 42 H 3.746767 3.333258 1.087785 2.178483 2.831325 43 H 4.104998 2.764713 1.092594 2.154863 3.495497 16 17 18 19 20 16 C 0.000000 17 C 1.387357 0.000000 18 C 2.434223 1.396378 0.000000 19 C 2.804720 2.397042 1.385283 0.000000 20 C 2.395607 2.723191 2.371380 1.369600 0.000000 21 C 3.551174 4.682677 4.984586 4.278295 3.001700 22 C 4.501470 5.670776 6.092441 5.496500 4.298204 23 C 6.446151 7.638939 8.239068 7.803490 6.667807 24 C 6.556960 7.641263 8.010409 7.406715 6.313360 25 C 7.864767 8.860468 9.110907 8.445939 7.430867 26 C 8.987380 10.021480 10.365799 9.768597 8.742200 27 C 10.214590 11.186007 11.440307 10.798892 9.829474 28 C 10.452199 11.320949 11.405436 10.671606 9.786426 29 C 9.511144 10.313730 10.283382 9.480050 8.639832 30 C 8.183947 9.043222 9.080198 8.295795 7.387199 31 C 11.812791 12.633890 12.657727 11.903974 11.071388 32 H 5.021039 5.271309 5.522939 5.428914 5.117847 33 H 4.325692 5.476741 6.377142 6.268936 5.259387 34 H 1.083520 2.130901 3.400354 3.886817 3.398225 35 H 3.398245 2.138813 1.090178 2.177623 3.378851 36 H 3.947555 4.858383 4.849455 3.905232 2.693031 37 H 7.304693 8.504010 9.183025 8.818024 7.696716 38 H 9.031758 10.135499 10.617117 10.107335 9.036073 39 H 11.096216 12.093055 12.407974 11.808136 10.825904 40 H 9.926753 10.630523 10.460305 9.593691 8.847019 41 H 7.517703 8.306515 8.229357 7.373073 6.506920 42 H 4.065073 5.020166 5.103044 4.185243 2.931108 43 H 4.462147 5.698205 6.162835 5.501287 4.184562 21 22 23 24 25 21 C 0.000000 22 C 1.381225 0.000000 23 C 3.789482 2.423990 0.000000 24 C 3.527471 2.224278 1.406183 0.000000 25 C 4.807430 3.607036 2.556245 1.471236 0.000000 26 C 6.023419 4.730285 3.020793 2.508057 1.401759 27 C 7.223251 5.988720 4.405839 3.777346 2.421714 28 C 7.419726 6.334655 5.219335 4.265413 2.794396 29 C 6.477641 5.553258 4.973192 3.757536 2.422242 30 C 5.111149 4.169008 3.798122 2.478836 1.402527 31 C 8.800109 7.748954 6.623791 5.695270 4.224276 32 H 6.611741 7.815447 9.847240 10.013717 11.359927 33 H 4.654214 5.270722 6.594379 7.205661 8.649597 34 H 3.879448 4.605002 6.252748 6.593591 7.964540 35 H 6.021086 7.088183 9.184024 8.923077 9.963132 36 H 1.085188 2.089265 4.458410 3.868230 4.928362 37 H 4.836154 3.487179 1.081725 2.240528 2.943319 38 H 6.205107 4.844672 2.715337 2.747715 2.168026 39 H 8.157147 6.876614 5.059016 4.653424 3.405184 40 H 6.960326 6.195963 5.918759 4.625571 3.406355 41 H 4.484167 3.782638 4.073410 2.669667 2.150266 42 H 2.694868 3.884177 6.082320 5.893849 7.089474 43 H 2.764083 3.469895 5.185245 5.362923 6.677207 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410808 1.401659 0.000000 29 C 2.793280 2.430429 1.402505 0.000000 30 C 2.418875 2.792034 2.409942 1.385103 0.000000 31 C 3.717251 2.450802 1.429880 2.452404 3.717000 32 H 12.488311 13.741248 13.969598 12.976882 11.647149 33 H 9.490511 10.842958 11.409848 10.728540 9.361227 34 H 8.971858 10.253813 10.631569 9.804221 8.457777 35 H 11.215435 12.244684 12.155994 11.015958 9.866834 36 H 6.254135 7.327829 7.318862 6.228630 4.928697 37 H 2.886728 4.219901 5.268433 5.308159 4.319354 38 H 1.084470 2.129376 3.385870 3.877615 3.409840 39 H 2.147610 1.084332 2.159107 3.412568 3.876354 40 H 3.877784 3.412408 2.159706 1.084517 2.147656 41 H 3.398061 3.876079 3.396138 2.145614 1.084103 42 H 8.284925 9.437293 9.555121 8.544289 7.257587 43 H 7.675663 8.927944 9.295584 8.496157 7.172338 31 32 33 34 35 31 C 0.000000 32 H 15.330599 0.000000 33 H 12.828155 4.165756 0.000000 34 H 12.018659 5.236704 3.874544 0.000000 35 H 13.365373 6.164512 7.358855 4.263746 0.000000 36 H 8.636824 6.801862 5.435619 4.512872 5.833516 37 H 6.600089 10.683753 7.200861 7.002045 10.112817 38 H 4.578250 12.480816 9.212326 8.887329 11.495795 39 H 2.673792 14.620439 11.553637 11.067110 13.214471 40 H 2.675605 13.326372 11.363894 10.320148 11.134074 41 H 4.595080 10.908745 8.943794 7.906218 9.001094 42 H 10.879001 4.589564 3.830921 4.537079 6.141100 43 H 10.670404 5.132792 2.758106 4.519711 7.245641 36 37 38 39 40 36 H 0.000000 37 H 5.537062 0.000000 38 H 6.607872 2.215747 0.000000 39 H 8.327811 4.661236 2.450869 0.000000 40 H 6.553986 6.333286 4.962083 4.307512 0.000000 41 H 4.122805 4.804394 4.304264 4.960408 2.478021 42 H 2.675186 7.055824 8.451050 10.365435 8.888576 43 H 3.312677 6.013398 7.629400 9.743857 9.035158 41 42 43 41 H 0.000000 42 H 6.528520 0.000000 43 H 6.672301 1.782056 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150538 0.0583475 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 2801.5209575930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= 0.001612 -0.001018 0.000583 Rot= 1.000000 0.000019 -0.000003 -0.000062 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= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2316 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1713 223. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721137 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012263 0.000013662 -0.000006750 2 9 -0.000006050 0.000002795 -0.000009647 3 9 -0.000006062 -0.000017172 -0.000007760 4 8 0.000040379 0.000038606 -0.000013476 5 1 -0.000031169 -0.000002424 -0.000002251 6 7 0.000015110 0.000013900 -0.000007782 7 7 0.000020264 0.000008993 0.000012298 8 7 -0.000003378 0.000000100 -0.000022062 9 7 -0.000015915 0.000007388 0.000020926 10 7 0.000042383 -0.000002820 -0.000009607 11 6 -0.000032035 -0.000020334 -0.000000858 12 6 -0.000005433 0.000003337 0.000022754 13 6 -0.000017410 0.000013143 -0.000002524 14 6 -0.000013185 -0.000076856 0.000024355 15 6 0.000003975 0.000048226 0.000009502 16 6 -0.000005461 -0.000020955 -0.000001991 17 6 0.000004326 0.000034772 0.000020731 18 6 -0.000002622 -0.000041935 -0.000006872 19 6 -0.000021228 0.000023420 -0.000027176 20 6 0.000032275 -0.000022978 0.000042016 21 6 0.000013258 0.000019905 -0.000024691 22 6 0.000008828 -0.000033783 0.000005154 23 6 0.000021721 -0.000015075 0.000006646 24 6 -0.000014412 0.000024576 -0.000004354 25 6 0.000008597 0.000003734 -0.000009812 26 6 -0.000009122 0.000011735 -0.000000733 27 6 0.000007948 0.000012225 -0.000014141 28 6 0.000034903 -0.000001106 -0.000006582 29 6 0.000005913 -0.000015168 0.000008994 30 6 0.000005775 -0.000008188 -0.000003724 31 6 -0.000073818 0.000005423 0.000020298 32 1 0.000000478 0.000000717 -0.000003875 33 1 -0.000003559 -0.000010767 -0.000003508 34 1 -0.000006556 -0.000002566 -0.000013831 35 1 -0.000002957 0.000009080 -0.000000515 36 1 0.000003140 0.000005639 0.000007313 37 1 0.000002259 -0.000005889 0.000000920 38 1 -0.000001400 -0.000008845 -0.000002938 39 1 0.000001942 -0.000002846 0.000006359 40 1 0.000002736 0.000004455 0.000004251 41 1 0.000001735 0.000001789 -0.000002449 42 1 -0.000001063 0.000012097 -0.000001451 43 1 0.000007150 -0.000010012 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076856 RMS 0.000018389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062268 RMS 0.000009786 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.58D-07 DEPred=-2.22D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 4.99D-03 DXMaxT set to 1.35D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00347 0.00873 0.01143 0.01180 Eigenvalues --- 0.01315 0.01465 0.01559 0.01702 0.01748 Eigenvalues --- 0.01785 0.01828 0.01980 0.02018 0.02051 Eigenvalues --- 0.02064 0.02067 0.02119 0.02127 0.02136 Eigenvalues --- 0.02170 0.02172 0.02184 0.02202 0.02206 Eigenvalues --- 0.02234 0.02281 0.02292 0.02329 0.02382 Eigenvalues --- 0.02446 0.02503 0.02510 0.03277 0.03847 Eigenvalues --- 0.04522 0.05509 0.06332 0.07058 0.07465 Eigenvalues --- 0.07942 0.08459 0.09386 0.11853 0.12928 Eigenvalues --- 0.15774 0.15875 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16049 0.16208 Eigenvalues --- 0.16239 0.17685 0.20320 0.22034 0.22149 Eigenvalues --- 0.22951 0.23135 0.23225 0.23569 0.23731 Eigenvalues --- 0.23832 0.24025 0.24508 0.24864 0.24983 Eigenvalues --- 0.25022 0.25148 0.25190 0.25841 0.26003 Eigenvalues --- 0.27103 0.27897 0.30166 0.32474 0.34174 Eigenvalues --- 0.34356 0.34403 0.34957 0.35109 0.35307 Eigenvalues --- 0.35357 0.35380 0.35440 0.35519 0.35621 Eigenvalues --- 0.35787 0.35868 0.36039 0.36124 0.37656 Eigenvalues --- 0.39714 0.41040 0.41598 0.42094 0.42360 Eigenvalues --- 0.43220 0.44287 0.44382 0.45383 0.45613 Eigenvalues --- 0.46481 0.46611 0.46699 0.46840 0.48089 Eigenvalues --- 0.48790 0.49461 0.51487 0.52034 0.52576 Eigenvalues --- 0.53720 0.54017 0.54485 0.55825 0.56758 Eigenvalues --- 0.59705 0.64909 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.23531315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01181 0.30756 -0.14550 -0.16162 -0.01649 RFO-DIIS coefs: 0.00225 0.00314 -0.00115 Iteration 1 RMS(Cart)= 0.00076412 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 -0.00001 0.00002 -0.00007 -0.00005 3.34976 R2 3.18122 0.00001 -0.00005 -0.00001 -0.00006 3.18116 R3 2.54847 0.00001 -0.00002 0.00004 0.00003 2.54850 R4 2.59782 -0.00002 -0.00005 0.00005 -0.00000 2.59781 R5 1.82744 0.00003 -0.00007 0.00008 0.00001 1.82745 R6 2.66125 -0.00004 0.00017 -0.00019 -0.00002 2.66123 R7 2.56891 -0.00001 0.00004 -0.00004 0.00000 2.56891 R8 2.49625 0.00001 -0.00002 0.00006 0.00004 2.49629 R9 2.55574 -0.00000 -0.00001 0.00002 0.00002 2.55576 R10 2.49610 0.00000 -0.00002 0.00002 -0.00000 2.49610 R11 2.54537 -0.00000 -0.00000 -0.00003 -0.00003 2.54534 R12 2.72469 -0.00000 0.00001 0.00001 0.00002 2.72471 R13 2.53744 0.00001 -0.00002 0.00004 0.00002 2.53746 R14 2.52743 -0.00002 0.00006 -0.00009 -0.00003 2.52741 R15 2.19737 -0.00002 0.00002 -0.00002 -0.00000 2.19736 R16 2.04434 0.00000 -0.00002 0.00003 0.00001 2.04435 R17 2.04138 0.00001 -0.00002 0.00003 0.00001 2.04139 R18 2.92992 -0.00000 -0.00001 0.00002 0.00001 2.92992 R19 2.05562 0.00001 -0.00001 0.00002 0.00001 2.05563 R20 2.06470 0.00001 -0.00003 0.00005 0.00001 2.06472 R21 2.95541 0.00000 -0.00009 -0.00001 -0.00010 2.95531 R22 2.79492 -0.00000 -0.00002 0.00002 0.00000 2.79492 R23 2.64302 0.00003 -0.00005 0.00006 0.00002 2.64304 R24 2.63848 -0.00003 0.00006 -0.00005 0.00001 2.63849 R25 2.62173 0.00000 0.00001 0.00000 0.00001 2.62173 R26 2.04756 0.00000 -0.00001 0.00002 0.00002 2.04757 R27 2.63877 -0.00003 0.00006 -0.00011 -0.00005 2.63872 R28 2.61781 0.00000 -0.00001 0.00005 0.00004 2.61785 R29 2.06014 0.00001 -0.00001 0.00002 0.00001 2.06015 R30 2.58817 0.00004 -0.00007 0.00011 0.00005 2.58822 R31 2.61014 0.00001 -0.00002 0.00001 -0.00001 2.61013 R32 2.05071 0.00001 -0.00000 0.00001 0.00001 2.05072 R33 2.65730 0.00002 -0.00003 0.00008 0.00006 2.65736 R34 2.04416 0.00000 -0.00001 0.00002 0.00001 2.04418 R35 2.78023 -0.00001 0.00003 -0.00006 -0.00004 2.78020 R36 2.64894 -0.00001 0.00002 -0.00003 -0.00001 2.64893 R37 2.65039 -0.00001 0.00001 -0.00003 -0.00002 2.65037 R38 2.61954 -0.00000 0.00001 0.00000 0.00001 2.61955 R39 2.04935 0.00001 -0.00003 0.00004 0.00001 2.04936 R40 2.64875 -0.00001 0.00001 -0.00003 -0.00002 2.64873 R41 2.04909 0.00001 -0.00002 0.00002 0.00000 2.04909 R42 2.65035 -0.00001 0.00002 -0.00003 -0.00001 2.65034 R43 2.70208 0.00002 -0.00004 0.00007 0.00003 2.70211 R44 2.61747 0.00001 -0.00001 0.00003 0.00002 2.61748 R45 2.04944 0.00001 -0.00002 0.00002 0.00000 2.04944 R46 2.04866 0.00000 -0.00001 0.00002 0.00001 2.04866 A1 1.55396 -0.00000 0.00000 0.00000 0.00000 1.55396 A2 1.90724 -0.00001 0.00003 -0.00006 -0.00003 1.90721 A3 1.78763 0.00000 -0.00008 0.00011 0.00003 1.78767 A4 1.78568 -0.00001 -0.00006 0.00009 0.00003 1.78571 A5 1.91551 0.00001 0.00002 -0.00002 0.00000 1.91551 A6 2.11312 0.00000 -0.00002 0.00006 0.00004 2.11315 A7 2.25406 -0.00001 -0.00000 -0.00004 -0.00004 2.25402 A8 1.95781 -0.00000 0.00002 -0.00003 -0.00001 1.95780 A9 2.01046 0.00000 0.00008 -0.00012 -0.00005 2.01041 A10 2.15141 -0.00000 -0.00005 0.00006 0.00001 2.15142 A11 2.12129 -0.00000 -0.00003 0.00007 0.00003 2.12133 A12 1.92548 -0.00001 0.00004 -0.00006 -0.00002 1.92546 A13 2.21618 -0.00000 0.00004 -0.00002 0.00002 2.21620 A14 2.14152 0.00001 -0.00008 0.00008 0.00000 2.14152 A15 1.95795 -0.00000 0.00000 -0.00002 -0.00002 1.95794 A16 1.87869 0.00000 -0.00001 0.00001 -0.00001 1.87868 A17 1.90761 -0.00001 0.00004 -0.00008 -0.00003 1.90757 A18 1.92143 -0.00000 0.00007 -0.00004 0.00003 1.92146 A19 1.88459 0.00000 -0.00002 0.00006 0.00003 1.88463 A20 1.91347 0.00000 -0.00008 0.00008 -0.00001 1.91346 A21 1.83570 0.00000 -0.00003 0.00003 -0.00000 1.83570 A22 1.95556 0.00000 0.00013 -0.00014 -0.00001 1.95555 A23 1.95655 0.00002 -0.00024 0.00029 0.00005 1.95660 A24 1.93376 -0.00000 0.00005 -0.00005 -0.00000 1.93375 A25 1.93179 -0.00001 -0.00001 -0.00003 -0.00004 1.93175 A26 1.85237 -0.00001 0.00010 -0.00009 0.00001 1.85237 A27 2.09260 0.00002 0.00012 -0.00009 0.00003 2.09263 A28 2.12995 -0.00002 -0.00006 0.00007 0.00001 2.12996 A29 2.05942 0.00000 -0.00006 0.00002 -0.00004 2.05938 A30 2.07395 -0.00001 0.00009 -0.00009 0.00000 2.07395 A31 2.13683 0.00002 -0.00002 0.00009 0.00007 2.13689 A32 2.07102 -0.00001 -0.00005 -0.00001 -0.00006 2.07096 A33 2.06372 0.00000 -0.00003 0.00003 -0.00001 2.06371 A34 2.08982 -0.00001 0.00009 -0.00009 0.00000 2.08982 A35 2.12857 0.00001 -0.00007 0.00008 0.00001 2.12859 A36 2.07733 0.00000 -0.00003 0.00008 0.00005 2.07738 A37 2.06202 0.00000 -0.00003 0.00000 -0.00003 2.06199 A38 2.14262 -0.00001 0.00006 -0.00008 -0.00002 2.14260 A39 2.07363 -0.00001 0.00006 -0.00015 -0.00009 2.07353 A40 2.04681 -0.00001 -0.00002 -0.00003 -0.00005 2.04676 A41 2.08601 0.00001 0.00003 -0.00005 -0.00002 2.08599 A42 2.14976 -0.00000 -0.00002 0.00008 0.00007 2.14982 A43 2.22989 0.00002 -0.00004 0.00009 0.00005 2.22994 A44 2.04149 -0.00001 0.00001 -0.00000 0.00000 2.04149 A45 2.01181 -0.00002 0.00003 -0.00008 -0.00005 2.01176 A46 1.96692 0.00001 -0.00002 0.00003 0.00002 1.96693 A47 2.19058 0.00002 -0.00002 0.00007 0.00004 2.19063 A48 2.12436 -0.00002 0.00004 -0.00009 -0.00005 2.12432 A49 1.95054 -0.00001 0.00004 -0.00003 0.00001 1.95055 A50 2.09880 -0.00000 -0.00004 0.00001 -0.00004 2.09876 A51 2.23382 0.00001 0.00000 0.00002 0.00002 2.23384 A52 1.99550 0.00000 -0.00005 0.00003 -0.00002 1.99547 A53 2.10029 -0.00001 0.00003 -0.00005 -0.00002 2.10027 A54 2.18735 0.00001 0.00002 0.00003 0.00005 2.18740 A55 2.12222 0.00000 -0.00001 0.00001 0.00000 2.12222 A56 2.08034 0.00000 0.00000 -0.00000 -0.00000 2.08034 A57 2.08063 -0.00000 0.00000 -0.00000 0.00000 2.08063 A58 2.10486 0.00000 -0.00000 -0.00000 -0.00000 2.10485 A59 2.10934 -0.00000 0.00003 -0.00002 0.00001 2.10935 A60 2.06897 0.00000 -0.00003 0.00002 -0.00001 2.06897 A61 2.08930 0.00001 -0.00002 0.00003 0.00001 2.08931 A62 2.09894 -0.00000 -0.00001 0.00001 -0.00001 2.09893 A63 2.09495 -0.00000 0.00003 -0.00004 -0.00000 2.09495 A64 2.09718 -0.00001 0.00003 -0.00004 -0.00001 2.09718 A65 2.09239 0.00000 -0.00002 0.00003 0.00001 2.09239 A66 2.09362 0.00000 -0.00001 0.00001 -0.00000 2.09362 A67 2.08837 0.00000 -0.00003 0.00003 0.00000 2.08837 A68 2.09443 -0.00000 0.00003 -0.00004 -0.00000 2.09442 A69 2.10039 0.00000 -0.00001 0.00001 0.00000 2.10039 A70 2.10603 -0.00000 0.00001 -0.00001 0.00000 2.10603 A71 2.07957 0.00000 0.00002 -0.00001 0.00001 2.07958 A72 2.09758 0.00000 -0.00003 0.00002 -0.00001 2.09757 A73 3.14187 0.00000 -0.00006 0.00006 0.00000 3.14187 A74 3.14036 0.00006 0.00035 0.00102 0.00137 3.14173 D1 -0.00673 -0.00001 0.00013 -0.00037 -0.00024 -0.00697 D2 3.08018 -0.00000 0.00016 -0.00019 -0.00003 3.08014 D3 0.00123 0.00001 -0.00017 0.00047 0.00030 0.00153 D4 3.13499 0.00000 -0.00000 0.00013 0.00013 3.13511 D5 -2.88487 0.00000 0.00084 -0.00018 0.00067 -2.88420 D6 -0.78266 -0.00000 0.00096 -0.00030 0.00065 -0.78200 D7 1.29795 -0.00000 0.00100 -0.00031 0.00069 1.29864 D8 0.00197 0.00001 -0.00008 0.00036 0.00028 0.00224 D9 3.13616 -0.00000 0.00004 -0.00009 -0.00005 3.13611 D10 -0.00438 -0.00001 0.00006 -0.00021 -0.00015 -0.00452 D11 3.13912 -0.00001 0.00010 -0.00021 -0.00010 3.13901 D12 -0.00390 0.00001 -0.00003 0.00020 0.00017 -0.00372 D13 -3.11455 0.00001 0.00005 0.00016 0.00021 -3.11434 D14 0.00118 -0.00001 0.00007 -0.00035 -0.00028 0.00090 D15 -3.13315 0.00000 -0.00005 0.00009 0.00004 -3.13312 D16 0.00549 -0.00000 -0.00002 0.00001 -0.00002 0.00548 D17 -3.13791 -0.00000 -0.00006 0.00001 -0.00006 -3.13796 D18 3.11291 -0.00000 -0.00011 0.00006 -0.00005 3.11286 D19 -0.03049 -0.00000 -0.00015 0.00005 -0.00009 -0.03058 D20 1.78149 0.00000 -0.00003 0.00002 -0.00001 1.78147 D21 -0.33489 0.00000 -0.00011 0.00008 -0.00004 -0.33492 D22 -2.41196 0.00000 -0.00003 0.00002 -0.00000 -2.41197 D23 -1.32255 -0.00000 0.00006 -0.00003 0.00003 -1.32252 D24 2.84426 0.00000 -0.00002 0.00003 0.00000 2.84426 D25 0.76719 -0.00000 0.00006 -0.00002 0.00004 0.76722 D26 0.01056 0.00000 -0.00005 0.00016 0.00011 0.01067 D27 -3.07871 -0.00000 -0.00007 -0.00002 -0.00009 -3.07880 D28 -0.00977 0.00000 -0.00009 0.00021 0.00012 -0.00965 D29 -3.14112 0.00000 -0.00005 0.00002 -0.00002 -3.14115 D30 1.14097 -0.00001 0.00007 -0.00009 -0.00003 1.14095 D31 -0.97556 -0.00001 -0.00010 0.00009 -0.00001 -0.97556 D32 -3.02558 0.00001 -0.00024 0.00026 0.00001 -3.02556 D33 -3.05058 -0.00001 0.00010 -0.00013 -0.00003 -3.05061 D34 1.11607 -0.00001 -0.00007 0.00006 -0.00001 1.11606 D35 -0.93395 0.00001 -0.00021 0.00022 0.00001 -0.93393 D36 -0.96214 -0.00000 0.00003 -0.00002 0.00001 -0.96214 D37 -3.07867 -0.00000 -0.00014 0.00016 0.00002 -3.07865 D38 1.15449 0.00002 -0.00028 0.00033 0.00004 1.15454 D39 -0.04296 0.00000 0.00004 0.00006 0.00009 -0.04286 D40 -3.13043 0.00001 0.00002 0.00003 0.00005 -3.13039 D41 2.00129 0.00000 0.00012 -0.00004 0.00008 2.00137 D42 -1.08619 0.00001 0.00010 -0.00007 0.00003 -1.08616 D43 -2.18385 -0.00001 0.00019 -0.00016 0.00003 -2.18382 D44 1.01186 -0.00001 0.00017 -0.00019 -0.00002 1.01184 D45 0.11340 -0.00000 -0.00014 -0.00013 -0.00027 0.11314 D46 -3.02519 -0.00000 -0.00015 -0.00007 -0.00022 -3.02541 D47 -1.93019 -0.00001 0.00006 -0.00033 -0.00027 -1.93045 D48 1.21441 -0.00001 0.00004 -0.00027 -0.00023 1.21419 D49 2.25367 0.00000 -0.00006 -0.00019 -0.00024 2.25343 D50 -0.88492 0.00001 -0.00007 -0.00013 -0.00020 -0.88512 D51 -3.11132 0.00000 -0.00016 0.00007 -0.00009 -3.11142 D52 -0.02713 -0.00000 0.00002 -0.00007 -0.00005 -0.02718 D53 -0.02168 -0.00000 -0.00014 0.00010 -0.00005 -0.02172 D54 3.06252 -0.00000 0.00003 -0.00003 -0.00000 3.06251 D55 0.05296 0.00000 0.00038 -0.00025 0.00013 0.05309 D56 -3.12639 -0.00000 0.00031 -0.00017 0.00015 -3.12625 D57 -3.03551 0.00000 0.00036 -0.00028 0.00008 -3.03543 D58 0.06833 -0.00000 0.00029 -0.00019 0.00010 0.06842 D59 3.13921 -0.00000 0.00009 -0.00026 -0.00017 3.13905 D60 -0.05234 0.00000 -0.00010 0.00010 -0.00001 -0.05234 D61 0.05283 -0.00000 -0.00008 -0.00014 -0.00021 0.05262 D62 -3.13872 0.00000 -0.00027 0.00022 -0.00005 -3.13877 D63 -3.10977 0.00000 0.00001 0.00017 0.00018 -3.10959 D64 0.08321 0.00000 0.00003 0.00014 0.00017 0.08338 D65 0.08251 -0.00000 0.00021 -0.00020 0.00001 0.08252 D66 -3.00769 -0.00000 0.00023 -0.00022 0.00000 -3.00769 D67 -0.03632 -0.00000 -0.00008 0.00011 0.00003 -0.03629 D68 3.05138 0.00000 -0.00009 0.00014 0.00004 3.05143 D69 3.06419 -0.00000 -0.00025 0.00018 -0.00007 3.06412 D70 -0.03883 0.00000 -0.00018 0.00009 -0.00009 -0.03892 D71 0.07578 0.00000 -0.00021 0.00009 -0.00012 0.07566 D72 -3.12513 0.00001 -0.00018 0.00029 0.00011 -3.12502 D73 -3.06878 -0.00000 -0.00019 0.00003 -0.00016 -3.06894 D74 0.01350 0.00001 -0.00016 0.00023 0.00007 0.01357 D75 0.00455 -0.00001 0.00019 -0.00050 -0.00031 0.00424 D76 3.13531 -0.00001 0.00014 -0.00030 -0.00016 3.13515 D77 -3.12845 -0.00000 0.00000 -0.00013 -0.00012 -3.12858 D78 0.00230 0.00000 -0.00004 0.00007 0.00003 0.00233 D79 -3.06579 -0.00001 -0.00067 -0.00031 -0.00097 -3.06676 D80 0.07550 -0.00001 -0.00067 -0.00027 -0.00094 0.07456 D81 0.08724 -0.00001 -0.00062 -0.00052 -0.00113 0.08611 D82 -3.05466 -0.00001 -0.00062 -0.00048 -0.00110 -3.05576 D83 -3.13893 0.00000 -0.00001 0.00002 0.00000 -3.13892 D84 0.00897 -0.00000 -0.00006 -0.00001 -0.00007 0.00889 D85 0.00297 -0.00000 -0.00001 -0.00002 -0.00003 0.00294 D86 -3.13232 -0.00000 -0.00006 -0.00005 -0.00011 -3.13243 D87 3.13917 -0.00000 0.00001 -0.00001 -0.00000 3.13917 D88 -0.00101 -0.00000 0.00002 -0.00002 -0.00001 -0.00102 D89 -0.00272 0.00000 0.00001 0.00002 0.00003 -0.00269 D90 3.14029 0.00000 0.00001 0.00001 0.00003 3.14031 D91 -0.00106 0.00000 0.00001 0.00002 0.00003 -0.00103 D92 -3.14065 -0.00000 -0.00002 -0.00000 -0.00002 -3.14067 D93 3.13437 0.00000 0.00006 0.00005 0.00011 3.13448 D94 -0.00522 0.00000 0.00003 0.00002 0.00006 -0.00516 D95 -0.00114 -0.00000 -0.00001 -0.00002 -0.00003 -0.00117 D96 3.14117 -0.00000 -0.00002 -0.00005 -0.00008 3.14109 D97 3.13845 -0.00000 0.00002 0.00000 0.00002 3.13848 D98 -0.00242 -0.00000 0.00000 -0.00003 -0.00003 -0.00245 D99 0.00139 0.00000 0.00001 0.00002 0.00003 0.00142 D100 -3.14103 0.00000 0.00002 -0.00001 0.00001 -3.14102 D101 -3.14092 0.00000 0.00002 0.00005 0.00008 -3.14084 D102 -0.00015 0.00000 0.00003 0.00003 0.00006 -0.00009 D103 0.00055 -0.00000 -0.00001 -0.00002 -0.00003 0.00052 D104 3.14072 -0.00000 -0.00001 -0.00001 -0.00002 3.14070 D105 -3.14021 0.00000 -0.00001 0.00000 -0.00001 -3.14022 D106 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004585 0.000006 NO RMS Displacement 0.000764 0.000004 NO Predicted change in Energy=-1.041927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181655 5.354826 7.720304 2 9 0 -0.339616 7.436229 1.428975 3 9 0 2.937629 10.161921 4.812422 4 8 0 2.699561 5.929416 5.036457 5 1 0 1.752893 5.740609 4.978572 6 7 0 5.192522 6.067670 1.653951 7 7 0 4.921981 8.135259 2.533146 8 7 0 4.745628 7.187602 3.481811 9 7 0 1.868556 7.727534 8.747071 10 7 0 -0.077987 9.142985 15.960656 11 6 0 5.187502 7.413090 1.459513 12 6 0 4.906419 5.965192 2.939500 13 6 0 4.396897 7.544565 4.834552 14 6 0 2.891127 7.321505 5.129153 15 6 0 2.003449 8.105466 4.107795 16 6 0 1.189549 7.406055 3.210819 17 6 0 0.438733 8.122661 2.290209 18 6 0 0.425281 9.518855 2.274148 19 6 0 1.258967 10.209049 3.138828 20 6 0 2.038467 9.497974 4.012113 21 6 0 2.537591 7.844111 6.466825 22 6 0 2.186629 7.122725 7.591192 23 6 0 1.758933 5.502932 9.343016 24 6 0 1.635287 6.849566 9.728662 25 6 0 1.270595 7.319084 11.074408 26 6 0 1.106991 6.427801 12.143875 27 6 0 0.759966 6.892499 13.402921 28 6 0 0.572128 8.266140 13.608950 29 6 0 0.735860 9.166880 12.546470 30 6 0 1.082429 8.691715 11.292418 31 6 0 0.213515 8.749557 14.905986 32 1 0 5.391486 7.875192 0.502857 33 1 0 4.807959 5.054881 3.512728 34 1 0 1.162614 6.323515 3.173205 35 1 0 -0.281096 10.018701 1.611057 36 1 0 2.548888 8.921900 6.592877 37 1 0 1.609657 4.620104 9.950036 38 1 0 1.254182 5.362083 12.007272 39 1 0 0.635672 6.198224 14.226519 40 1 0 0.590411 10.229258 12.708877 41 1 0 1.210382 9.380274 10.464891 42 1 0 4.654138 8.592020 4.975827 43 1 0 4.971568 6.928368 5.530133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090125 0.000000 3 F 5.668813 5.442191 0.000000 4 O 2.793102 4.951870 4.245111 0.000000 5 H 2.801742 4.455712 4.580306 0.967046 0.000000 6 N 6.809854 5.703343 5.641221 4.204202 4.794906 7 N 6.492058 5.421461 3.638696 4.008923 4.664502 8 N 5.281842 5.489596 3.726387 2.861179 3.645620 9 N 2.604232 7.649537 4.748749 4.206239 4.261787 10 N 9.346632 14.633907 11.593761 11.720919 11.641927 11 C 7.243554 5.527251 4.884670 4.602789 5.193988 12 C 5.536513 5.653894 4.999650 3.044459 3.762044 13 C 4.246154 5.834745 2.996749 2.351685 3.204022 14 C 3.329451 4.913469 2.858398 1.408262 1.953838 15 C 4.544007 3.621314 2.366051 2.466208 2.532505 16 C 5.052452 2.348238 3.635342 2.791694 2.493195 17 C 6.339135 1.348606 4.094462 4.178942 3.824721 18 C 7.077048 2.374177 3.628809 5.068212 4.832351 19 C 6.738306 3.628718 2.370874 4.898119 4.857529 20 C 5.562092 4.071692 1.374704 3.771066 3.890166 21 C 2.809706 5.815894 2.875642 2.395463 2.693579 22 C 1.772615 6.667317 4.185961 2.865965 2.987332 23 C 1.683396 8.412704 6.604678 4.428670 4.370914 24 C 2.562473 8.551562 6.069366 4.898586 4.879239 25 C 3.992286 9.779615 7.076242 6.358457 6.315331 26 C 4.676982 10.859037 8.428825 7.300689 7.227101 27 C 6.056218 12.036615 9.446058 8.642180 8.560514 28 C 6.763318 12.242214 9.304218 9.136404 9.069505 29 C 6.317749 11.302676 8.102678 8.410564 8.369394 30 C 5.010302 10.044201 6.898813 7.027266 7.001657 31 C 8.187295 13.552144 10.549673 10.561307 10.486991 32 H 8.291369 5.822020 5.461034 5.620145 6.150433 33 H 4.969017 6.042382 5.591887 2.744431 3.457217 34 H 4.759507 2.556789 4.535534 2.447290 1.986847 35 H 8.070922 2.589544 4.541964 6.110641 5.812000 36 H 3.758986 6.100537 2.204266 3.376405 3.655161 37 H 2.416340 9.183611 7.672700 5.200524 5.098186 38 H 4.386154 10.896909 8.811260 7.141655 7.056529 39 H 6.740342 12.894223 10.470679 9.422799 9.326420 40 H 7.153881 11.657708 8.238202 9.044512 9.014264 41 H 4.967934 9.371744 5.961943 6.602573 6.606147 42 H 4.911696 6.233265 2.331886 3.303560 4.067895 43 H 3.880271 6.729495 3.886886 2.530541 3.474890 6 7 8 9 10 6 N 0.000000 7 N 2.262985 0.000000 8 N 2.189757 1.352450 0.000000 9 N 8.007262 6.935597 6.024286 0.000000 10 N 15.553702 14.363608 13.520812 7.604495 0.000000 11 C 1.359406 1.320878 2.082255 8.013911 15.524209 12 C 1.320982 2.207840 1.346937 6.786924 14.300111 13 C 3.595895 2.433332 1.441854 4.661951 12.098336 14 C 4.352649 3.394969 2.484117 3.781513 11.377825 15 C 4.510449 3.316359 2.958695 4.656598 12.078871 16 C 4.498768 3.862905 3.573074 5.586992 12.929885 17 C 5.217885 4.489843 4.565479 6.625073 13.718207 18 C 5.917931 4.711871 5.055551 6.869542 13.700915 19 C 5.901588 4.252661 4.626401 6.162947 12.935348 20 C 5.222641 3.515535 3.598300 5.057980 12.139732 21 C 5.776518 4.609112 3.770509 2.379227 9.932833 22 C 6.737905 5.838767 4.841456 1.342766 8.902689 23 C 8.439797 7.956654 6.790595 2.305649 7.772865 24 C 8.858117 8.014413 6.986532 1.337446 6.858049 25 C 10.280689 9.324801 8.351088 2.437394 5.387088 26 C 11.263205 10.480252 9.425939 3.715853 4.831585 27 C 12.584363 11.705504 10.695841 4.858312 3.508399 28 C 13.003973 11.900075 11.006375 5.060503 2.592688 29 C 12.170206 10.902041 10.107612 4.217837 3.509927 30 C 10.801784 9.580013 8.757110 2.833097 4.831424 31 C 14.408312 13.252704 12.389169 6.458787 1.162794 32 H 2.152148 2.100034 3.124753 8.966599 16.445850 33 H 2.151438 3.234396 2.133856 6.571263 13.983418 34 H 4.314366 4.221959 3.698632 5.791166 13.153228 35 H 6.750776 5.609778 6.064883 7.796996 14.377731 36 H 6.287163 4.767787 4.184756 2.555370 9.731631 37 H 9.151907 8.850879 7.633105 3.342196 7.709225 38 H 11.099533 10.531017 9.391815 4.074521 5.630199 39 H 13.373534 12.603949 11.546400 5.820923 3.491154 40 H 12.677131 11.255792 10.566752 4.856768 3.492966 41 H 10.220737 8.845259 8.128295 2.472984 5.649746 42 H 4.206788 2.499412 2.052521 4.767503 11.973431 43 H 3.976734 3.231250 2.076987 4.540488 11.798235 11 12 13 14 15 11 C 0.000000 12 C 2.089444 0.000000 13 C 3.468894 2.518979 0.000000 14 C 4.329894 3.270407 1.550448 0.000000 15 C 4.198926 3.791163 2.563470 1.563885 0.000000 16 C 4.364717 3.995600 3.597607 2.565642 1.398634 17 C 4.872818 5.003646 4.740775 3.836104 2.398386 18 C 5.270354 5.757761 5.121252 4.365752 2.801883 19 C 5.105965 5.599460 4.452141 3.868236 2.432738 20 C 4.558391 4.675061 3.170868 2.590719 1.396231 21 C 5.681635 4.645826 2.492200 1.479010 2.432824 22 C 6.832791 5.511386 3.558412 2.568553 3.624001 23 C 8.806441 7.150200 5.608330 4.727125 5.851538 24 C 9.017461 7.587828 5.662316 4.791174 5.771219 25 C 10.382543 9.012711 6.982866 6.162158 7.049054 26 C 11.479415 9.968459 8.093013 7.293023 8.258134 27 C 12.748297 11.293190 9.331099 8.554597 9.456051 28 C 13.024522 11.743832 9.598937 8.841779 9.609705 29 C 12.075326 10.951631 8.689578 7.941484 8.599105 30 C 10.731847 9.582696 7.348856 6.567702 7.267102 31 C 14.399108 13.151913 10.972077 10.236962 10.964471 32 H 1.081822 3.133787 4.456692 5.287814 4.952514 33 H 3.149745 1.080256 2.848635 3.380039 4.186341 34 H 4.508175 3.768168 3.835574 2.794543 2.180783 35 H 6.059517 6.716100 6.196442 5.451134 3.887585 36 H 5.965753 5.258064 2.898947 2.195650 2.672021 37 H 9.627602 7.862920 6.518386 5.672799 6.814294 38 H 11.442589 9.794236 8.129440 7.336719 8.395789 39 H 13.608508 12.070227 10.206297 9.439858 10.387346 40 H 12.474464 11.500040 9.148875 8.438042 8.971387 41 H 10.039130 9.052899 6.724911 5.961001 6.531980 42 H 3.746841 3.333241 1.087793 2.178514 2.831318 43 H 4.105062 2.764658 1.092602 2.154897 3.495473 16 17 18 19 20 16 C 0.000000 17 C 1.387362 0.000000 18 C 2.434211 1.396351 0.000000 19 C 2.804778 2.397072 1.385305 0.000000 20 C 2.395592 2.723158 2.371355 1.369626 0.000000 21 C 3.551153 4.682619 4.984492 4.278245 3.001666 22 C 4.501345 5.670576 6.092186 5.496317 4.298089 23 C 6.445922 7.638586 8.238638 7.803169 6.667610 24 C 6.556725 7.640884 8.009931 7.406326 6.313126 25 C 7.864487 8.860016 9.110330 8.445441 7.430559 26 C 8.986840 10.020672 10.364886 9.767897 8.741806 27 C 10.214070 11.185207 11.439377 10.798154 9.829056 28 C 10.451893 11.320436 11.404761 10.670994 9.786054 29 C 9.511084 10.313562 10.283041 9.479635 8.639540 30 C 8.183926 9.043116 9.079934 8.295451 7.386942 31 C 11.812475 12.633351 12.657013 11.903323 11.071000 32 H 5.020899 5.271208 5.522888 5.428899 5.117717 33 H 4.325744 5.476858 6.377227 6.269019 5.259330 34 H 1.083528 2.130872 3.400318 3.886881 3.398246 35 H 3.398228 2.138777 1.090186 2.177639 3.378846 36 H 3.947646 4.858445 4.849482 3.905266 2.693090 37 H 7.304455 8.503642 9.182579 8.817701 7.696521 38 H 9.031034 10.134449 10.616003 10.106553 9.035666 39 H 11.095552 12.092053 12.406854 11.807291 10.825446 40 H 9.926860 10.630588 10.460187 9.593395 8.846771 41 H 7.517948 8.306773 8.229451 7.372953 6.506760 42 H 4.065113 5.020207 5.103070 4.185276 2.931080 43 H 4.462183 5.698249 6.162856 5.501329 4.184536 21 22 23 24 25 21 C 0.000000 22 C 1.381222 0.000000 23 C 3.789446 2.423951 0.000000 24 C 3.527443 2.224269 1.406213 0.000000 25 C 4.807365 3.607003 2.556286 1.471217 0.000000 26 C 6.023409 4.730271 3.020799 2.508035 1.401753 27 C 7.223223 5.988703 4.405867 3.777328 2.421712 28 C 7.419643 6.334621 5.219389 4.265398 2.794401 29 C 6.477502 5.553204 4.973259 3.757519 2.422243 30 C 5.110996 4.168941 3.798179 2.478810 1.402517 31 C 8.800034 7.748933 6.623860 5.695268 4.224294 32 H 6.611701 7.815485 9.847409 10.013811 11.359960 33 H 4.654145 5.270789 6.594661 7.205871 8.649772 34 H 3.879524 4.604991 6.252640 6.593494 7.964409 35 H 6.020990 7.087902 9.183522 8.922525 9.962464 36 H 1.085194 2.089233 4.458322 3.868124 4.928202 37 H 4.836119 3.487142 1.081731 2.240573 2.943411 38 H 6.205172 4.844696 2.715303 2.747710 2.168030 39 H 8.157150 6.876608 5.059027 4.653407 3.405181 40 H 6.960148 6.195899 5.918836 4.625556 3.406355 41 H 4.483951 3.782556 4.073486 2.669655 2.150265 42 H 2.694849 3.884271 6.082517 5.893984 7.089529 43 H 2.764095 3.470104 5.185650 5.363266 6.677488 26 27 28 29 30 26 C 0.000000 27 C 1.386206 0.000000 28 C 2.410811 1.401649 0.000000 29 C 2.793273 2.430411 1.402499 0.000000 30 C 2.418861 2.792022 2.409946 1.385112 0.000000 31 C 3.717271 2.450811 1.429894 2.452411 3.717018 32 H 12.488601 13.741481 13.969564 12.976591 11.646858 33 H 9.490984 10.843385 11.410002 10.728421 9.361074 34 H 8.971448 10.253436 10.631426 9.804332 8.457921 35 H 11.214348 12.243570 12.155200 11.015582 9.866552 36 H 6.254053 7.327716 7.318667 6.228351 4.928405 37 H 2.886758 4.219972 5.268557 5.308311 4.319488 38 H 1.084473 2.129380 3.385870 3.877611 3.409834 39 H 2.147615 1.084334 2.159098 3.412553 3.876343 40 H 3.877777 3.412390 2.159698 1.084518 2.147667 41 H 3.398054 3.876070 3.396140 2.145618 1.084106 42 H 8.285349 9.437630 9.555093 8.543886 7.257160 43 H 7.676400 8.928587 9.295805 8.495948 7.172079 31 32 33 34 35 31 C 0.000000 32 H 15.330558 0.000000 33 H 12.828322 4.165812 0.000000 34 H 12.018511 5.236585 3.874694 0.000000 35 H 13.364524 6.164489 7.358964 4.263685 0.000000 36 H 8.636634 6.801786 5.435490 4.513039 5.833551 37 H 6.600230 10.683961 7.201187 7.001920 10.112288 38 H 4.578265 12.481368 9.213087 8.886701 11.494453 39 H 2.673797 14.620837 11.554243 11.066576 13.213115 40 H 2.675603 13.325872 11.363584 10.320430 11.133979 41 H 4.595091 10.908209 8.943386 7.906626 9.001249 42 H 10.878970 4.589660 3.830884 4.537213 6.141142 43 H 10.670633 5.132866 2.758015 4.519855 7.245675 36 37 38 39 40 36 H 0.000000 37 H 5.536978 0.000000 38 H 6.607892 2.215652 0.000000 39 H 8.327743 4.661268 2.450866 0.000000 40 H 6.553646 6.333457 4.962079 4.307496 0.000000 41 H 4.122402 4.804551 4.304267 4.960401 2.478026 42 H 2.675023 7.056043 8.451829 10.365984 8.887885 43 H 3.312548 6.013823 7.630566 9.744754 9.034643 41 42 43 41 H 0.000000 42 H 6.527681 0.000000 43 H 6.671596 1.782065 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150488 0.0583480 0.0551719 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5310079021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= 0.000675 -0.000481 0.000324 Rot= 1.000000 0.000009 -0.000005 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3195 1090. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721144 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015784 0.000012401 -0.000016122 2 9 -0.000007284 0.000006057 0.000001712 3 9 -0.000005465 -0.000011451 -0.000004024 4 8 0.000025911 0.000033507 -0.000002734 5 1 -0.000023824 -0.000004628 0.000005877 6 7 -0.000016178 -0.000002351 -0.000007523 7 7 -0.000017881 0.000022169 0.000014118 8 7 0.000004550 0.000012343 -0.000021900 9 7 -0.000010725 0.000002389 0.000013556 10 7 -0.000007900 -0.000006238 -0.000017191 11 6 0.000011123 -0.000034079 0.000030157 12 6 0.000008788 0.000002598 -0.000005094 13 6 -0.000000471 0.000017191 -0.000007888 14 6 0.000009107 -0.000078288 0.000021683 15 6 -0.000015370 0.000061202 -0.000005610 16 6 -0.000011977 -0.000023840 -0.000000688 17 6 0.000015466 0.000013261 0.000010815 18 6 -0.000004101 -0.000013901 -0.000005186 19 6 -0.000016834 0.000002148 -0.000022832 20 6 0.000023718 -0.000016673 0.000034197 21 6 0.000006298 0.000017696 -0.000020318 22 6 -0.000009208 -0.000020481 -0.000006490 23 6 -0.000009872 -0.000009796 0.000019786 24 6 0.000006009 0.000010017 -0.000011834 25 6 0.000007180 -0.000003053 -0.000004147 26 6 -0.000006826 0.000009835 0.000011657 27 6 0.000004577 -0.000000390 -0.000017671 28 6 -0.000009976 0.000001449 -0.000007685 29 6 0.000002056 -0.000014715 -0.000001247 30 6 0.000006304 0.000006856 0.000005343 31 6 0.000025657 0.000009980 0.000030464 32 1 -0.000002842 -0.000000119 0.000000753 33 1 -0.000001704 -0.000007712 -0.000008268 34 1 -0.000002625 0.000001784 -0.000014374 35 1 0.000000529 0.000008392 0.000001931 36 1 0.000005070 0.000002562 0.000003521 37 1 0.000002058 -0.000001859 0.000000054 38 1 -0.000001207 -0.000004706 -0.000001356 39 1 0.000000595 -0.000002393 0.000004710 40 1 0.000001594 0.000003984 0.000002810 41 1 0.000002286 -0.000000264 -0.000000109 42 1 -0.000003932 0.000006500 -0.000001313 43 1 0.000001541 -0.000007383 -0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078288 RMS 0.000015107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028986 RMS 0.000007825 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -7.42D-08 DEPred=-1.04D-07 R= 7.12D-01 Trust test= 7.12D-01 RLast= 3.00D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00259 0.00861 0.01144 0.01180 Eigenvalues --- 0.01327 0.01472 0.01558 0.01705 0.01779 Eigenvalues --- 0.01788 0.01824 0.02013 0.02042 0.02063 Eigenvalues --- 0.02066 0.02086 0.02127 0.02134 0.02169 Eigenvalues --- 0.02171 0.02176 0.02198 0.02206 0.02224 Eigenvalues --- 0.02236 0.02281 0.02316 0.02343 0.02390 Eigenvalues --- 0.02472 0.02502 0.02527 0.03435 0.04477 Eigenvalues --- 0.05495 0.05983 0.06532 0.07073 0.07501 Eigenvalues --- 0.07847 0.08459 0.09416 0.11979 0.12964 Eigenvalues --- 0.15734 0.15887 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16053 0.16153 Eigenvalues --- 0.16327 0.17711 0.20207 0.22039 0.22140 Eigenvalues --- 0.22903 0.23019 0.23562 0.23591 0.23696 Eigenvalues --- 0.23852 0.24036 0.24393 0.24876 0.24985 Eigenvalues --- 0.25020 0.25104 0.25184 0.25782 0.25842 Eigenvalues --- 0.27184 0.27919 0.31189 0.33038 0.34190 Eigenvalues --- 0.34351 0.34935 0.35053 0.35086 0.35308 Eigenvalues --- 0.35360 0.35420 0.35441 0.35519 0.35649 Eigenvalues --- 0.35789 0.35881 0.36006 0.36678 0.37904 Eigenvalues --- 0.39831 0.41007 0.41642 0.41803 0.42358 Eigenvalues --- 0.43353 0.44236 0.44392 0.45406 0.45636 Eigenvalues --- 0.46536 0.46658 0.46737 0.46952 0.48431 Eigenvalues --- 0.49045 0.49495 0.51501 0.52122 0.52206 Eigenvalues --- 0.53726 0.53829 0.54306 0.55549 0.56830 Eigenvalues --- 0.60244 0.67511 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.73072275D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21314 0.06575 -0.18425 -0.10767 -0.01570 RFO-DIIS coefs: 0.03015 0.00092 -0.00570 0.00334 Iteration 1 RMS(Cart)= 0.00078790 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34976 -0.00001 -0.00005 -0.00000 -0.00005 3.34971 R2 3.18116 0.00002 -0.00008 0.00007 -0.00001 3.18115 R3 2.54850 0.00000 0.00003 -0.00001 0.00001 2.54851 R4 2.59781 -0.00001 0.00002 -0.00004 -0.00002 2.59779 R5 1.82745 0.00002 -0.00001 0.00004 0.00002 1.82748 R6 2.66123 -0.00003 -0.00001 -0.00004 -0.00004 2.66119 R7 2.56891 -0.00001 0.00000 -0.00002 -0.00001 2.56889 R8 2.49629 -0.00002 0.00006 -0.00005 0.00001 2.49631 R9 2.55576 -0.00002 0.00003 -0.00004 -0.00001 2.55575 R10 2.49610 0.00001 0.00000 0.00000 0.00000 2.49610 R11 2.54534 0.00001 -0.00004 0.00003 -0.00001 2.54533 R12 2.72471 -0.00001 0.00003 -0.00003 0.00000 2.72471 R13 2.53746 0.00001 0.00002 -0.00000 0.00001 2.53747 R14 2.52741 -0.00001 -0.00002 0.00000 -0.00002 2.52739 R15 2.19736 -0.00002 0.00000 -0.00001 -0.00001 2.19735 R16 2.04435 -0.00000 0.00001 -0.00001 0.00000 2.04435 R17 2.04139 0.00000 0.00001 0.00000 0.00001 2.04140 R18 2.92992 -0.00000 0.00002 -0.00002 -0.00000 2.92992 R19 2.05563 0.00001 0.00001 0.00001 0.00002 2.05565 R20 2.06472 0.00000 0.00001 0.00001 0.00001 2.06473 R21 2.95531 0.00002 -0.00013 0.00014 0.00001 2.95532 R22 2.79492 -0.00001 -0.00001 -0.00001 -0.00002 2.79490 R23 2.64304 0.00002 -0.00001 0.00004 0.00003 2.64307 R24 2.63849 -0.00002 0.00001 -0.00003 -0.00001 2.63848 R25 2.62173 -0.00000 0.00001 -0.00000 0.00000 2.62174 R26 2.04757 -0.00000 0.00001 -0.00000 0.00001 2.04758 R27 2.63872 -0.00001 -0.00004 0.00000 -0.00004 2.63868 R28 2.61785 -0.00001 0.00005 -0.00004 0.00001 2.61786 R29 2.06015 0.00000 0.00001 -0.00000 0.00001 2.06016 R30 2.58822 0.00002 0.00003 0.00001 0.00005 2.58826 R31 2.61013 0.00000 -0.00003 0.00003 -0.00000 2.61013 R32 2.05072 0.00000 0.00001 0.00000 0.00001 2.05073 R33 2.65736 0.00001 0.00005 -0.00001 0.00004 2.65740 R34 2.04418 0.00000 0.00001 -0.00000 0.00001 2.04418 R35 2.78020 0.00000 -0.00003 0.00001 -0.00002 2.78018 R36 2.64893 0.00000 -0.00001 0.00001 -0.00000 2.64892 R37 2.65037 0.00000 -0.00002 0.00002 -0.00001 2.65037 R38 2.61955 -0.00001 0.00002 -0.00003 -0.00000 2.61955 R39 2.04936 0.00000 -0.00000 0.00001 0.00001 2.04936 R40 2.64873 -0.00000 -0.00002 0.00001 -0.00001 2.64872 R41 2.04909 0.00000 -0.00000 0.00001 0.00001 2.04910 R42 2.65034 -0.00001 -0.00000 -0.00001 -0.00001 2.65033 R43 2.70211 0.00001 0.00001 0.00001 0.00002 2.70213 R44 2.61748 -0.00000 0.00002 -0.00001 0.00001 2.61749 R45 2.04944 0.00000 -0.00001 0.00001 0.00001 2.04945 R46 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04867 A1 1.55396 0.00000 -0.00000 0.00000 0.00000 1.55397 A2 1.90721 0.00000 -0.00003 0.00002 -0.00001 1.90720 A3 1.78767 -0.00001 0.00007 -0.00008 -0.00001 1.78766 A4 1.78571 -0.00002 0.00010 -0.00012 -0.00003 1.78568 A5 1.91551 0.00001 -0.00004 0.00007 0.00002 1.91554 A6 2.11315 -0.00001 0.00006 -0.00006 0.00000 2.11316 A7 2.25402 -0.00000 -0.00002 -0.00001 -0.00003 2.25399 A8 1.95780 0.00000 -0.00001 -0.00000 -0.00001 1.95779 A9 2.01041 0.00003 -0.00011 0.00013 0.00002 2.01044 A10 2.15142 -0.00001 0.00004 -0.00006 -0.00002 2.15140 A11 2.12133 -0.00001 0.00007 -0.00008 -0.00001 2.12132 A12 1.92546 0.00000 -0.00001 0.00000 -0.00001 1.92545 A13 2.21620 -0.00001 0.00004 -0.00006 -0.00002 2.21618 A14 2.14152 0.00001 -0.00003 0.00006 0.00003 2.14155 A15 1.95794 -0.00000 0.00000 -0.00002 -0.00002 1.95792 A16 1.87868 0.00000 -0.00003 0.00004 0.00001 1.87869 A17 1.90757 -0.00000 -0.00000 -0.00003 -0.00004 1.90754 A18 1.92146 -0.00000 0.00003 -0.00002 0.00001 1.92147 A19 1.88463 0.00000 0.00001 0.00001 0.00002 1.88465 A20 1.91346 0.00000 -0.00002 0.00004 0.00002 1.91348 A21 1.83570 0.00000 -0.00000 0.00006 0.00005 1.83575 A22 1.95555 0.00001 -0.00001 0.00006 0.00005 1.95560 A23 1.95660 0.00000 -0.00008 0.00014 0.00006 1.95666 A24 1.93375 -0.00001 0.00004 -0.00009 -0.00005 1.93370 A25 1.93175 0.00000 -0.00001 -0.00004 -0.00004 1.93170 A26 1.85237 -0.00001 0.00006 -0.00012 -0.00006 1.85231 A27 2.09263 0.00002 0.00002 0.00001 0.00004 2.09267 A28 2.12996 -0.00002 0.00003 -0.00007 -0.00003 2.12992 A29 2.05938 0.00001 -0.00005 0.00005 -0.00000 2.05938 A30 2.07395 -0.00001 0.00001 -0.00003 -0.00002 2.07393 A31 2.13689 0.00002 0.00003 0.00005 0.00008 2.13697 A32 2.07096 -0.00001 -0.00004 -0.00003 -0.00006 2.07089 A33 2.06371 0.00000 -0.00001 0.00001 -0.00000 2.06371 A34 2.08982 -0.00001 0.00002 -0.00004 -0.00002 2.08980 A35 2.12859 0.00001 -0.00000 0.00003 0.00003 2.12861 A36 2.07738 -0.00000 0.00006 -0.00005 0.00001 2.07739 A37 2.06199 0.00001 -0.00005 0.00007 0.00001 2.06201 A38 2.14260 -0.00001 -0.00001 -0.00002 -0.00003 2.14258 A39 2.07353 0.00000 -0.00012 0.00009 -0.00004 2.07350 A40 2.04676 -0.00001 -0.00006 0.00003 -0.00003 2.04673 A41 2.08599 0.00001 -0.00003 0.00004 0.00001 2.08600 A42 2.14982 -0.00000 0.00010 -0.00008 0.00002 2.14984 A43 2.22994 -0.00000 -0.00004 0.00005 0.00001 2.22995 A44 2.04149 0.00000 0.00003 -0.00001 0.00002 2.04151 A45 2.01176 -0.00000 0.00001 -0.00004 -0.00003 2.01172 A46 1.96693 0.00000 0.00002 0.00000 0.00002 1.96695 A47 2.19063 0.00000 -0.00002 0.00004 0.00002 2.19065 A48 2.12432 -0.00000 0.00001 -0.00004 -0.00004 2.12428 A49 1.95055 -0.00001 0.00003 -0.00003 -0.00001 1.95054 A50 2.09876 0.00000 -0.00003 0.00001 -0.00002 2.09874 A51 2.23384 0.00001 0.00001 0.00002 0.00003 2.23387 A52 1.99547 0.00000 -0.00003 0.00003 -0.00001 1.99547 A53 2.10027 -0.00001 -0.00000 -0.00003 -0.00003 2.10024 A54 2.18740 0.00000 0.00003 -0.00000 0.00003 2.18743 A55 2.12222 0.00000 0.00000 0.00000 0.00000 2.12222 A56 2.08034 0.00000 -0.00001 0.00001 0.00000 2.08034 A57 2.08063 -0.00000 0.00000 -0.00001 -0.00001 2.08062 A58 2.10485 0.00000 -0.00000 0.00001 0.00000 2.10486 A59 2.10935 -0.00000 0.00001 -0.00001 0.00001 2.10935 A60 2.06897 -0.00000 -0.00001 0.00000 -0.00001 2.06896 A61 2.08931 0.00000 0.00000 0.00001 0.00001 2.08931 A62 2.09893 -0.00000 -0.00000 0.00000 -0.00000 2.09893 A63 2.09495 -0.00000 0.00000 -0.00001 -0.00001 2.09494 A64 2.09718 -0.00000 -0.00000 -0.00001 -0.00001 2.09717 A65 2.09239 0.00000 0.00000 0.00001 0.00001 2.09240 A66 2.09362 0.00000 -0.00000 0.00000 0.00000 2.09362 A67 2.08837 0.00000 -0.00000 0.00001 0.00001 2.08837 A68 2.09442 -0.00000 0.00000 -0.00001 -0.00001 2.09442 A69 2.10039 -0.00000 0.00000 -0.00000 0.00000 2.10040 A70 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A71 2.07958 -0.00000 0.00001 -0.00000 0.00001 2.07959 A72 2.09757 0.00000 -0.00001 0.00000 -0.00001 2.09756 A73 3.14187 0.00000 0.00002 0.00001 0.00002 3.14189 A74 3.14173 -0.00003 -0.00006 -0.00029 -0.00035 3.14138 D1 -0.00697 0.00000 0.00008 0.00002 0.00010 -0.00687 D2 3.08014 0.00000 0.00018 -0.00002 0.00017 3.08031 D3 0.00153 -0.00000 -0.00005 -0.00002 -0.00007 0.00146 D4 3.13511 -0.00000 0.00002 0.00002 0.00004 3.13515 D5 -2.88420 -0.00000 0.00052 -0.00028 0.00024 -2.88396 D6 -0.78200 -0.00000 0.00057 -0.00033 0.00024 -0.78176 D7 1.29864 -0.00001 0.00058 -0.00035 0.00023 1.29887 D8 0.00224 -0.00001 0.00003 -0.00016 -0.00013 0.00211 D9 3.13611 0.00000 -0.00002 0.00000 -0.00002 3.13609 D10 -0.00452 0.00001 -0.00002 0.00012 0.00009 -0.00443 D11 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D12 -0.00372 -0.00000 0.00000 -0.00005 -0.00004 -0.00377 D13 -3.11434 -0.00000 0.00006 -0.00005 0.00001 -3.11432 D14 0.00090 0.00001 -0.00002 0.00013 0.00011 0.00101 D15 -3.13312 -0.00000 0.00003 -0.00003 0.00000 -3.13311 D16 0.00548 -0.00000 0.00001 -0.00005 -0.00003 0.00544 D17 -3.13796 0.00000 -0.00001 0.00006 0.00005 -3.13792 D18 3.11286 -0.00000 -0.00005 -0.00005 -0.00010 3.11276 D19 -0.03058 0.00000 -0.00007 0.00005 -0.00001 -0.03060 D20 1.78147 -0.00000 -0.00005 0.00003 -0.00001 1.78146 D21 -0.33492 0.00000 -0.00007 0.00005 -0.00002 -0.33495 D22 -2.41197 -0.00000 -0.00003 0.00000 -0.00003 -2.41199 D23 -1.32252 0.00000 0.00002 0.00003 0.00005 -1.32247 D24 2.84426 0.00000 -0.00001 0.00005 0.00005 2.84431 D25 0.76722 -0.00000 0.00004 0.00000 0.00004 0.76727 D26 0.01067 -0.00000 -0.00009 -0.00001 -0.00010 0.01057 D27 -3.07880 -0.00000 -0.00019 0.00002 -0.00017 -3.07897 D28 -0.00965 -0.00000 0.00006 -0.00000 0.00005 -0.00960 D29 -3.14115 0.00000 0.00002 0.00001 0.00003 -3.14111 D30 1.14095 -0.00000 -0.00002 -0.00011 -0.00013 1.14082 D31 -0.97556 -0.00001 -0.00003 -0.00016 -0.00019 -0.97576 D32 -3.02556 0.00001 -0.00012 0.00007 -0.00005 -3.02562 D33 -3.05061 -0.00000 -0.00003 -0.00010 -0.00012 -3.05073 D34 1.11606 -0.00001 -0.00004 -0.00015 -0.00019 1.11588 D35 -0.93393 0.00001 -0.00013 0.00008 -0.00005 -0.93398 D36 -0.96214 0.00000 -0.00003 -0.00006 -0.00009 -0.96223 D37 -3.07865 -0.00001 -0.00004 -0.00011 -0.00015 -3.07880 D38 1.15454 0.00001 -0.00013 0.00012 -0.00001 1.15453 D39 -0.04286 -0.00000 0.00022 -0.00022 -0.00000 -0.04286 D40 -3.13039 -0.00000 0.00009 -0.00003 0.00006 -3.13033 D41 2.00137 0.00000 0.00024 -0.00018 0.00006 2.00143 D42 -1.08616 0.00000 0.00011 0.00001 0.00013 -1.08603 D43 -2.18382 -0.00001 0.00028 -0.00034 -0.00006 -2.18388 D44 1.01184 -0.00001 0.00016 -0.00016 0.00000 1.01185 D45 0.11314 -0.00000 -0.00027 0.00000 -0.00027 0.11287 D46 -3.02541 -0.00000 -0.00025 0.00007 -0.00017 -3.02558 D47 -1.93045 -0.00001 -0.00021 -0.00013 -0.00034 -1.93079 D48 1.21419 -0.00001 -0.00018 -0.00006 -0.00024 1.21394 D49 2.25343 0.00000 -0.00029 0.00008 -0.00021 2.25321 D50 -0.88512 0.00001 -0.00026 0.00014 -0.00012 -0.88524 D51 -3.11142 0.00000 -0.00013 0.00013 -0.00000 -3.11142 D52 -0.02718 -0.00000 -0.00004 -0.00000 -0.00004 -0.02722 D53 -0.02172 -0.00000 -0.00001 -0.00005 -0.00007 -0.02179 D54 3.06251 -0.00000 0.00008 -0.00019 -0.00011 3.06241 D55 0.05309 -0.00000 0.00005 0.00002 0.00008 0.05316 D56 -3.12625 -0.00000 0.00024 -0.00024 0.00000 -3.12624 D57 -3.03543 0.00000 -0.00007 0.00021 0.00014 -3.03529 D58 0.06842 -0.00000 0.00012 -0.00005 0.00007 0.06849 D59 3.13905 0.00000 -0.00016 0.00012 -0.00004 3.13901 D60 -0.05234 0.00000 -0.00005 0.00008 0.00002 -0.05232 D61 0.05262 0.00001 -0.00025 0.00024 -0.00001 0.05261 D62 -3.13877 0.00000 -0.00014 0.00020 0.00006 -3.13872 D63 -3.10959 -0.00000 0.00013 -0.00004 0.00009 -3.10951 D64 0.08338 -0.00000 0.00012 -0.00005 0.00007 0.08345 D65 0.08252 -0.00000 0.00002 -0.00000 0.00002 0.08255 D66 -3.00769 -0.00000 0.00002 -0.00001 0.00000 -3.00769 D67 -0.03629 -0.00000 0.00007 -0.00009 -0.00002 -0.03631 D68 3.05143 -0.00000 0.00008 -0.00008 -0.00000 3.05142 D69 3.06412 -0.00000 0.00004 -0.00014 -0.00010 3.06402 D70 -0.03892 0.00000 -0.00015 0.00013 -0.00002 -0.03894 D71 0.07566 0.00001 -0.00018 0.00029 0.00012 0.07577 D72 -3.12502 0.00001 -0.00007 0.00026 0.00019 -3.12483 D73 -3.06894 0.00000 -0.00020 0.00022 0.00002 -3.06892 D74 0.01357 0.00000 -0.00009 0.00019 0.00010 0.01366 D75 0.00424 0.00000 0.00001 0.00002 0.00002 0.00426 D76 3.13515 0.00000 0.00004 0.00001 0.00005 3.13519 D77 -3.12858 -0.00000 -0.00007 -0.00003 -0.00009 -3.12867 D78 0.00233 -0.00000 -0.00003 -0.00004 -0.00007 0.00226 D79 -3.06676 -0.00001 -0.00068 -0.00037 -0.00104 -3.06781 D80 0.07456 -0.00001 -0.00067 -0.00033 -0.00099 0.07357 D81 0.08611 -0.00001 -0.00071 -0.00036 -0.00107 0.08504 D82 -3.05576 -0.00001 -0.00070 -0.00031 -0.00101 -3.05677 D83 -3.13892 0.00000 -0.00001 0.00003 0.00002 -3.13890 D84 0.00889 -0.00000 -0.00006 0.00000 -0.00006 0.00884 D85 0.00294 -0.00000 -0.00002 -0.00002 -0.00003 0.00291 D86 -3.13243 -0.00000 -0.00007 -0.00004 -0.00011 -3.13254 D87 3.13917 -0.00000 0.00000 -0.00002 -0.00002 3.13915 D88 -0.00102 -0.00000 0.00000 -0.00003 -0.00003 -0.00104 D89 -0.00269 0.00000 0.00001 0.00002 0.00003 -0.00266 D90 3.14031 0.00000 0.00001 0.00001 0.00002 3.14034 D91 -0.00103 -0.00000 0.00001 0.00000 0.00001 -0.00102 D92 -3.14067 0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D93 3.13448 0.00000 0.00006 0.00003 0.00009 3.13457 D94 -0.00516 0.00000 0.00004 0.00003 0.00007 -0.00509 D95 -0.00117 0.00000 0.00001 0.00001 0.00001 -0.00115 D96 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D97 3.13848 0.00000 0.00002 0.00001 0.00003 3.13851 D98 -0.00245 0.00000 0.00001 0.00001 0.00002 -0.00243 D99 0.00142 -0.00000 -0.00001 -0.00000 -0.00001 0.00141 D100 -3.14102 -0.00000 0.00000 -0.00001 -0.00000 -3.14102 D101 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D102 -0.00009 -0.00000 0.00001 -0.00000 0.00001 -0.00008 D103 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00052 D104 3.14070 0.00000 -0.00000 -0.00000 -0.00000 3.14070 D105 -3.14022 -0.00000 -0.00001 -0.00001 -0.00002 -3.14024 D106 -0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004708 0.000006 NO RMS Displacement 0.000788 0.000004 NO Predicted change in Energy=-4.604699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182212 5.354713 7.720426 2 9 0 -0.339930 7.435906 1.429471 3 9 0 2.937555 10.161750 4.812509 4 8 0 2.700164 5.929301 5.036493 5 1 0 1.753526 5.740303 4.978540 6 7 0 5.192476 6.067887 1.653755 7 7 0 4.921610 8.135514 2.532795 8 7 0 4.745706 7.187904 3.481585 9 7 0 1.868930 7.727433 8.747107 10 7 0 -0.078795 9.143243 15.960269 11 6 0 5.187154 7.413283 1.459206 12 6 0 4.906704 5.965475 2.939390 13 6 0 4.397089 7.544894 4.834350 14 6 0 2.891429 7.321409 5.129188 15 6 0 2.003433 8.105264 4.108019 16 6 0 1.189496 7.405787 3.211100 17 6 0 0.438419 8.122376 2.290686 18 6 0 0.424748 9.518549 2.274732 19 6 0 1.258491 10.208829 3.139296 20 6 0 2.038256 9.497775 4.012400 21 6 0 2.538009 7.843979 6.466891 22 6 0 2.187099 7.122584 7.591267 23 6 0 1.759231 5.502834 9.343065 24 6 0 1.635527 6.849493 9.728678 25 6 0 1.270678 7.319076 11.074348 26 6 0 1.105712 6.427732 12.143551 27 6 0 0.758540 6.892499 13.402528 28 6 0 0.571910 8.266268 13.608764 29 6 0 0.736982 9.167064 12.546547 30 6 0 1.083690 8.691835 11.292554 31 6 0 0.213146 8.749764 14.905743 32 1 0 5.390837 7.875331 0.502457 33 1 0 4.808563 5.055184 3.512714 34 1 0 1.162706 6.323245 3.173303 35 1 0 -0.281823 10.018349 1.611803 36 1 0 2.549258 8.921770 6.592974 37 1 0 1.609956 4.619995 9.950078 38 1 0 1.251871 5.361889 12.006784 39 1 0 0.633181 6.198166 14.225921 40 1 0 0.592463 10.229548 12.709114 41 1 0 1.212671 9.380452 10.465233 42 1 0 4.654050 8.592445 4.975495 43 1 0 4.972068 6.928903 5.529871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090041 0.000000 3 F 5.668697 5.442158 0.000000 4 O 2.793192 4.952034 4.245015 0.000000 5 H 2.801855 4.455729 4.580250 0.967059 0.000000 6 N 6.809905 5.703446 5.641109 4.204015 4.794568 7 N 6.492201 5.421308 3.638572 4.008828 4.664275 8 N 5.282032 5.489660 3.726195 2.861129 3.645485 9 N 2.604230 7.649304 4.748570 4.206291 4.261936 10 N 9.346663 14.633089 11.593458 11.720961 11.641983 11 C 7.243636 5.527211 4.884609 4.602641 5.193686 12 C 5.536623 5.654130 4.999485 3.044334 3.761830 13 C 4.246411 5.834761 2.996439 2.351714 3.204024 14 C 3.329474 4.913522 2.858312 1.408240 1.953821 15 C 4.543895 3.621327 2.366015 2.466235 2.532450 16 C 5.052367 2.348245 3.635321 2.791808 2.493153 17 C 6.338994 1.348614 4.094426 4.179058 3.824701 18 C 7.076850 2.374153 3.628805 5.068289 4.832327 19 C 6.738134 3.628713 2.370889 4.898177 4.857531 20 C 5.561937 4.071682 1.374692 3.771061 3.890128 21 C 2.809695 5.815897 2.875530 2.395480 2.693707 22 C 1.772589 6.667217 4.185835 2.866013 2.987478 23 C 1.683392 8.412384 6.604535 4.428746 4.370984 24 C 2.562480 8.551207 6.069187 4.898653 4.879348 25 C 3.992293 9.779129 7.076008 6.358506 6.315421 26 C 4.676992 10.858075 8.428683 7.300752 7.227005 27 C 6.056229 12.035615 9.445874 8.642234 8.560440 28 C 6.763339 12.241574 9.303936 9.136450 9.069591 29 C 6.317765 11.302479 8.102299 8.410595 8.369635 30 C 5.010312 10.044126 6.898438 7.027296 7.001928 31 C 8.187330 13.551459 10.549383 10.561362 10.487087 32 H 8.291433 5.821868 5.461031 5.619985 6.150097 33 H 4.969133 6.042741 5.591704 2.744326 3.457063 34 H 4.759599 2.556732 4.535549 2.447539 1.986900 35 H 8.070703 2.589525 4.541969 6.110734 5.811992 36 H 3.758958 6.100571 2.204173 3.376430 3.655314 37 H 2.416326 9.183254 7.672560 5.200591 5.098224 38 H 4.386165 10.895638 8.811230 7.141741 7.056278 39 H 6.740354 12.892947 10.470552 9.422861 9.326246 40 H 7.153902 11.657793 8.237743 9.044536 9.014608 41 H 4.967952 9.372131 5.961454 6.602598 6.606588 42 H 4.911978 6.233114 2.331445 3.303593 4.067894 43 H 3.880709 6.729610 3.886534 2.530646 3.475017 6 7 8 9 10 6 N 0.000000 7 N 2.262998 0.000000 8 N 2.189750 1.352446 0.000000 9 N 8.007228 6.935637 6.024338 0.000000 10 N 15.553792 14.363726 13.520973 7.604463 0.000000 11 C 1.359400 1.320880 2.082232 8.013913 15.524297 12 C 1.320989 2.207852 1.346933 6.786910 14.300234 13 C 3.595884 2.433333 1.441856 4.662035 12.098525 14 C 4.352559 3.394946 2.484102 3.781494 11.377769 15 C 4.510467 3.316323 2.958721 4.656392 12.078448 16 C 4.498794 3.862807 3.573131 5.586811 12.929371 17 C 5.218013 4.489743 4.565545 6.624781 13.717404 18 C 5.918101 4.711810 5.055599 6.869163 13.699939 19 C 5.901734 4.252636 4.626426 6.162589 12.934495 20 C 5.222685 3.515496 3.598271 5.057691 12.139159 21 C 5.776415 4.609084 3.770465 2.379209 9.932773 22 C 6.737858 5.838812 4.841511 1.342773 8.902670 23 C 8.439902 7.956847 6.790835 2.305654 7.772922 24 C 8.858170 8.014544 6.986694 1.337436 6.858055 25 C 10.280736 9.324912 8.351231 2.437357 5.387104 26 C 11.263523 10.480660 9.426403 3.715852 4.831603 27 C 12.584651 11.705868 10.696255 4.858295 3.508421 28 C 13.004028 11.900171 11.006507 5.060466 2.592697 29 C 12.170014 10.901855 10.107446 4.217771 3.509923 30 C 10.801559 9.579797 8.756906 2.833015 4.831428 31 C 14.408379 13.252803 12.389306 6.458760 1.162790 32 H 2.152135 2.100034 3.124733 8.966602 16.445924 33 H 2.151438 3.234417 2.133873 6.571242 13.983566 34 H 4.314311 4.221839 3.698724 5.791182 13.152955 35 H 6.750990 5.609725 6.064945 7.796576 14.376561 36 H 6.287061 4.767736 4.184664 2.555304 9.731491 37 H 9.152039 8.851102 7.633379 3.342211 7.709348 38 H 11.100090 10.531687 9.392562 4.074561 5.630218 39 H 13.373986 12.604489 11.547000 5.820923 3.491182 40 H 12.676770 11.255397 10.566376 4.856691 3.492944 41 H 10.220278 8.844754 8.127788 2.472874 5.649741 42 H 4.206810 2.499432 2.052536 4.767619 11.973656 43 H 3.976708 3.231241 2.076968 4.540674 11.798632 11 12 13 14 15 11 C 0.000000 12 C 2.089436 0.000000 13 C 3.468879 2.518958 0.000000 14 C 4.329845 3.270337 1.550447 0.000000 15 C 4.198943 3.791223 2.563428 1.563890 0.000000 16 C 4.364683 3.995743 3.597631 2.565688 1.398651 17 C 4.872849 5.003859 4.740758 3.836131 2.398387 18 C 5.270460 5.757954 5.121178 4.365760 2.801886 19 C 5.106092 5.599596 4.452028 3.868248 2.432765 20 C 4.558450 4.675092 3.170716 2.590692 1.396224 21 C 5.681582 4.645725 2.492151 1.478998 2.432759 22 C 6.832789 5.511363 3.558510 2.568550 3.623867 23 C 8.806571 7.150362 5.608637 4.727140 5.851323 24 C 9.017542 7.587919 5.662530 4.791169 5.770972 25 C 10.382610 9.012794 6.983051 6.162123 7.048742 26 C 11.479752 9.968842 8.093555 7.293061 8.257711 27 C 12.748599 11.293534 9.331577 8.554610 9.455605 28 C 13.024585 11.743919 9.599100 8.841728 9.609336 29 C 12.075136 10.951448 8.689407 7.941367 8.598842 30 C 10.731628 9.582475 7.348638 6.567578 7.266880 31 C 14.399177 13.152010 10.972240 10.236915 10.964094 32 H 1.081824 3.133780 4.456683 5.287769 4.952520 33 H 3.149739 1.080260 2.848630 3.379966 4.186422 34 H 4.508048 3.768320 3.835719 2.794691 2.180850 35 H 6.059651 6.716330 6.196371 5.451147 3.887594 36 H 5.965702 5.257938 2.898797 2.195656 2.672005 37 H 9.627757 7.863117 6.518728 5.672812 6.814072 38 H 11.443166 9.794884 8.130296 7.336838 8.395322 39 H 13.608975 12.070747 10.206973 9.439911 10.386846 40 H 12.474091 11.499674 9.148467 8.437879 8.971190 41 H 10.038665 9.052418 6.724331 5.960811 6.531890 42 H 3.746853 3.333246 1.087802 2.178528 2.831189 43 H 4.105021 2.764609 1.092609 2.154917 3.495465 16 17 18 19 20 16 C 0.000000 17 C 1.387364 0.000000 18 C 2.434212 1.396332 0.000000 19 C 2.804810 2.397070 1.385311 0.000000 20 C 2.395598 2.723141 2.371356 1.369650 0.000000 21 C 3.551151 4.682571 4.984401 4.278150 3.001553 22 C 4.501253 5.670417 6.091969 5.496114 4.297904 23 C 6.445682 7.638232 8.238213 7.802812 6.667338 24 C 6.556464 7.640486 8.009442 7.405892 6.312798 25 C 7.864145 8.859496 9.109694 8.444872 7.430142 26 C 8.986228 10.019783 10.363902 9.767120 8.741305 27 C 10.213442 11.184280 11.438331 10.797311 9.828512 28 C 10.451472 11.319780 11.403954 10.670272 9.785550 29 C 9.510912 10.313254 10.282569 9.479115 8.639118 30 C 8.183827 9.042914 9.079581 8.295025 7.386568 31 C 11.812037 12.632658 12.656155 11.902558 11.070478 32 H 5.020805 5.271170 5.522968 5.429035 5.117795 33 H 4.325963 5.477151 6.377466 6.269171 5.259363 34 H 1.083533 2.130839 3.400291 3.886913 3.398280 35 H 3.398237 2.138772 1.090191 2.177633 3.378850 36 H 3.947687 4.858432 4.849423 3.905188 2.693004 37 H 7.304194 8.503262 9.182129 8.817332 7.696246 38 H 9.030253 10.133339 10.614839 10.105702 9.035161 39 H 11.094779 12.090921 12.405617 11.806341 10.824864 40 H 9.926849 10.630501 10.459922 9.592989 8.846392 41 H 7.518131 8.306952 8.229472 7.372765 6.506490 42 H 4.065019 5.020031 5.102822 4.184990 2.930794 43 H 4.462282 5.698304 6.162817 5.501219 4.184384 21 22 23 24 25 21 C 0.000000 22 C 1.381221 0.000000 23 C 3.789437 2.423934 0.000000 24 C 3.527425 2.224260 1.406233 0.000000 25 C 4.807318 3.606977 2.556318 1.471207 0.000000 26 C 6.023429 4.730275 3.020802 2.508027 1.401750 27 C 7.223219 5.988696 4.405882 3.777318 2.421710 28 C 7.419584 6.334597 5.219434 4.265396 2.794408 29 C 6.477382 5.553156 4.973316 3.757513 2.422243 30 C 5.110864 4.168883 3.798236 2.478802 1.402514 31 C 8.799981 7.748920 6.623921 5.695279 4.224315 32 H 6.611662 7.815484 9.847520 10.013882 11.360017 33 H 4.654026 5.270751 6.594832 7.205963 8.649863 34 H 3.879667 4.605077 6.252590 6.593439 7.964286 35 H 6.020898 7.087667 9.183038 8.921969 9.961731 36 H 1.085199 2.089216 4.458281 3.868058 4.928093 37 H 4.836109 3.487124 1.081736 2.240610 2.943490 38 H 6.205267 4.844738 2.715268 2.747713 2.168034 39 H 8.157183 6.876616 5.059028 4.653400 3.405182 40 H 6.959988 6.195841 5.918907 4.625554 3.406359 41 H 4.483750 3.782481 4.073563 2.669658 2.150269 42 H 2.694826 3.884405 6.082872 5.894243 7.089758 43 H 2.764057 3.470291 5.186178 5.363654 6.677854 26 27 28 29 30 26 C 0.000000 27 C 1.386204 0.000000 28 C 2.410811 1.401644 0.000000 29 C 2.793261 2.430394 1.402493 0.000000 30 C 2.418851 2.792011 2.409949 1.385116 0.000000 31 C 3.717286 2.450825 1.429907 2.452417 3.717033 32 H 12.488911 13.741760 13.969616 12.976403 11.646647 33 H 9.491382 10.843746 11.410106 10.728255 9.360866 34 H 8.971038 10.253022 10.631239 9.804400 8.458056 35 H 11.213184 12.242324 12.154247 11.015047 9.866165 36 H 6.254035 7.327663 7.318531 6.228125 4.928165 37 H 2.886780 4.220024 5.268666 5.308444 4.319616 38 H 1.084477 2.129377 3.385869 3.877604 3.409831 39 H 2.147616 1.084338 2.159094 3.412540 3.876337 40 H 3.877768 3.412375 2.159690 1.084521 2.147674 41 H 3.398050 3.876061 3.396140 2.145619 1.084108 42 H 8.285994 9.438204 9.555291 8.543678 7.256899 43 H 7.677281 8.929383 9.296152 8.495826 7.171884 31 32 33 34 35 31 C 0.000000 32 H 15.330615 0.000000 33 H 12.828441 4.165803 0.000000 34 H 12.018312 5.236361 3.874978 0.000000 35 H 13.363500 6.164597 7.359246 4.263653 0.000000 36 H 8.636500 6.801765 5.435343 4.513204 5.833487 37 H 6.600356 10.684091 7.201397 7.001841 10.111769 38 H 4.578276 12.481905 9.213758 8.886087 11.493061 39 H 2.673807 14.621274 11.554784 11.066003 13.211624 40 H 2.675598 13.325509 11.363244 10.320662 11.133700 41 H 4.595100 10.907766 8.942925 7.907039 9.001314 42 H 10.879163 4.589682 3.830903 4.537251 6.140885 43 H 10.670981 5.132834 2.757985 4.520119 7.245640 36 37 38 39 40 36 H 0.000000 37 H 5.536940 0.000000 38 H 6.607973 2.215552 0.000000 39 H 8.327741 4.661282 2.450859 0.000000 40 H 6.553357 6.333613 4.962075 4.307483 0.000000 41 H 4.122044 4.804703 4.304273 4.960396 2.478028 42 H 2.674854 7.056439 8.452829 10.366790 8.887376 43 H 3.312357 6.014406 7.631893 9.745830 9.034197 41 42 43 41 H 0.000000 42 H 6.526964 0.000000 43 H 6.670903 1.782088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150373 0.0583499 0.0551741 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5451385360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= 0.001023 -0.000579 0.000333 Rot= 1.000000 0.000010 -0.000002 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3406 2704. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1769 1229. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721150 A.U. after 7 cycles NFock= 7 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 0.000008689 0.000008730 -0.000018106 2 9 -0.000006069 0.000005708 0.000006232 3 9 -0.000005567 0.000001591 0.000001412 4 8 0.000007935 0.000028245 -0.000003573 5 1 -0.000011143 -0.000003623 0.000007672 6 7 -0.000000347 -0.000002212 0.000001960 7 7 -0.000005216 0.000013066 0.000012582 8 7 -0.000000221 0.000012416 -0.000008294 9 7 -0.000009696 -0.000002756 0.000002294 10 7 0.000002301 -0.000002516 -0.000005243 11 6 -0.000003478 -0.000026680 0.000013723 12 6 0.000000098 0.000000097 -0.000015564 13 6 0.000009628 0.000009160 -0.000008023 14 6 0.000020992 -0.000056446 0.000016701 15 6 -0.000021677 0.000046259 -0.000016946 16 6 -0.000012074 -0.000017753 0.000003564 17 6 0.000016303 -0.000004200 0.000004096 18 6 -0.000003045 0.000008327 -0.000002302 19 6 -0.000007898 -0.000008502 -0.000010324 20 6 0.000010233 -0.000010345 0.000013556 21 6 -0.000000819 0.000014513 -0.000011131 22 6 -0.000005917 -0.000007495 -0.000005987 23 6 -0.000006108 -0.000001806 0.000027221 24 6 0.000005191 -0.000003593 -0.000014322 25 6 0.000004196 -0.000005885 0.000000712 26 6 -0.000007052 0.000005007 0.000012483 27 6 0.000005351 -0.000007231 -0.000011332 28 6 -0.000001588 0.000005138 0.000003192 29 6 0.000003737 -0.000008575 -0.000004976 30 6 0.000004175 0.000011693 0.000008095 31 6 0.000005891 0.000002249 0.000007115 32 1 -0.000003055 -0.000000065 0.000001840 33 1 -0.000001157 -0.000002844 -0.000007994 34 1 0.000000435 0.000002714 -0.000006105 35 1 0.000002257 0.000005126 0.000003447 36 1 0.000005128 -0.000001387 0.000000423 37 1 0.000002783 0.000000757 -0.000000901 38 1 -0.000001668 -0.000000029 0.000000238 39 1 0.000001273 -0.000000833 0.000002311 40 1 0.000002508 0.000001954 0.000001584 41 1 0.000001796 -0.000001592 0.000001189 42 1 -0.000005540 -0.000002400 -0.000000992 43 1 -0.000001563 -0.000003982 -0.000001528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056446 RMS 0.000010734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026478 RMS 0.000005326 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -5.82D-08 DEPred=-4.60D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.33D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00168 0.00266 0.00842 0.01116 0.01149 Eigenvalues --- 0.01187 0.01475 0.01553 0.01705 0.01780 Eigenvalues --- 0.01788 0.01830 0.02015 0.02055 0.02063 Eigenvalues --- 0.02066 0.02076 0.02127 0.02133 0.02164 Eigenvalues --- 0.02169 0.02171 0.02195 0.02201 0.02206 Eigenvalues --- 0.02244 0.02286 0.02294 0.02371 0.02446 Eigenvalues --- 0.02460 0.02505 0.02526 0.03744 0.04481 Eigenvalues --- 0.05504 0.06318 0.06567 0.06766 0.07418 Eigenvalues --- 0.08246 0.08467 0.09414 0.12196 0.12919 Eigenvalues --- 0.15771 0.15944 0.15963 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16016 0.16046 0.16122 Eigenvalues --- 0.16412 0.17717 0.20574 0.22038 0.22082 Eigenvalues --- 0.22501 0.22988 0.23444 0.23585 0.23773 Eigenvalues --- 0.23862 0.24022 0.24506 0.24894 0.24977 Eigenvalues --- 0.25000 0.25068 0.25309 0.25842 0.26317 Eigenvalues --- 0.27195 0.27970 0.31099 0.32797 0.34321 Eigenvalues --- 0.34528 0.34724 0.34951 0.35246 0.35319 Eigenvalues --- 0.35356 0.35374 0.35441 0.35519 0.35689 Eigenvalues --- 0.35789 0.35881 0.36278 0.37481 0.38466 Eigenvalues --- 0.39898 0.41153 0.41221 0.41726 0.42358 Eigenvalues --- 0.43449 0.44130 0.44585 0.45399 0.45877 Eigenvalues --- 0.46530 0.46629 0.46821 0.47041 0.48313 Eigenvalues --- 0.48927 0.49843 0.51454 0.52083 0.53550 Eigenvalues --- 0.53742 0.54075 0.55072 0.56354 0.56905 Eigenvalues --- 0.60412 0.67304 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.42671570D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.91339 -1.37359 -0.30985 -0.22995 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00234144 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34971 -0.00001 -0.00013 0.00000 -0.00013 3.34958 R2 3.18115 0.00002 -0.00008 0.00010 0.00002 3.18117 R3 2.54851 -0.00000 0.00005 -0.00002 0.00002 2.54853 R4 2.59779 -0.00000 -0.00004 -0.00004 -0.00008 2.59771 R5 1.82748 0.00001 0.00004 -0.00000 0.00004 1.82752 R6 2.66119 -0.00002 -0.00008 -0.00003 -0.00011 2.66108 R7 2.56889 -0.00001 -0.00002 -0.00002 -0.00004 2.56886 R8 2.49631 -0.00002 0.00006 -0.00003 0.00003 2.49634 R9 2.55575 -0.00002 0.00001 -0.00002 -0.00001 2.55574 R10 2.49610 0.00001 0.00001 0.00001 0.00002 2.49612 R11 2.54533 0.00001 -0.00005 0.00003 -0.00002 2.54532 R12 2.72471 -0.00000 0.00003 -0.00001 0.00002 2.72474 R13 2.53747 0.00000 0.00004 -0.00002 0.00002 2.53750 R14 2.52739 0.00000 -0.00005 0.00004 -0.00001 2.52738 R15 2.19735 -0.00001 -0.00002 0.00000 -0.00001 2.19734 R16 2.04435 -0.00000 0.00002 -0.00001 0.00001 2.04436 R17 2.04140 -0.00000 0.00002 -0.00002 0.00001 2.04140 R18 2.92992 0.00000 0.00001 0.00001 0.00001 2.92993 R19 2.05565 -0.00000 0.00004 -0.00002 0.00002 2.05566 R20 2.06473 0.00000 0.00003 -0.00001 0.00002 2.06475 R21 2.95532 0.00003 -0.00010 0.00018 0.00008 2.95540 R22 2.79490 -0.00000 -0.00004 -0.00003 -0.00007 2.79484 R23 2.64307 0.00001 0.00006 -0.00001 0.00005 2.64312 R24 2.63848 -0.00001 0.00000 -0.00002 -0.00002 2.63846 R25 2.62174 -0.00000 0.00001 -0.00002 -0.00000 2.62174 R26 2.04758 -0.00000 0.00003 -0.00002 0.00001 2.04759 R27 2.63868 0.00000 -0.00011 0.00007 -0.00004 2.63864 R28 2.61786 -0.00001 0.00006 -0.00006 -0.00000 2.61786 R29 2.06016 -0.00000 0.00003 -0.00002 0.00001 2.06017 R30 2.58826 0.00000 0.00012 -0.00004 0.00007 2.58834 R31 2.61013 0.00000 -0.00001 0.00003 0.00002 2.61015 R32 2.05073 -0.00000 0.00003 -0.00001 0.00001 2.05074 R33 2.65740 -0.00000 0.00012 -0.00006 0.00005 2.65745 R34 2.04418 -0.00000 0.00003 -0.00002 0.00001 2.04419 R35 2.78018 0.00001 -0.00006 0.00006 -0.00000 2.78018 R36 2.64892 0.00000 -0.00002 0.00002 0.00000 2.64893 R37 2.65037 0.00001 -0.00003 0.00003 0.00000 2.65037 R38 2.61955 -0.00001 0.00001 -0.00002 -0.00001 2.61953 R39 2.04936 -0.00000 0.00002 -0.00001 0.00000 2.04936 R40 2.64872 0.00000 -0.00004 0.00002 -0.00002 2.64871 R41 2.04910 0.00000 0.00002 -0.00000 0.00001 2.04912 R42 2.65033 -0.00000 -0.00003 0.00001 -0.00002 2.65031 R43 2.70213 -0.00000 0.00006 -0.00003 0.00004 2.70217 R44 2.61749 -0.00001 0.00003 -0.00002 0.00001 2.61750 R45 2.04945 0.00000 0.00001 0.00000 0.00001 2.04946 R46 2.04867 -0.00000 0.00001 -0.00001 -0.00000 2.04867 A1 1.55397 0.00000 0.00001 0.00002 0.00003 1.55400 A2 1.90720 0.00000 -0.00005 0.00005 -0.00000 1.90720 A3 1.78766 -0.00001 0.00003 -0.00004 -0.00001 1.78764 A4 1.78568 -0.00001 0.00000 -0.00002 -0.00002 1.78566 A5 1.91554 0.00000 0.00003 -0.00001 0.00002 1.91556 A6 2.11316 -0.00001 0.00005 -0.00003 0.00002 2.11317 A7 2.25399 0.00000 -0.00009 0.00005 -0.00004 2.25395 A8 1.95779 0.00000 -0.00002 0.00003 0.00001 1.95780 A9 2.01044 0.00002 -0.00002 0.00005 0.00003 2.01046 A10 2.15140 -0.00001 -0.00001 -0.00001 -0.00002 2.15138 A11 2.12132 -0.00001 0.00003 -0.00004 -0.00001 2.12131 A12 1.92545 0.00000 -0.00004 0.00003 -0.00001 1.92544 A13 2.21618 -0.00001 -0.00000 -0.00005 -0.00005 2.21613 A14 2.14155 0.00001 0.00004 0.00001 0.00006 2.14161 A15 1.95792 0.00000 -0.00005 0.00004 -0.00001 1.95790 A16 1.87869 0.00000 -0.00000 -0.00000 -0.00001 1.87868 A17 1.90754 -0.00000 -0.00008 0.00005 -0.00003 1.90750 A18 1.92147 -0.00000 0.00005 -0.00006 -0.00001 1.92146 A19 1.88465 -0.00000 0.00007 -0.00003 0.00004 1.88469 A20 1.91348 0.00000 0.00001 0.00001 0.00002 1.91350 A21 1.83575 -0.00000 0.00008 0.00005 0.00013 1.83589 A22 1.95560 0.00000 0.00006 -0.00001 0.00005 1.95566 A23 1.95666 0.00000 0.00011 -0.00004 0.00007 1.95673 A24 1.93370 0.00000 -0.00007 0.00001 -0.00006 1.93364 A25 1.93170 0.00001 -0.00011 0.00010 -0.00001 1.93169 A26 1.85231 -0.00001 -0.00009 -0.00010 -0.00018 1.85213 A27 2.09267 -0.00001 0.00009 -0.00009 -0.00000 2.09266 A28 2.12992 -0.00000 -0.00004 0.00002 -0.00002 2.12990 A29 2.05938 0.00001 -0.00005 0.00007 0.00002 2.05940 A30 2.07393 -0.00001 -0.00003 -0.00002 -0.00004 2.07389 A31 2.13697 0.00001 0.00020 -0.00004 0.00016 2.13713 A32 2.07089 0.00000 -0.00017 0.00005 -0.00012 2.07078 A33 2.06371 0.00000 -0.00001 -0.00000 -0.00001 2.06370 A34 2.08980 -0.00001 -0.00002 -0.00001 -0.00003 2.08977 A35 2.12861 0.00001 0.00005 -0.00001 0.00004 2.12865 A36 2.07739 -0.00000 0.00007 -0.00007 0.00000 2.07740 A37 2.06201 0.00001 -0.00001 0.00006 0.00005 2.06206 A38 2.14258 -0.00000 -0.00006 0.00000 -0.00005 2.14252 A39 2.07350 0.00001 -0.00015 0.00014 -0.00001 2.07349 A40 2.04673 0.00001 -0.00009 0.00010 0.00001 2.04674 A41 2.08600 -0.00000 -0.00001 0.00002 0.00001 2.08601 A42 2.14984 -0.00001 0.00010 -0.00012 -0.00002 2.14983 A43 2.22995 -0.00001 0.00006 -0.00005 0.00001 2.22996 A44 2.04151 0.00000 0.00004 0.00001 0.00005 2.04156 A45 2.01172 0.00000 -0.00010 0.00004 -0.00006 2.01166 A46 1.96695 -0.00000 0.00004 -0.00003 0.00001 1.96697 A47 2.19065 -0.00000 0.00007 -0.00003 0.00004 2.19069 A48 2.12428 0.00001 -0.00010 0.00005 -0.00005 2.12423 A49 1.95054 -0.00001 0.00001 -0.00003 -0.00003 1.95052 A50 2.09874 0.00000 -0.00007 0.00002 -0.00006 2.09868 A51 2.23387 0.00000 0.00007 0.00002 0.00009 2.23396 A52 1.99547 0.00000 -0.00004 0.00002 -0.00002 1.99544 A53 2.10024 -0.00000 -0.00007 0.00001 -0.00006 2.10018 A54 2.18743 -0.00000 0.00011 -0.00002 0.00008 2.18752 A55 2.12222 0.00001 0.00001 0.00002 0.00003 2.12225 A56 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08062 -0.00000 -0.00001 -0.00002 -0.00003 2.08059 A58 2.10486 0.00000 0.00000 0.00002 0.00002 2.10488 A59 2.10935 -0.00000 0.00002 -0.00001 0.00002 2.10937 A60 2.06896 -0.00000 -0.00002 -0.00001 -0.00004 2.06892 A61 2.08931 0.00000 0.00002 -0.00001 0.00001 2.08933 A62 2.09893 0.00000 -0.00001 0.00001 -0.00000 2.09893 A63 2.09494 -0.00000 -0.00001 0.00000 -0.00001 2.09493 A64 2.09717 -0.00000 -0.00002 0.00000 -0.00002 2.09714 A65 2.09240 0.00000 0.00002 -0.00000 0.00002 2.09242 A66 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A67 2.08837 0.00000 0.00001 0.00001 0.00002 2.08839 A68 2.09442 -0.00000 -0.00002 0.00000 -0.00002 2.09440 A69 2.10040 -0.00000 0.00001 -0.00001 -0.00000 2.10039 A70 2.10603 0.00000 0.00000 0.00000 0.00001 2.10604 A71 2.07959 -0.00000 0.00002 -0.00001 0.00001 2.07960 A72 2.09756 0.00000 -0.00002 0.00000 -0.00002 2.09754 A73 3.14189 0.00000 0.00004 -0.00002 0.00002 3.14191 A74 3.14138 -0.00000 -0.00038 0.00025 -0.00012 3.14126 D1 -0.00687 0.00000 0.00002 0.00001 0.00003 -0.00684 D2 3.08031 0.00000 0.00032 -0.00010 0.00022 3.08053 D3 0.00146 -0.00000 0.00009 -0.00004 0.00005 0.00151 D4 3.13515 0.00000 0.00018 0.00005 0.00023 3.13538 D5 -2.88396 -0.00000 0.00117 -0.00064 0.00053 -2.88343 D6 -0.78176 0.00000 0.00118 -0.00061 0.00056 -0.78120 D7 1.29887 -0.00001 0.00119 -0.00077 0.00042 1.29929 D8 0.00211 0.00000 -0.00007 0.00006 -0.00002 0.00210 D9 3.13609 0.00000 -0.00007 0.00008 0.00001 3.13610 D10 -0.00443 -0.00000 0.00006 -0.00010 -0.00004 -0.00447 D11 3.13902 -0.00000 -0.00004 0.00002 -0.00002 3.13900 D12 -0.00377 -0.00000 -0.00001 -0.00008 -0.00008 -0.00385 D13 -3.11432 -0.00000 0.00016 -0.00011 0.00005 -3.11427 D14 0.00101 0.00000 0.00005 0.00001 0.00006 0.00107 D15 -3.13311 -0.00000 0.00004 -0.00001 0.00003 -3.13308 D16 0.00544 0.00000 -0.00004 0.00012 0.00008 0.00552 D17 -3.13792 0.00000 0.00006 -0.00000 0.00006 -3.13786 D18 3.11276 0.00000 -0.00022 0.00015 -0.00007 3.11269 D19 -0.03060 0.00000 -0.00012 0.00003 -0.00009 -0.03068 D20 1.78146 -0.00000 -0.00007 0.00001 -0.00006 1.78140 D21 -0.33495 0.00000 -0.00010 0.00006 -0.00004 -0.33499 D22 -2.41199 -0.00000 -0.00007 0.00003 -0.00004 -2.41203 D23 -1.32247 -0.00000 0.00013 -0.00003 0.00010 -1.32237 D24 2.84431 0.00000 0.00010 0.00002 0.00012 2.84443 D25 0.76727 -0.00000 0.00013 -0.00001 0.00012 0.76738 D26 0.01057 -0.00000 -0.00013 0.00002 -0.00011 0.01046 D27 -3.07897 -0.00000 -0.00042 0.00013 -0.00029 -3.07926 D28 -0.00960 -0.00000 0.00020 -0.00005 0.00015 -0.00945 D29 -3.14111 0.00000 0.00004 -0.00002 0.00002 -3.14109 D30 1.14082 0.00000 -0.00013 0.00033 0.00020 1.14101 D31 -0.97576 -0.00001 -0.00022 0.00031 0.00009 -0.97567 D32 -3.02562 0.00000 -0.00000 0.00036 0.00036 -3.02526 D33 -3.05073 0.00000 -0.00013 0.00030 0.00017 -3.05056 D34 1.11588 -0.00000 -0.00022 0.00028 0.00006 1.11594 D35 -0.93398 0.00000 -0.00001 0.00034 0.00033 -0.93365 D36 -0.96223 0.00000 -0.00005 0.00026 0.00022 -0.96201 D37 -3.07880 -0.00000 -0.00013 0.00024 0.00011 -3.07869 D38 1.15453 0.00000 0.00008 0.00030 0.00038 1.15490 D39 -0.04286 -0.00000 0.00012 -0.00004 0.00008 -0.04278 D40 -3.13033 -0.00001 0.00014 -0.00009 0.00005 -3.13028 D41 2.00143 -0.00000 0.00021 0.00002 0.00024 2.00167 D42 -1.08603 -0.00000 0.00024 -0.00003 0.00021 -1.08583 D43 -2.18388 0.00000 -0.00000 0.00008 0.00008 -2.18379 D44 1.01185 -0.00000 0.00002 0.00003 0.00005 1.01190 D45 0.11287 -0.00000 -0.00073 -0.00004 -0.00077 0.11210 D46 -3.02558 0.00000 -0.00053 0.00006 -0.00047 -3.02605 D47 -1.93079 -0.00001 -0.00083 -0.00014 -0.00097 -1.93176 D48 1.21394 -0.00000 -0.00063 -0.00004 -0.00067 1.21327 D49 2.25321 -0.00000 -0.00064 -0.00014 -0.00078 2.25243 D50 -0.88524 -0.00000 -0.00044 -0.00004 -0.00048 -0.88572 D51 -3.11142 0.00000 -0.00013 0.00006 -0.00006 -3.11148 D52 -0.02722 -0.00000 -0.00013 -0.00003 -0.00016 -0.02738 D53 -0.02179 0.00000 -0.00015 0.00011 -0.00004 -0.02183 D54 3.06241 -0.00000 -0.00016 0.00002 -0.00013 3.06228 D55 0.05316 -0.00000 0.00026 -0.00021 0.00005 0.05322 D56 -3.12624 -0.00000 0.00021 -0.00005 0.00016 -3.12608 D57 -3.03529 -0.00000 0.00028 -0.00026 0.00002 -3.03526 D58 0.06849 -0.00000 0.00023 -0.00010 0.00013 0.06862 D59 3.13901 0.00000 -0.00023 0.00022 -0.00001 3.13900 D60 -0.05232 -0.00000 0.00001 -0.00008 -0.00006 -0.05238 D61 0.05261 0.00001 -0.00024 0.00031 0.00007 0.05268 D62 -3.13872 0.00000 0.00001 0.00001 0.00002 -3.13870 D63 -3.10951 -0.00000 0.00031 -0.00029 0.00002 -3.10949 D64 0.08345 -0.00000 0.00028 -0.00019 0.00009 0.08354 D65 0.08255 -0.00000 0.00006 0.00001 0.00007 0.08262 D66 -3.00769 0.00000 0.00004 0.00011 0.00015 -3.00754 D67 -0.03631 0.00000 0.00001 0.00002 0.00003 -0.03628 D68 3.05142 -0.00000 0.00004 -0.00009 -0.00005 3.05137 D69 3.06402 0.00000 -0.00021 0.00020 -0.00002 3.06401 D70 -0.03894 0.00000 -0.00016 0.00003 -0.00013 -0.03907 D71 0.07577 0.00001 0.00006 0.00027 0.00034 0.07611 D72 -3.12483 0.00000 0.00039 0.00015 0.00054 -3.12429 D73 -3.06892 0.00000 -0.00013 0.00018 0.00005 -3.06887 D74 0.01366 0.00000 0.00020 0.00005 0.00025 0.01391 D75 0.00426 0.00000 -0.00019 0.00006 -0.00012 0.00414 D76 3.13519 0.00000 -0.00002 0.00003 0.00001 3.13520 D77 -3.12867 -0.00000 -0.00028 -0.00004 -0.00032 -3.12899 D78 0.00226 -0.00000 -0.00012 -0.00007 -0.00019 0.00207 D79 -3.06781 -0.00001 -0.00283 -0.00025 -0.00307 -3.07088 D80 0.07357 -0.00001 -0.00270 -0.00025 -0.00295 0.07062 D81 0.08504 -0.00001 -0.00300 -0.00021 -0.00321 0.08183 D82 -3.05677 -0.00001 -0.00287 -0.00022 -0.00309 -3.05986 D83 -3.13890 0.00000 0.00004 -0.00001 0.00004 -3.13886 D84 0.00884 -0.00000 -0.00017 -0.00001 -0.00018 0.00865 D85 0.00291 -0.00000 -0.00008 -0.00000 -0.00008 0.00283 D86 -3.13254 -0.00000 -0.00030 -0.00001 -0.00031 -3.13285 D87 3.13915 -0.00000 -0.00004 0.00000 -0.00004 3.13911 D88 -0.00104 -0.00000 -0.00006 -0.00000 -0.00006 -0.00110 D89 -0.00266 0.00000 0.00008 0.00000 0.00008 -0.00258 D90 3.14034 0.00000 0.00006 -0.00001 0.00006 3.14040 D91 -0.00102 0.00000 0.00003 0.00001 0.00004 -0.00098 D92 -3.14068 -0.00000 -0.00003 -0.00000 -0.00003 -3.14071 D93 3.13457 0.00000 0.00025 0.00001 0.00026 3.13483 D94 -0.00509 0.00000 0.00018 0.00000 0.00018 -0.00491 D95 -0.00115 0.00000 0.00002 -0.00001 0.00001 -0.00114 D96 3.14109 0.00000 -0.00002 -0.00001 -0.00003 3.14106 D97 3.13851 0.00000 0.00009 -0.00000 0.00008 3.13859 D98 -0.00243 0.00000 0.00004 -0.00000 0.00004 -0.00239 D99 0.00141 -0.00000 -0.00002 0.00001 -0.00002 0.00139 D100 -3.14102 0.00000 -0.00000 0.00001 0.00001 -3.14101 D101 -3.14084 -0.00000 0.00002 0.00001 0.00003 -3.14081 D102 -0.00008 0.00000 0.00004 0.00001 0.00005 -0.00003 D103 0.00052 -0.00000 -0.00003 -0.00000 -0.00003 0.00049 D104 3.14070 0.00000 -0.00001 0.00000 -0.00001 3.14069 D105 -3.14024 -0.00000 -0.00005 -0.00000 -0.00005 -3.14029 D106 -0.00006 -0.00000 -0.00004 0.00000 -0.00003 -0.00009 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.014115 0.000006 NO RMS Displacement 0.002341 0.000004 NO Predicted change in Energy=-6.955912D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183352 5.354434 7.720723 2 9 0 -0.340980 7.434359 1.431334 3 9 0 2.937367 10.161374 4.812535 4 8 0 2.701769 5.928905 5.036793 5 1 0 1.755191 5.739513 4.978795 6 7 0 5.192345 6.069321 1.652582 7 7 0 4.920892 8.136675 2.532107 8 7 0 4.746015 7.188824 3.480836 9 7 0 1.869796 7.727172 8.747180 10 7 0 -0.080305 9.144121 15.959425 11 6 0 5.186255 7.414729 1.458271 12 6 0 4.907285 5.966563 2.938364 13 6 0 4.397862 7.545384 4.833848 14 6 0 2.892454 7.321043 5.129355 15 6 0 2.003618 8.104571 4.108603 16 6 0 1.189442 7.404761 3.212119 17 6 0 0.437588 8.121106 2.292150 18 6 0 0.423298 9.517251 2.276259 19 6 0 1.257253 10.207863 3.140352 20 6 0 2.037887 9.497083 4.012962 21 6 0 2.539303 7.843604 6.467095 22 6 0 2.188283 7.122229 7.591463 23 6 0 1.759864 5.502607 9.343237 24 6 0 1.635982 6.849317 9.728722 25 6 0 1.270725 7.319099 11.074210 26 6 0 1.101738 6.427586 12.142647 27 6 0 0.754214 6.892562 13.401442 28 6 0 0.571224 8.266720 13.608295 29 6 0 0.740270 9.167676 12.546854 30 6 0 1.087302 8.692242 11.293024 31 6 0 0.212064 8.750450 14.905098 32 1 0 5.389206 7.877025 0.501482 33 1 0 4.809887 5.056100 3.511548 34 1 0 1.163011 6.322209 3.174148 35 1 0 -0.283922 10.016818 1.613837 36 1 0 2.550574 8.921395 6.593231 37 1 0 1.610625 4.619749 9.950240 38 1 0 1.244795 5.361383 12.005396 39 1 0 0.625712 6.198068 14.224225 40 1 0 0.598567 10.230472 12.709894 41 1 0 1.219325 9.381017 10.466314 42 1 0 4.654323 8.593058 4.975047 43 1 0 4.973542 6.929560 5.528955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089058 0.000000 3 F 5.668577 5.442121 0.000000 4 O 2.793251 4.952176 4.244950 0.000000 5 H 2.801745 4.455436 4.580179 0.967080 0.000000 6 N 6.810832 5.703504 5.640490 4.204232 4.794423 7 N 6.492821 5.421461 3.637874 4.009016 4.664154 8 N 5.282884 5.489832 3.725679 2.861352 3.645464 9 N 2.604193 7.648194 4.748313 4.206295 4.262001 10 N 9.346769 14.630676 11.592856 11.720983 11.641935 11 C 7.244346 5.527335 4.883917 4.602843 5.193519 12 C 5.537641 5.654189 4.998954 3.044524 3.761730 13 C 4.247159 5.834899 2.996148 2.351792 3.204043 14 C 3.329499 4.913582 2.858299 1.408182 1.953784 15 C 4.543454 3.621338 2.365977 2.466268 2.532281 16 C 5.051654 2.348246 3.635312 2.791903 2.492843 17 C 6.338104 1.348626 4.094377 4.179154 3.824411 18 C 7.075947 2.374122 3.628792 5.068354 4.832075 19 C 6.737450 3.628693 2.370894 4.898224 4.857362 20 C 5.561492 4.071687 1.374650 3.771057 3.889998 21 C 2.809671 5.815702 2.875427 2.395460 2.693894 22 C 1.772522 6.666466 4.185686 2.866012 2.987558 23 C 1.683404 8.410910 6.604383 4.428811 4.370869 24 C 2.562489 8.549696 6.068955 4.898700 4.879312 25 C 3.992327 9.777317 7.075648 6.358532 6.315368 26 C 4.677067 10.854826 8.428597 7.300818 7.226425 27 C 6.056306 12.032310 9.445666 8.642277 8.559933 28 C 6.763422 12.239416 9.303426 9.136479 9.069555 29 C 6.317820 11.301693 8.101503 8.410597 8.370059 30 C 5.010351 10.043663 6.897668 7.027301 7.002440 31 C 8.187439 13.549179 10.548830 10.561401 10.487062 32 H 8.292068 5.821994 5.460306 5.620190 6.149907 33 H 4.970396 6.042751 5.591308 2.744507 3.457027 34 H 4.759099 2.556612 4.535619 2.447839 1.986696 35 H 8.069655 2.589529 4.541945 6.110812 5.811735 36 H 3.758896 6.100618 2.204096 3.376441 3.655600 37 H 2.416304 9.181642 7.672409 5.200619 5.098042 38 H 4.386269 10.891404 8.811467 7.141868 7.055254 39 H 6.740438 12.888792 10.470504 9.422917 9.325447 40 H 7.153958 11.657911 8.236688 9.044524 9.015341 41 H 4.967997 9.373094 5.960356 6.602607 6.607615 42 H 4.912547 6.233260 2.331086 3.303633 4.067886 43 H 3.882014 6.729745 3.886373 2.530709 3.475151 6 7 8 9 10 6 N 0.000000 7 N 2.263008 0.000000 8 N 2.189752 1.352439 0.000000 9 N 8.007566 6.935705 6.024685 0.000000 10 N 15.554453 14.363836 13.521528 7.604415 0.000000 11 C 1.359381 1.320890 2.082214 8.014032 15.524527 12 C 1.321004 2.207854 1.346925 6.787373 14.301083 13 C 3.595889 2.433351 1.441869 4.662438 12.099108 14 C 4.352500 3.394924 2.484106 3.781458 11.377668 15 C 4.510240 3.316151 2.958618 4.655828 12.077475 16 C 4.498754 3.862879 3.573241 5.586030 12.927933 17 C 5.217910 4.489747 4.565596 6.623731 13.715290 18 C 5.917855 4.711666 5.055538 6.868010 13.697514 19 C 5.901351 4.252297 4.626228 6.161620 12.932488 20 C 5.222217 3.515019 3.597940 5.057040 12.137928 21 C 5.776352 4.608902 3.770418 2.379198 9.932675 22 C 6.738197 5.838949 4.841867 1.342785 8.902659 23 C 8.440927 7.957505 6.791771 2.305658 7.773082 24 C 8.858902 8.014935 6.987391 1.337432 6.858093 25 C 10.281445 9.325217 8.351882 2.437310 5.387144 26 C 11.265118 10.481860 9.428001 3.715916 4.831624 27 C 12.586121 11.706898 10.697694 4.858318 3.508450 28 C 13.004707 11.900355 11.007096 5.060419 2.592708 29 C 12.169878 10.901179 10.107152 4.217630 3.509921 30 C 10.801352 9.579077 8.756524 2.832839 4.831439 31 C 14.409054 13.252950 12.389880 6.458725 1.162782 32 H 2.152111 2.100042 3.124719 8.966618 16.445944 33 H 2.151429 3.234435 2.133901 6.571955 13.984832 34 H 4.314470 4.222105 3.699053 5.790695 13.151895 35 H 6.750832 5.609656 6.064940 7.795227 14.373551 36 H 6.286755 4.767276 4.184347 2.555214 9.731224 37 H 9.153202 8.851854 7.634395 3.342245 7.709702 38 H 11.102480 10.533714 9.395008 4.074746 5.630218 39 H 13.375983 12.606045 11.548978 5.820990 3.491219 40 H 12.676045 11.254057 10.565436 4.856504 3.492919 41 H 10.219300 8.843168 8.126509 2.472598 5.649728 42 H 4.206839 2.499460 2.052547 4.767843 11.974011 43 H 3.976702 3.231253 2.076963 4.541629 11.800015 11 12 13 14 15 11 C 0.000000 12 C 2.089422 0.000000 13 C 3.468884 2.518938 0.000000 14 C 4.329799 3.270261 1.550454 0.000000 15 C 4.198729 3.791019 2.563411 1.563932 0.000000 16 C 4.364699 3.995713 3.597742 2.565747 1.398678 17 C 4.872798 5.003783 4.740829 3.836170 2.398379 18 C 5.270244 5.757770 5.121200 4.365802 2.801885 19 C 5.105689 5.599301 4.451983 3.868300 2.432778 20 C 4.557946 4.674696 3.170563 2.590708 1.396213 21 C 5.681426 4.645704 2.492122 1.478963 2.432601 22 C 6.832967 5.511793 3.558895 2.568532 3.623453 23 C 8.807329 7.151497 5.609506 4.727184 5.850729 24 C 9.018009 7.588784 5.663239 4.791182 5.770317 25 C 10.383006 9.013652 6.983717 6.162086 7.047963 26 C 11.481011 9.970635 8.095211 7.293229 8.256606 27 C 12.749705 11.295197 9.333060 8.554711 9.454462 28 C 13.024880 11.744768 9.599709 8.841654 9.608444 29 C 12.074613 10.951449 8.689089 7.941111 8.598275 30 C 10.731068 9.582376 7.348200 6.567311 7.266423 31 C 14.399441 13.152865 10.972838 10.236838 10.963172 32 H 1.081828 3.133768 4.456696 5.287731 4.952303 33 H 3.149719 1.080263 2.848645 3.379913 4.186263 34 H 4.508251 3.768511 3.836017 2.794902 2.180972 35 H 6.059530 6.716217 6.196415 5.451187 3.887593 36 H 5.965289 5.257678 2.898501 2.195664 2.672030 37 H 9.628633 7.864368 6.519624 5.672830 6.813454 38 H 11.445225 9.797507 8.132821 7.337232 8.394059 39 H 13.610599 12.072950 10.208994 9.440119 10.385528 40 H 12.472943 11.499077 9.147482 8.437491 8.970832 41 H 10.037314 9.051497 6.722895 5.960368 6.531840 42 H 3.746882 3.333249 1.087810 2.178535 2.831181 43 H 4.105010 2.764583 1.092621 2.154963 3.495498 16 17 18 19 20 16 C 0.000000 17 C 1.387363 0.000000 18 C 2.434220 1.396309 0.000000 19 C 2.804840 2.397050 1.385309 0.000000 20 C 2.395625 2.723134 2.371380 1.369688 0.000000 21 C 3.550997 4.682347 4.984143 4.277919 3.001363 22 C 4.500684 5.669691 6.091198 5.495483 4.297466 23 C 6.444702 7.636935 8.236865 7.801784 6.666705 24 C 6.555458 7.639123 8.007976 7.404720 6.312060 25 C 7.862978 8.857872 9.107906 8.443414 7.429224 26 C 8.984258 10.017055 10.361078 9.765039 8.740135 27 C 10.211468 11.181500 11.435393 10.795103 9.827253 28 C 10.450151 11.317871 11.401787 10.668482 9.784442 29 C 9.510358 10.312414 10.281430 9.477950 8.638265 30 C 8.183463 9.042347 9.078744 8.294097 7.385843 31 C 11.810669 12.630653 12.653861 11.900661 11.069314 32 H 5.020817 5.271109 5.522719 5.428580 5.117267 33 H 4.325909 5.477061 6.377302 6.268944 5.259062 34 H 1.083540 2.130772 3.400246 3.886943 3.398359 35 H 3.398257 2.138787 1.090197 2.177605 3.378864 36 H 3.947757 4.858443 4.849392 3.905132 2.692964 37 H 7.303148 8.501874 9.180700 8.816261 7.695597 38 H 9.027745 10.129896 10.611418 10.103342 9.033936 39 H 11.092357 12.087509 12.402090 11.803793 10.823476 40 H 9.926807 10.630368 10.459452 9.592210 8.845683 41 H 7.518633 8.307554 8.229777 7.372573 6.506095 42 H 4.065141 5.020112 5.102858 4.184948 2.930632 43 H 4.462395 5.698383 6.162865 5.501228 4.184314 21 22 23 24 25 21 C 0.000000 22 C 1.381231 0.000000 23 C 3.789457 2.423929 0.000000 24 C 3.527436 2.224274 1.406262 0.000000 25 C 4.807276 3.606965 2.556397 1.471205 0.000000 26 C 6.023586 4.730369 3.020830 2.508049 1.401752 27 C 7.223309 5.988753 4.405943 3.777335 2.421720 28 C 7.419509 6.334589 5.219569 4.265422 2.794437 29 C 6.477126 5.553062 4.973476 3.757520 2.422252 30 C 5.110585 4.168771 3.798391 2.478802 1.402514 31 C 8.799904 7.748923 6.624082 5.695324 4.224362 32 H 6.611474 7.815590 9.848178 10.014231 11.360270 33 H 4.654136 5.271375 6.596256 7.207118 8.651051 34 H 3.879732 4.604767 6.251851 6.592722 7.963439 35 H 6.020596 7.086780 9.181437 8.920228 9.959582 36 H 1.085205 2.089190 4.458235 3.867982 4.927934 37 H 4.836112 3.487108 1.081741 2.240689 2.943693 38 H 6.205638 4.844951 2.715204 2.747766 2.168047 39 H 8.157370 6.876717 5.059052 4.653420 3.405194 40 H 6.959607 6.195701 5.919096 4.625562 3.406370 41 H 4.483273 3.782298 4.073763 2.669672 2.150276 42 H 2.694660 3.884626 6.083573 5.894780 7.090239 43 H 2.764254 3.471127 5.187742 5.365052 6.679255 26 27 28 29 30 26 C 0.000000 27 C 1.386197 0.000000 28 C 2.410806 1.401636 0.000000 29 C 2.793231 2.430363 1.402483 0.000000 30 C 2.418829 2.791993 2.409956 1.385121 0.000000 31 C 3.717305 2.450848 1.429926 2.452427 3.717057 32 H 12.489995 13.742681 13.969730 12.975722 11.645957 33 H 9.493535 10.845786 11.411338 10.728634 9.361118 34 H 8.969327 10.251339 10.630275 9.804234 8.458069 35 H 11.209750 12.238723 12.151591 11.013668 9.865162 36 H 6.254136 7.327674 7.318302 6.227638 4.927649 37 H 2.886847 4.220179 5.268977 5.308819 4.319969 38 H 1.084477 2.129348 3.385848 3.877575 3.409824 39 H 2.147614 1.084346 2.159088 3.412517 3.876327 40 H 3.877744 3.412347 2.159675 1.084526 2.147681 41 H 3.398040 3.876043 3.396135 2.145612 1.084108 42 H 8.287618 9.439633 9.555687 8.542965 7.256053 43 H 7.680089 8.931973 9.297534 8.495920 7.171778 31 32 33 34 35 31 C 0.000000 32 H 15.330682 0.000000 33 H 12.829699 4.165780 0.000000 34 H 12.017314 5.236537 3.875123 0.000000 35 H 13.360663 6.164449 7.359139 4.263604 0.000000 36 H 8.636260 6.801319 5.435234 4.513450 5.833412 37 H 6.600703 10.684874 7.202946 7.001011 10.110058 38 H 4.578273 12.483774 9.216752 8.883738 11.488888 39 H 2.673826 14.622703 11.557372 11.063828 13.207277 40 H 2.675589 13.324198 11.363050 10.321025 11.133145 41 H 4.595105 10.906318 8.942361 7.907918 9.001686 42 H 10.879538 4.589721 3.830940 4.537538 6.140935 43 H 10.672365 5.132831 2.758000 4.520414 7.245705 36 37 38 39 40 36 H 0.000000 37 H 5.536891 0.000000 38 H 6.608348 2.215292 0.000000 39 H 8.327885 4.661340 2.450818 0.000000 40 H 6.552677 6.334048 4.962052 4.307461 0.000000 41 H 4.121195 4.805114 4.304286 4.960386 2.478016 42 H 2.674338 7.057182 8.455436 10.368846 8.885839 43 H 3.312229 6.015995 7.635903 9.749175 9.033399 41 42 43 41 H 0.000000 42 H 6.524884 0.000000 43 H 6.669431 1.782117 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150223 0.0583523 0.0551808 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5770130719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= 0.003121 -0.001818 0.001073 Rot= 1.000000 0.000032 -0.000008 -0.000116 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1922 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2843 2597. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721159 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 0.000009394 -0.000008460 -0.000010427 2 9 -0.000001029 0.000006116 0.000010949 3 9 0.000007712 0.000017425 0.000008912 4 8 -0.000016176 0.000005290 -0.000013329 5 1 0.000011060 -0.000000811 0.000008812 6 7 -0.000004958 -0.000008272 0.000017190 7 7 0.000007368 0.000006459 0.000007006 8 7 -0.000014449 0.000006467 0.000005466 9 7 -0.000002818 -0.000008668 -0.000013449 10 7 0.000002423 0.000002870 0.000011055 11 6 -0.000005916 -0.000008924 0.000002398 12 6 0.000009610 -0.000007808 -0.000029820 13 6 0.000013314 -0.000002498 -0.000012995 14 6 0.000043051 -0.000010132 0.000007089 15 6 -0.000026834 0.000019622 -0.000023422 16 6 -0.000008920 -0.000003902 0.000002045 17 6 0.000005366 -0.000028907 -0.000005781 18 6 0.000000532 0.000036059 0.000003664 19 6 0.000011436 -0.000018483 0.000005287 20 6 -0.000027979 -0.000004258 -0.000011779 21 6 -0.000015598 0.000009824 0.000009958 22 6 -0.000010864 0.000018441 0.000003058 23 6 -0.000008953 0.000014025 0.000027043 24 6 0.000009966 -0.000021556 -0.000018732 25 6 -0.000000059 -0.000010214 0.000008206 26 6 -0.000003832 -0.000001869 0.000007731 27 6 0.000004072 -0.000015258 -0.000000140 28 6 -0.000001390 0.000010186 0.000017193 29 6 0.000004157 0.000001856 -0.000010202 30 6 0.000001873 0.000015610 0.000010826 31 6 0.000005334 -0.000008635 -0.000023246 32 1 -0.000003883 0.000000579 0.000003901 33 1 -0.000000810 0.000002553 -0.000004254 34 1 0.000006056 0.000005311 0.000006228 35 1 0.000004033 -0.000001730 0.000003755 36 1 0.000004796 -0.000005938 -0.000005637 37 1 0.000002995 0.000003533 -0.000002502 38 1 -0.000002302 0.000005911 0.000002385 39 1 0.000001893 0.000001692 -0.000002001 40 1 0.000003357 -0.000001578 -0.000000309 41 1 0.000001428 -0.000003136 0.000002059 42 1 -0.000005669 -0.000010714 -0.000001347 43 1 -0.000008788 0.000001924 -0.000002845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043051 RMS 0.000011539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025247 RMS 0.000006636 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= -8.38D-08 DEPred=-6.96D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.64D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00273 0.00843 0.01051 0.01171 Eigenvalues --- 0.01193 0.01476 0.01554 0.01716 0.01782 Eigenvalues --- 0.01792 0.01839 0.02017 0.02059 0.02063 Eigenvalues --- 0.02067 0.02096 0.02127 0.02133 0.02153 Eigenvalues --- 0.02170 0.02171 0.02195 0.02200 0.02206 Eigenvalues --- 0.02249 0.02292 0.02303 0.02368 0.02451 Eigenvalues --- 0.02475 0.02514 0.02560 0.03652 0.04534 Eigenvalues --- 0.05508 0.06303 0.06562 0.06901 0.07440 Eigenvalues --- 0.08267 0.08462 0.09450 0.11849 0.12893 Eigenvalues --- 0.15800 0.15901 0.15969 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16011 0.16058 0.16229 Eigenvalues --- 0.16620 0.17782 0.20751 0.22032 0.22044 Eigenvalues --- 0.22508 0.22997 0.23440 0.23579 0.23764 Eigenvalues --- 0.23858 0.24029 0.24601 0.24889 0.24966 Eigenvalues --- 0.25002 0.25085 0.25310 0.25842 0.26816 Eigenvalues --- 0.27405 0.28020 0.31035 0.32660 0.34276 Eigenvalues --- 0.34452 0.34568 0.34957 0.35202 0.35319 Eigenvalues --- 0.35358 0.35387 0.35441 0.35522 0.35728 Eigenvalues --- 0.35799 0.35878 0.36254 0.36876 0.38703 Eigenvalues --- 0.39940 0.41143 0.41509 0.41774 0.42359 Eigenvalues --- 0.43293 0.44370 0.45021 0.45406 0.46252 Eigenvalues --- 0.46534 0.46649 0.46959 0.47170 0.48514 Eigenvalues --- 0.48968 0.49579 0.51469 0.52074 0.53401 Eigenvalues --- 0.53788 0.54199 0.55268 0.56773 0.59488 Eigenvalues --- 0.62248 0.67318 1.26913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.05050840D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41674 0.71861 -0.93465 -0.20070 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00197038 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 0.00001 -0.00012 0.00004 -0.00007 3.34951 R2 3.18117 0.00001 -0.00001 0.00006 0.00005 3.18122 R3 2.54853 -0.00001 0.00003 -0.00003 0.00000 2.54854 R4 2.59771 0.00002 -0.00006 -0.00002 -0.00008 2.59763 R5 1.82752 -0.00001 0.00005 -0.00003 0.00002 1.82753 R6 2.66108 -0.00000 -0.00010 0.00002 -0.00008 2.66100 R7 2.56886 0.00000 -0.00003 0.00001 -0.00002 2.56884 R8 2.49634 -0.00002 0.00003 -0.00003 0.00001 2.49634 R9 2.55574 -0.00001 -0.00001 0.00000 -0.00001 2.55573 R10 2.49612 0.00000 0.00001 -0.00000 0.00001 2.49613 R11 2.54532 0.00001 -0.00002 0.00002 -0.00000 2.54532 R12 2.72474 -0.00001 0.00002 -0.00001 0.00001 2.72475 R13 2.53750 -0.00001 0.00003 -0.00003 -0.00000 2.53749 R14 2.52738 0.00001 -0.00003 0.00005 0.00002 2.52740 R15 2.19734 0.00001 -0.00002 0.00001 -0.00001 2.19734 R16 2.04436 -0.00000 0.00001 -0.00001 0.00000 2.04436 R17 2.04140 -0.00000 0.00001 -0.00001 0.00000 2.04140 R18 2.92993 -0.00000 0.00000 -0.00001 -0.00001 2.92993 R19 2.05566 -0.00001 0.00003 -0.00003 -0.00000 2.05566 R20 2.06475 -0.00001 0.00003 -0.00002 0.00001 2.06476 R21 2.95540 0.00003 0.00002 0.00010 0.00012 2.95552 R22 2.79484 0.00001 -0.00005 0.00001 -0.00004 2.79479 R23 2.64312 -0.00001 0.00006 -0.00004 0.00002 2.64314 R24 2.63846 0.00000 -0.00002 0.00002 -0.00000 2.63846 R25 2.62174 -0.00001 0.00001 -0.00001 -0.00001 2.62173 R26 2.04759 -0.00000 0.00002 -0.00001 0.00000 2.04760 R27 2.63864 0.00002 -0.00007 0.00007 0.00000 2.63864 R28 2.61786 -0.00001 0.00002 -0.00005 -0.00003 2.61782 R29 2.06017 -0.00001 0.00002 -0.00002 -0.00000 2.06017 R30 2.58834 -0.00002 0.00009 -0.00007 0.00002 2.58836 R31 2.61015 0.00001 0.00001 0.00003 0.00003 2.61018 R32 2.05074 -0.00001 0.00002 -0.00002 0.00000 2.05074 R33 2.65745 -0.00002 0.00008 -0.00008 0.00000 2.65745 R34 2.04419 -0.00000 0.00002 -0.00001 0.00000 2.04420 R35 2.78018 0.00002 -0.00003 0.00005 0.00002 2.78019 R36 2.64893 0.00001 -0.00001 0.00001 0.00001 2.64894 R37 2.65037 0.00001 -0.00001 0.00002 0.00001 2.65038 R38 2.61953 -0.00001 -0.00001 -0.00001 -0.00001 2.61952 R39 2.04936 -0.00001 0.00001 -0.00002 -0.00001 2.04936 R40 2.64871 0.00001 -0.00002 0.00002 -0.00000 2.64871 R41 2.04912 -0.00000 0.00002 -0.00001 0.00001 2.04912 R42 2.65031 0.00001 -0.00002 0.00001 -0.00001 2.65030 R43 2.70217 -0.00001 0.00005 -0.00004 0.00001 2.70218 R44 2.61750 -0.00001 0.00002 -0.00002 -0.00000 2.61750 R45 2.04946 -0.00000 0.00001 -0.00001 0.00000 2.04946 R46 2.04867 -0.00000 0.00000 -0.00001 -0.00000 2.04866 A1 1.55400 0.00000 0.00002 0.00001 0.00002 1.55402 A2 1.90720 0.00001 -0.00002 0.00003 0.00001 1.90720 A3 1.78764 -0.00000 -0.00001 -0.00000 -0.00001 1.78763 A4 1.78566 -0.00001 -0.00003 0.00001 -0.00002 1.78564 A5 1.91556 -0.00000 0.00004 -0.00002 0.00001 1.91557 A6 2.11317 -0.00001 0.00002 -0.00001 0.00001 2.11318 A7 2.25395 0.00001 -0.00006 0.00004 -0.00002 2.25393 A8 1.95780 0.00001 -0.00001 0.00003 0.00002 1.95782 A9 2.01046 0.00001 0.00003 -0.00000 0.00002 2.01048 A10 2.15138 -0.00000 -0.00002 0.00002 -0.00001 2.15138 A11 2.12131 -0.00001 -0.00000 -0.00001 -0.00001 2.12130 A12 1.92544 0.00000 -0.00002 0.00002 -0.00000 1.92544 A13 2.21613 -0.00000 -0.00004 0.00000 -0.00004 2.21610 A14 2.14161 -0.00000 0.00006 -0.00002 0.00004 2.14165 A15 1.95790 0.00001 -0.00003 0.00004 0.00001 1.95791 A16 1.87868 0.00000 0.00000 0.00001 0.00001 1.87869 A17 1.90750 0.00000 -0.00006 0.00003 -0.00003 1.90747 A18 1.92146 -0.00000 0.00002 -0.00001 0.00000 1.92147 A19 1.88469 -0.00001 0.00005 -0.00005 -0.00000 1.88469 A20 1.91350 0.00000 0.00003 -0.00001 0.00001 1.91351 A21 1.83589 -0.00001 0.00011 -0.00006 0.00005 1.83594 A22 1.95566 -0.00000 0.00008 -0.00009 -0.00001 1.95565 A23 1.95673 0.00000 0.00010 -0.00005 0.00005 1.95678 A24 1.93364 0.00001 -0.00009 0.00008 -0.00000 1.93364 A25 1.93169 0.00001 -0.00006 0.00014 0.00008 1.93178 A26 1.85213 -0.00001 -0.00015 -0.00002 -0.00017 1.85196 A27 2.09266 -0.00002 0.00005 -0.00010 -0.00006 2.09261 A28 2.12990 0.00002 -0.00004 0.00007 0.00002 2.12993 A29 2.05940 0.00001 -0.00001 0.00004 0.00004 2.05944 A30 2.07389 -0.00000 -0.00004 0.00003 -0.00002 2.07387 A31 2.13713 -0.00001 0.00017 -0.00009 0.00008 2.13720 A32 2.07078 0.00001 -0.00013 0.00007 -0.00006 2.07071 A33 2.06370 0.00000 -0.00001 0.00001 -0.00000 2.06369 A34 2.08977 0.00000 -0.00004 0.00002 -0.00001 2.08976 A35 2.12865 -0.00000 0.00005 -0.00004 0.00001 2.12866 A36 2.07740 -0.00000 0.00003 -0.00006 -0.00003 2.07737 A37 2.06206 0.00000 0.00003 0.00002 0.00005 2.06210 A38 2.14252 0.00000 -0.00006 0.00003 -0.00002 2.14250 A39 2.07349 0.00001 -0.00006 0.00013 0.00007 2.07355 A40 2.04674 0.00001 -0.00004 0.00010 0.00007 2.04681 A41 2.08601 -0.00001 0.00001 0.00000 0.00001 2.08602 A42 2.14983 -0.00000 0.00003 -0.00010 -0.00007 2.14975 A43 2.22996 -0.00000 0.00003 -0.00001 0.00002 2.22997 A44 2.04156 -0.00000 0.00005 -0.00002 0.00002 2.04159 A45 2.01166 0.00001 -0.00007 0.00003 -0.00004 2.01162 A46 1.96697 -0.00001 0.00003 -0.00003 -0.00000 1.96697 A47 2.19069 -0.00000 0.00005 -0.00002 0.00003 2.19072 A48 2.12423 0.00001 -0.00007 0.00004 -0.00003 2.12421 A49 1.95052 -0.00000 -0.00002 -0.00001 -0.00003 1.95049 A50 2.09868 0.00000 -0.00006 0.00000 -0.00005 2.09863 A51 2.23396 0.00000 0.00007 0.00001 0.00008 2.23404 A52 1.99544 0.00000 -0.00002 0.00001 -0.00001 1.99543 A53 2.10018 0.00000 -0.00006 0.00001 -0.00005 2.10012 A54 2.18752 -0.00001 0.00008 -0.00002 0.00007 2.18758 A55 2.12225 0.00001 0.00002 0.00002 0.00004 2.12229 A56 2.08034 -0.00000 0.00000 -0.00001 -0.00000 2.08034 A57 2.08059 -0.00000 -0.00002 -0.00001 -0.00003 2.08056 A58 2.10488 0.00000 0.00001 0.00001 0.00002 2.10490 A59 2.10937 0.00000 0.00002 0.00000 0.00002 2.10939 A60 2.06892 -0.00000 -0.00003 -0.00001 -0.00004 2.06888 A61 2.08933 -0.00000 0.00002 -0.00001 0.00001 2.08933 A62 2.09893 0.00000 -0.00001 0.00000 -0.00000 2.09893 A63 2.09493 0.00000 -0.00001 0.00001 -0.00000 2.09493 A64 2.09714 0.00000 -0.00002 0.00001 -0.00002 2.09713 A65 2.09242 -0.00000 0.00002 -0.00001 0.00001 2.09243 A66 2.09362 0.00000 0.00000 0.00000 0.00001 2.09362 A67 2.08839 0.00000 0.00002 -0.00000 0.00001 2.08840 A68 2.09440 0.00000 -0.00002 0.00001 -0.00001 2.09439 A69 2.10039 -0.00000 0.00000 -0.00001 -0.00000 2.10039 A70 2.10604 0.00000 0.00000 0.00001 0.00001 2.10605 A71 2.07960 -0.00000 0.00001 -0.00001 0.00000 2.07960 A72 2.09754 0.00000 -0.00002 0.00000 -0.00001 2.09753 A73 3.14191 -0.00000 0.00003 -0.00004 -0.00001 3.14190 A74 3.14126 0.00000 -0.00018 0.00018 -0.00000 3.14125 D1 -0.00684 0.00000 0.00008 -0.00001 0.00007 -0.00677 D2 3.08053 -0.00000 0.00027 -0.00014 0.00014 3.08066 D3 0.00151 -0.00000 0.00000 -0.00001 -0.00000 0.00151 D4 3.13538 0.00000 0.00017 0.00003 0.00020 3.13558 D5 -2.88343 -0.00000 0.00063 -0.00030 0.00034 -2.88310 D6 -0.78120 0.00000 0.00064 -0.00028 0.00036 -0.78084 D7 1.29929 -0.00001 0.00058 -0.00040 0.00017 1.29946 D8 0.00210 0.00000 -0.00010 0.00011 0.00001 0.00211 D9 3.13610 0.00000 -0.00003 0.00002 -0.00001 3.13609 D10 -0.00447 0.00000 0.00006 -0.00004 0.00002 -0.00445 D11 3.13900 -0.00000 -0.00002 0.00001 -0.00001 3.13899 D12 -0.00385 0.00000 -0.00005 0.00009 0.00004 -0.00380 D13 -3.11427 0.00000 0.00008 0.00000 0.00008 -3.11419 D14 0.00107 -0.00000 0.00009 -0.00013 -0.00003 0.00103 D15 -3.13308 -0.00000 0.00002 -0.00004 -0.00001 -3.13309 D16 0.00552 -0.00000 -0.00001 -0.00003 -0.00004 0.00548 D17 -3.13786 -0.00000 0.00007 -0.00008 -0.00001 -3.13787 D18 3.11269 -0.00000 -0.00015 0.00006 -0.00008 3.11261 D19 -0.03068 0.00000 -0.00007 0.00002 -0.00005 -0.03074 D20 1.78140 0.00000 -0.00005 0.00010 0.00005 1.78145 D21 -0.33499 0.00000 -0.00005 0.00009 0.00004 -0.33495 D22 -2.41203 -0.00000 -0.00005 0.00008 0.00003 -2.41200 D23 -1.32237 0.00000 0.00011 -0.00001 0.00010 -1.32227 D24 2.84443 -0.00000 0.00010 -0.00002 0.00008 2.84451 D25 0.76738 -0.00000 0.00011 -0.00002 0.00008 0.76746 D26 0.01046 -0.00000 -0.00014 0.00002 -0.00013 0.01033 D27 -3.07926 0.00000 -0.00033 0.00014 -0.00019 -3.07944 D28 -0.00945 -0.00000 0.00015 -0.00002 0.00013 -0.00932 D29 -3.14109 0.00000 0.00004 -0.00001 0.00003 -3.14106 D30 1.14101 -0.00000 -0.00007 -0.00007 -0.00014 1.14087 D31 -0.97567 -0.00000 -0.00018 0.00002 -0.00016 -0.97583 D32 -3.02526 -0.00000 0.00009 -0.00009 -0.00000 -3.02527 D33 -3.05056 0.00000 -0.00008 -0.00005 -0.00012 -3.05069 D34 1.11594 0.00000 -0.00019 0.00005 -0.00014 1.11580 D35 -0.93365 0.00000 0.00008 -0.00007 0.00001 -0.93364 D36 -0.96201 -0.00000 -0.00001 -0.00010 -0.00011 -0.96212 D37 -3.07869 -0.00000 -0.00012 -0.00001 -0.00013 -3.07882 D38 1.15490 -0.00000 0.00015 -0.00013 0.00003 1.15493 D39 -0.04278 -0.00000 0.00005 -0.00001 0.00004 -0.04275 D40 -3.13028 -0.00000 0.00010 -0.00013 -0.00003 -3.13031 D41 2.00167 -0.00001 0.00018 -0.00009 0.00010 2.00176 D42 -1.08583 -0.00001 0.00024 -0.00021 0.00003 -1.08580 D43 -2.18379 0.00001 -0.00003 0.00012 0.00009 -2.18370 D44 1.01190 0.00001 0.00002 -0.00000 0.00002 1.01192 D45 0.11210 0.00000 -0.00068 0.00013 -0.00054 0.11156 D46 -3.02605 0.00000 -0.00044 0.00013 -0.00031 -3.02636 D47 -1.93176 0.00001 -0.00084 0.00015 -0.00070 -1.93246 D48 1.21327 0.00001 -0.00060 0.00014 -0.00046 1.21281 D49 2.25243 -0.00001 -0.00062 -0.00002 -0.00064 2.25180 D50 -0.88572 -0.00001 -0.00038 -0.00003 -0.00040 -0.88612 D51 -3.11148 0.00000 -0.00005 0.00002 -0.00003 -3.11151 D52 -0.02738 0.00000 -0.00012 0.00000 -0.00012 -0.02750 D53 -0.02183 0.00000 -0.00010 0.00013 0.00003 -0.02179 D54 3.06228 0.00000 -0.00018 0.00012 -0.00006 3.06222 D55 0.05322 -0.00000 0.00013 -0.00005 0.00009 0.05330 D56 -3.12608 -0.00000 0.00010 -0.00002 0.00008 -3.12600 D57 -3.03526 -0.00000 0.00018 -0.00016 0.00002 -3.03524 D58 0.06862 -0.00000 0.00015 -0.00014 0.00001 0.06864 D59 3.13900 0.00000 -0.00008 0.00009 0.00001 3.13900 D60 -0.05238 -0.00000 -0.00000 -0.00006 -0.00006 -0.05245 D61 0.05268 0.00000 -0.00002 0.00011 0.00009 0.05277 D62 -3.13870 0.00000 0.00006 -0.00005 0.00002 -3.13868 D63 -3.10949 -0.00000 0.00014 -0.00017 -0.00003 -3.10952 D64 0.08354 -0.00000 0.00015 -0.00008 0.00006 0.08360 D65 0.08262 -0.00000 0.00006 -0.00001 0.00004 0.08266 D66 -3.00754 -0.00000 0.00007 0.00007 0.00014 -3.00740 D67 -0.03628 0.00000 -0.00001 0.00002 0.00001 -0.03628 D68 3.05137 -0.00000 -0.00001 -0.00007 -0.00009 3.05129 D69 3.06401 0.00000 -0.00013 0.00009 -0.00004 3.06396 D70 -0.03907 0.00000 -0.00010 0.00006 -0.00004 -0.03911 D71 0.07611 0.00001 0.00025 0.00015 0.00040 0.07651 D72 -3.12429 0.00000 0.00046 0.00001 0.00047 -3.12382 D73 -3.06887 0.00001 0.00001 0.00016 0.00017 -3.06870 D74 0.01391 0.00000 0.00023 0.00002 0.00024 0.01415 D75 0.00414 0.00000 -0.00009 0.00002 -0.00007 0.00407 D76 3.13520 0.00000 0.00002 0.00001 0.00003 3.13524 D77 -3.12899 -0.00000 -0.00027 -0.00002 -0.00029 -3.12928 D78 0.00207 -0.00000 -0.00015 -0.00003 -0.00019 0.00189 D79 -3.07088 -0.00001 -0.00266 -0.00010 -0.00276 -3.07363 D80 0.07062 -0.00001 -0.00254 -0.00012 -0.00266 0.06796 D81 0.08183 -0.00001 -0.00278 -0.00009 -0.00286 0.07896 D82 -3.05986 -0.00001 -0.00266 -0.00011 -0.00277 -3.06263 D83 -3.13886 -0.00000 0.00004 -0.00002 0.00002 -3.13884 D84 0.00865 -0.00000 -0.00016 -0.00002 -0.00018 0.00847 D85 0.00283 -0.00000 -0.00008 0.00000 -0.00007 0.00275 D86 -3.13285 -0.00000 -0.00028 0.00000 -0.00027 -3.13312 D87 3.13911 0.00000 -0.00004 0.00002 -0.00003 3.13908 D88 -0.00110 0.00000 -0.00006 0.00002 -0.00004 -0.00115 D89 -0.00258 0.00000 0.00007 -0.00001 0.00007 -0.00251 D90 3.14040 0.00000 0.00006 -0.00001 0.00005 3.14045 D91 -0.00098 0.00000 0.00003 -0.00000 0.00003 -0.00095 D92 -3.14071 -0.00000 -0.00003 -0.00000 -0.00003 -3.14075 D93 3.13483 0.00000 0.00023 0.00000 0.00023 3.13505 D94 -0.00491 0.00000 0.00017 -0.00000 0.00016 -0.00474 D95 -0.00114 -0.00000 0.00001 -0.00000 0.00001 -0.00113 D96 3.14106 -0.00000 -0.00003 -0.00000 -0.00003 3.14103 D97 3.13859 0.00000 0.00008 0.00000 0.00008 3.13867 D98 -0.00239 0.00000 0.00003 0.00000 0.00004 -0.00235 D99 0.00139 0.00000 -0.00002 0.00000 -0.00001 0.00138 D100 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D101 -3.14081 0.00000 0.00003 -0.00000 0.00002 -3.14079 D102 -0.00003 0.00000 0.00004 0.00000 0.00005 0.00002 D103 0.00049 -0.00000 -0.00003 0.00000 -0.00003 0.00046 D104 3.14069 0.00000 -0.00001 0.00000 -0.00001 3.14068 D105 -3.14029 -0.00000 -0.00005 -0.00000 -0.00005 -3.14034 D106 -0.00009 -0.00000 -0.00003 -0.00000 -0.00003 -0.00012 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.012113 0.000006 NO RMS Displacement 0.001970 0.000004 NO Predicted change in Energy=-4.559358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184640 5.354317 7.720943 2 9 0 -0.341891 7.433078 1.432925 3 9 0 2.936935 10.161472 4.812536 4 8 0 2.703121 5.928838 5.036918 5 1 0 1.756596 5.739110 4.979000 6 7 0 5.192280 6.069953 1.651872 7 7 0 4.920460 8.137294 2.531346 8 7 0 4.746312 7.189457 3.480216 9 7 0 1.870483 7.727017 8.747213 10 7 0 -0.081629 9.144627 15.958750 11 6 0 5.185608 7.415332 1.457459 12 6 0 4.907817 5.967207 2.937792 13 6 0 4.398518 7.545988 4.833334 14 6 0 2.893329 7.321003 5.129447 15 6 0 2.003712 8.104260 4.109068 16 6 0 1.189390 7.404100 3.212973 17 6 0 0.436816 8.120142 2.293363 18 6 0 0.421892 9.516281 2.277513 19 6 0 1.255959 10.207200 3.141224 20 6 0 2.037369 9.496787 4.013458 21 6 0 2.540358 7.843483 6.467241 22 6 0 2.189303 7.122067 7.591593 23 6 0 1.760675 5.502470 9.343362 24 6 0 1.636460 6.849182 9.728736 25 6 0 1.270795 7.319074 11.074086 26 6 0 1.098366 6.427391 12.141837 27 6 0 0.750500 6.892498 13.400482 28 6 0 0.570585 8.266974 13.607901 29 6 0 0.743033 9.168097 12.547156 30 6 0 1.090382 8.692530 11.293464 31 6 0 0.211046 8.750850 14.904550 32 1 0 5.387982 7.877620 0.500544 33 1 0 4.811000 5.056741 3.511068 34 1 0 1.163388 6.321538 3.174913 35 1 0 -0.285916 10.015593 1.615528 36 1 0 2.551576 8.921267 6.593443 37 1 0 1.611618 4.619572 9.950353 38 1 0 1.238788 5.360900 12.004142 39 1 0 0.619302 6.197847 14.222710 40 1 0 0.603714 10.231144 12.710627 41 1 0 1.225011 9.381456 10.467304 42 1 0 4.654574 8.593784 4.974353 43 1 0 4.974743 6.930457 5.528255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088285 0.000000 3 F 5.668643 5.442114 0.000000 4 O 2.793365 4.952131 4.245022 0.000000 5 H 2.801703 4.455090 4.580197 0.967089 0.000000 6 N 6.811142 5.703779 5.640648 4.204089 4.794075 7 N 6.493195 5.421696 3.638062 4.008961 4.663940 8 N 5.283339 5.490043 3.725828 2.861314 3.645307 9 N 2.604156 7.647210 4.748219 4.206308 4.261946 10 N 9.346865 14.628627 11.592403 11.721030 11.641801 11 C 7.244641 5.527582 4.884093 4.602710 5.193178 12 C 5.538038 5.654453 4.999090 3.044420 3.761483 13 C 4.247701 5.834982 2.996234 2.351807 3.204026 14 C 3.329556 4.913602 2.858426 1.408142 1.953761 15 C 4.543189 3.621337 2.365986 2.466281 2.532151 16 C 5.051131 2.348240 3.635329 2.791873 2.492542 17 C 6.337452 1.348627 4.094368 4.179120 3.824105 18 C 7.075321 2.374117 3.628781 5.068340 4.831821 19 C 6.736969 3.628659 2.370876 4.898196 4.857149 20 C 5.561222 4.071723 1.374609 3.771069 3.889890 21 C 2.809671 5.815508 2.875482 2.395450 2.693981 22 C 1.772482 6.665798 4.185701 2.866037 2.987549 23 C 1.683430 8.409699 6.604413 4.428933 4.370774 24 C 2.562490 8.548409 6.068899 4.898771 4.879210 25 C 3.992361 9.775773 7.075469 6.358593 6.315248 26 C 4.677155 10.852029 8.428662 7.300936 7.225872 27 C 6.056395 12.029462 9.445608 8.642370 8.559433 28 C 6.763507 12.237567 9.303074 9.136539 9.069436 29 C 6.317870 11.301039 8.100886 8.410614 8.370320 30 C 5.010386 10.043299 6.897099 7.027324 7.002785 31 C 8.187534 13.547212 10.548416 10.561456 10.486937 32 H 8.292323 5.822233 5.460484 5.620047 6.149533 33 H 4.970852 6.043008 5.591442 2.744436 3.456854 34 H 4.758661 2.556543 4.535677 2.447867 1.986415 35 H 8.068905 2.589568 4.541905 6.110795 5.811464 36 H 3.758860 6.100640 2.204142 3.376444 3.655756 37 H 2.416293 9.180337 7.672437 5.200711 5.097915 38 H 4.386397 10.887750 8.811833 7.142061 7.054346 39 H 6.740534 12.885197 10.470584 9.423027 9.324701 40 H 7.154000 11.658040 8.235813 9.044510 9.015851 41 H 4.968021 9.373972 5.959489 6.602611 6.608385 42 H 4.913092 6.233267 2.331119 3.303638 4.067857 43 H 3.882881 6.729856 3.886435 2.530795 3.475264 6 7 8 9 10 6 N 0.000000 7 N 2.263020 0.000000 8 N 2.189753 1.352433 0.000000 9 N 8.007750 6.935971 6.025000 0.000000 10 N 15.554886 14.364219 13.522038 7.604382 0.000000 11 C 1.359369 1.320896 2.082198 8.014220 15.524873 12 C 1.321009 2.207857 1.346924 6.787615 14.301606 13 C 3.595892 2.433355 1.441875 4.662852 12.099680 14 C 4.352451 3.394956 2.484113 3.781441 11.377600 15 C 4.510341 3.316281 2.958746 4.655369 12.076671 16 C 4.498901 3.863040 3.573400 5.585336 12.926707 17 C 5.218162 4.489988 4.565802 6.622849 13.713539 18 C 5.918210 4.712022 5.055810 6.867089 13.695544 19 C 5.901661 4.252650 4.626473 6.160850 12.930862 20 C 5.222427 3.515266 3.598123 5.056518 12.136893 21 C 5.776320 4.608956 3.770451 2.379196 9.932600 22 C 6.738330 5.839178 4.842134 1.342784 8.902651 23 C 8.441383 7.958021 6.792380 2.305658 7.773207 24 C 8.859277 8.015380 6.987916 1.337441 6.858132 25 C 10.281850 9.325660 8.352417 2.437289 5.387174 26 C 11.266199 10.483020 9.429312 3.716000 4.831624 27 C 12.587129 11.707954 10.698896 4.858363 3.508456 28 C 13.005137 11.900769 11.007622 5.060393 2.592710 29 C 12.169696 10.900913 10.106961 4.217513 3.509928 30 C 10.801100 9.578752 8.756249 2.832696 4.831449 31 C 14.409489 13.253347 12.390399 6.458696 1.162780 32 H 2.152096 2.100039 3.124701 8.966774 16.446218 33 H 2.151414 3.234447 2.133921 6.572232 13.985472 34 H 4.314501 4.222172 3.699168 5.790154 13.150908 35 H 6.751298 5.610088 6.065264 7.794137 14.371094 36 H 6.286687 4.767270 4.184282 2.555161 9.731014 37 H 9.153662 8.852371 7.635004 3.342270 7.709996 38 H 11.104159 10.535509 9.397003 4.074940 5.630187 39 H 13.377386 12.607514 11.550614 5.821072 3.491225 40 H 12.675429 11.253278 10.564727 4.856336 3.492925 41 H 10.218468 8.842155 8.125504 2.472349 5.649724 42 H 4.206867 2.499473 2.052558 4.768325 11.974641 43 H 3.976699 3.231233 2.076951 4.542315 11.801045 11 12 13 14 15 11 C 0.000000 12 C 2.089406 0.000000 13 C 3.468878 2.518932 0.000000 14 C 4.329774 3.270211 1.550451 0.000000 15 C 4.198823 3.791136 2.563460 1.563996 0.000000 16 C 4.364827 3.995884 3.597806 2.565772 1.398689 17 C 4.873040 5.004025 4.740906 3.836202 2.398374 18 C 5.270623 5.758074 5.121312 4.365865 2.801883 19 C 5.106049 5.599553 4.452075 3.868352 2.432738 20 C 4.558179 4.674876 3.170621 2.590779 1.396211 21 C 5.681424 4.645674 2.492170 1.478941 2.432483 22 C 6.833114 5.511977 3.559260 2.568539 3.623138 23 C 8.807762 7.152049 5.610216 4.727265 5.850317 24 C 9.018371 7.589242 5.663874 4.791221 5.769816 25 C 10.383378 9.014142 6.984348 6.162090 7.047352 26 C 11.482051 9.971867 8.096695 7.293425 8.255721 27 C 12.750660 11.296341 9.334404 8.554843 9.453533 28 C 13.025244 11.745286 9.600309 8.841617 9.607714 29 C 12.074355 10.951302 8.688893 7.940903 8.597813 30 C 10.730755 9.582142 7.347898 6.567100 7.266071 31 C 14.399796 13.153389 10.973422 10.236784 10.962398 32 H 1.081828 3.133753 4.456690 5.287709 4.952382 33 H 3.149697 1.080264 2.848664 3.379867 4.186388 34 H 4.508247 3.768624 3.836106 2.794964 2.181029 35 H 6.060026 6.716597 6.196543 5.451242 3.887586 36 H 5.965258 5.257578 2.898374 2.195661 2.672036 37 H 9.629067 7.864926 6.520322 5.672887 6.813032 38 H 11.446860 9.799393 8.135047 7.337639 8.393053 39 H 13.611945 12.074516 10.210795 9.440345 10.384448 40 H 12.472223 11.498468 9.146712 8.437152 8.970532 41 H 10.036397 9.050619 6.721733 5.959988 6.531827 42 H 3.746905 3.333260 1.087808 2.178534 2.831152 43 H 4.104991 2.764567 1.092625 2.154962 3.495559 16 17 18 19 20 16 C 0.000000 17 C 1.387359 0.000000 18 C 2.434225 1.396309 0.000000 19 C 2.804809 2.397014 1.385292 0.000000 20 C 2.395660 2.723169 2.371424 1.369701 0.000000 21 C 3.550836 4.682167 4.983972 4.277760 3.001243 22 C 4.500187 5.669092 6.090604 5.494995 4.297142 23 C 6.443929 7.635921 8.235851 7.801009 6.666258 24 C 6.554615 7.638014 8.006830 7.403810 6.311493 25 C 7.861994 8.856541 9.106484 8.442263 7.428495 26 C 8.982586 10.014763 10.358752 9.763341 8.739191 27 C 10.209784 11.179159 11.432964 10.793291 9.826218 28 C 10.449019 11.316282 11.400026 10.667031 9.783518 29 C 9.509884 10.311753 10.280561 9.477045 8.637554 30 C 8.183165 9.041935 9.078151 8.293411 7.385262 31 C 11.809482 12.628967 12.651973 11.899103 11.068322 32 H 5.020923 5.271343 5.523122 5.428973 5.117507 33 H 4.326086 5.477291 6.377573 6.269158 5.259224 34 H 1.083542 2.130731 3.400225 3.886911 3.398412 35 H 3.398273 2.138817 1.090196 2.177576 3.378887 36 H 3.947775 4.858467 4.849418 3.905134 2.692945 37 H 7.302339 8.500802 9.179634 8.815460 7.695142 38 H 9.025617 10.126984 10.608574 10.101398 9.032958 39 H 11.090282 12.084612 12.399142 11.801678 10.822326 40 H 9.926763 10.630314 10.459156 9.591636 8.845077 41 H 7.519077 8.308157 8.230179 7.372534 6.505793 42 H 4.065134 5.020112 5.102896 4.184980 2.930613 43 H 4.462485 5.698478 6.162976 5.501302 4.184355 21 22 23 24 25 21 C 0.000000 22 C 1.381249 0.000000 23 C 3.789501 2.423945 0.000000 24 C 3.527466 2.224294 1.406263 0.000000 25 C 4.807267 3.606969 2.556450 1.471215 0.000000 26 C 6.023761 4.730479 3.020860 2.508088 1.401757 27 C 7.223420 5.988826 4.406002 3.777369 2.421733 28 C 7.419460 6.334590 5.219684 4.265460 2.794464 29 C 6.476909 5.552976 4.973602 3.757535 2.422263 30 C 5.110356 4.168672 3.798509 2.478811 1.402518 31 C 8.799841 7.748921 6.624209 5.695366 4.224394 32 H 6.611475 7.815714 9.848559 10.014546 11.360589 33 H 4.654106 5.271580 6.596878 7.207631 8.651615 34 H 3.879663 4.604390 6.251190 6.592026 7.962634 35 H 6.020383 7.086082 9.180208 8.918848 9.957855 36 H 1.085206 2.089178 4.458222 3.867950 4.927837 37 H 4.836138 3.487112 1.081742 2.240734 2.943849 38 H 6.206012 4.845181 2.715173 2.747835 2.168057 39 H 8.157566 6.876831 5.059083 4.653455 3.405206 40 H 6.959266 6.195559 5.919239 4.625571 3.406379 41 H 4.482856 3.782117 4.073906 2.669678 2.150279 42 H 2.694730 3.885029 6.084332 5.895490 7.090950 43 H 2.764333 3.471707 5.188874 5.366077 6.680306 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410802 1.401634 0.000000 29 C 2.793209 2.430345 1.402477 0.000000 30 C 2.418813 2.791981 2.409960 1.385121 0.000000 31 C 3.717309 2.450858 1.429931 2.452430 3.717065 32 H 12.490943 13.743547 13.970030 12.975428 11.645624 33 H 9.494867 10.847035 11.411957 10.728583 9.360964 34 H 8.967784 10.249816 10.629364 9.804006 8.458002 35 H 11.206900 12.235727 12.149415 11.012605 9.864438 36 H 6.254271 7.327725 7.318131 6.227234 4.927231 37 H 2.886908 4.220320 5.269246 5.309134 4.320257 38 H 1.084472 2.129314 3.385824 3.877549 3.409816 39 H 2.147610 1.084349 2.159086 3.412503 3.876318 40 H 3.877724 3.412332 2.159667 1.084528 2.147680 41 H 3.398029 3.876030 3.396130 2.145603 1.084105 42 H 8.289312 9.441176 9.556355 8.542677 7.255644 43 H 7.682372 8.934070 9.298579 8.495844 7.171526 31 32 33 34 35 31 C 0.000000 32 H 15.330968 0.000000 33 H 12.830333 4.165756 0.000000 34 H 12.016359 5.236491 3.875279 0.000000 35 H 13.358318 6.165001 7.359473 4.263591 0.000000 36 H 8.636065 6.801310 5.435127 4.513536 5.833399 37 H 6.600995 10.685256 7.203579 7.000299 10.108758 38 H 4.578251 12.485290 9.218760 8.881655 11.485391 39 H 2.673837 14.623946 11.559054 11.061878 13.203622 40 H 2.675585 13.323454 11.362552 10.321244 11.132794 41 H 4.595100 10.905418 8.941571 7.908593 9.002164 42 H 10.880184 4.589744 3.830973 4.537561 6.140984 43 H 10.673403 5.132813 2.758019 4.520556 7.245828 36 37 38 39 40 36 H 0.000000 37 H 5.536871 0.000000 38 H 6.608728 2.215089 0.000000 39 H 8.328050 4.661403 2.450772 0.000000 40 H 6.552090 6.334408 4.962027 4.307450 0.000000 41 H 4.120478 4.805438 4.304292 4.960376 2.477999 42 H 2.674191 7.057939 8.457959 10.370923 8.884837 43 H 3.312052 6.017121 7.639240 9.751929 9.032546 41 42 43 41 H 0.000000 42 H 6.523406 0.000000 43 H 6.667989 1.782126 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149872 0.0583551 0.0551855 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5828233809 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-105084.chk" B after Tr= 0.002720 -0.001522 0.000876 Rot= 1.000000 0.000026 -0.000007 -0.000100 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2151 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3458 2653. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721164 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003389 -0.000018843 -0.000004516 2 9 0.000001527 0.000006093 0.000011172 3 9 0.000021080 0.000021689 0.000019098 4 8 -0.000026425 -0.000011913 -0.000013281 5 1 0.000021040 0.000000433 0.000011505 6 7 -0.000005101 -0.000009232 0.000023707 7 7 0.000001454 -0.000000507 -0.000001420 8 7 -0.000015541 0.000003748 0.000017092 9 7 -0.000000491 -0.000011508 -0.000018248 10 7 0.000000684 0.000005526 0.000016963 11 6 -0.000000036 0.000005702 -0.000005591 12 6 0.000006361 -0.000011663 -0.000034482 13 6 0.000013501 -0.000010799 -0.000010515 14 6 0.000044571 0.000018765 -0.000006808 15 6 -0.000019579 0.000002833 -0.000013047 16 6 -0.000007592 0.000005256 -0.000003048 17 6 -0.000003040 -0.000034121 -0.000011165 18 6 0.000000954 0.000037750 0.000008209 19 6 0.000021776 -0.000011737 0.000014021 20 6 -0.000049078 -0.000010913 -0.000035272 21 6 -0.000019782 0.000003961 0.000021015 22 6 -0.000007571 0.000031621 0.000008015 23 6 -0.000004150 0.000019191 0.000017034 24 6 0.000008801 -0.000022465 -0.000017583 25 6 -0.000002112 -0.000011125 0.000011483 26 6 -0.000000550 -0.000004731 0.000000992 27 6 0.000002358 -0.000015198 0.000006509 28 6 -0.000002267 0.000010955 0.000020653 29 6 0.000003846 0.000007218 -0.000010988 30 6 0.000001310 0.000013751 0.000009870 31 6 0.000008192 -0.000013595 -0.000032795 32 1 -0.000003592 0.000000840 0.000003674 33 1 -0.000001468 0.000005321 -0.000001250 34 1 0.000008230 0.000006506 0.000011668 35 1 0.000003593 -0.000005382 0.000001996 36 1 0.000002763 -0.000005427 -0.000009390 37 1 0.000003274 0.000003579 -0.000002813 38 1 -0.000002527 0.000007482 0.000003302 39 1 0.000002080 0.000002600 -0.000003819 40 1 0.000003431 -0.000003106 -0.000001027 41 1 0.000001265 -0.000003202 0.000001791 42 1 -0.000004610 -0.000010116 -0.000000935 43 1 -0.000009965 0.000004760 -0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049078 RMS 0.000013930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035264 RMS 0.000007182 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.35D-08 DEPred=-4.56D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.82D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00284 0.00812 0.00982 0.01177 Eigenvalues --- 0.01202 0.01482 0.01554 0.01709 0.01783 Eigenvalues --- 0.01798 0.01852 0.02020 0.02051 0.02063 Eigenvalues --- 0.02065 0.02101 0.02127 0.02132 0.02151 Eigenvalues --- 0.02170 0.02171 0.02187 0.02200 0.02206 Eigenvalues --- 0.02252 0.02293 0.02305 0.02368 0.02458 Eigenvalues --- 0.02475 0.02512 0.02595 0.03722 0.04585 Eigenvalues --- 0.05511 0.06347 0.06552 0.06985 0.07423 Eigenvalues --- 0.08153 0.08459 0.09438 0.11938 0.12953 Eigenvalues --- 0.15810 0.15878 0.15968 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16070 0.16291 Eigenvalues --- 0.16815 0.17944 0.20150 0.22039 0.22246 Eigenvalues --- 0.22756 0.23021 0.23415 0.23585 0.23771 Eigenvalues --- 0.23842 0.24028 0.24712 0.24884 0.24971 Eigenvalues --- 0.25021 0.25080 0.25328 0.25844 0.26969 Eigenvalues --- 0.27500 0.28217 0.31141 0.32947 0.34300 Eigenvalues --- 0.34410 0.34575 0.34967 0.35193 0.35320 Eigenvalues --- 0.35359 0.35409 0.35442 0.35529 0.35743 Eigenvalues --- 0.35809 0.35883 0.36247 0.36687 0.38657 Eigenvalues --- 0.39842 0.41141 0.41624 0.41835 0.42360 Eigenvalues --- 0.43259 0.44476 0.45169 0.45417 0.46365 Eigenvalues --- 0.46599 0.46649 0.46982 0.47549 0.48618 Eigenvalues --- 0.49100 0.49587 0.51493 0.52075 0.53275 Eigenvalues --- 0.53815 0.54223 0.55349 0.56751 0.59732 Eigenvalues --- 0.65181 0.67325 1.27497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.25388983D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75460 -0.42150 -0.33311 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00216771 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34951 0.00002 -0.00010 0.00006 -0.00003 3.34947 R2 3.18122 0.00001 0.00004 0.00001 0.00006 3.18128 R3 2.54854 -0.00001 0.00001 -0.00002 -0.00001 2.54852 R4 2.59763 0.00004 -0.00009 0.00005 -0.00004 2.59760 R5 1.82753 -0.00002 0.00003 -0.00003 -0.00000 1.82753 R6 2.66100 0.00001 -0.00009 0.00003 -0.00006 2.66094 R7 2.56884 0.00001 -0.00003 0.00002 -0.00001 2.56882 R8 2.49634 -0.00002 0.00002 -0.00003 -0.00001 2.49633 R9 2.55573 -0.00000 -0.00001 0.00000 -0.00001 2.55572 R10 2.49613 -0.00000 0.00002 -0.00001 0.00001 2.49614 R11 2.54532 0.00001 -0.00001 0.00002 0.00001 2.54533 R12 2.72475 -0.00001 0.00002 -0.00002 -0.00001 2.72474 R13 2.53749 -0.00002 0.00001 -0.00003 -0.00002 2.53747 R14 2.52740 0.00001 0.00001 0.00001 0.00002 2.52742 R15 2.19734 0.00002 -0.00001 0.00001 0.00000 2.19734 R16 2.04436 -0.00000 0.00000 -0.00001 -0.00000 2.04436 R17 2.04140 -0.00001 0.00000 -0.00000 -0.00000 2.04140 R18 2.92993 -0.00001 -0.00000 -0.00004 -0.00004 2.92989 R19 2.05566 -0.00001 0.00000 -0.00001 -0.00001 2.05565 R20 2.06476 -0.00001 0.00001 -0.00002 -0.00000 2.06476 R21 2.95552 0.00001 0.00012 0.00003 0.00015 2.95567 R22 2.79479 0.00001 -0.00005 0.00003 -0.00002 2.79477 R23 2.64314 -0.00002 0.00003 -0.00002 0.00001 2.64315 R24 2.63846 0.00000 -0.00001 -0.00001 -0.00002 2.63844 R25 2.62173 -0.00001 -0.00001 -0.00001 -0.00001 2.62172 R26 2.04760 -0.00001 0.00001 -0.00001 -0.00001 2.04759 R27 2.63864 0.00003 -0.00001 0.00004 0.00003 2.63867 R28 2.61782 -0.00000 -0.00003 -0.00001 -0.00004 2.61779 R29 2.06017 -0.00001 0.00000 -0.00001 -0.00001 2.06016 R30 2.58836 -0.00003 0.00004 -0.00004 -0.00000 2.58836 R31 2.61018 0.00000 0.00003 0.00000 0.00003 2.61022 R32 2.05074 -0.00001 0.00000 -0.00001 -0.00001 2.05074 R33 2.65745 -0.00002 0.00002 -0.00004 -0.00002 2.65743 R34 2.04420 -0.00000 0.00000 -0.00001 -0.00000 2.04419 R35 2.78019 0.00002 0.00001 0.00002 0.00003 2.78023 R36 2.64894 0.00000 0.00001 -0.00000 0.00001 2.64894 R37 2.65038 0.00001 0.00001 0.00001 0.00001 2.65039 R38 2.61952 -0.00000 -0.00001 0.00000 -0.00001 2.61951 R39 2.04936 -0.00001 -0.00001 -0.00001 -0.00002 2.04934 R40 2.64871 0.00001 -0.00001 0.00001 0.00000 2.64871 R41 2.04912 -0.00000 0.00001 -0.00001 -0.00000 2.04912 R42 2.65030 0.00001 -0.00001 0.00001 -0.00000 2.65029 R43 2.70218 -0.00002 0.00002 -0.00003 -0.00001 2.70217 R44 2.61750 -0.00001 0.00000 -0.00001 -0.00001 2.61749 R45 2.04946 -0.00000 0.00001 -0.00001 -0.00000 2.04946 R46 2.04866 -0.00000 -0.00000 -0.00000 -0.00001 2.04866 A1 1.55402 -0.00000 0.00003 -0.00002 0.00001 1.55403 A2 1.90720 0.00001 0.00001 0.00002 0.00002 1.90723 A3 1.78763 0.00000 -0.00001 0.00001 -0.00000 1.78763 A4 1.78564 -0.00000 -0.00002 0.00000 -0.00002 1.78562 A5 1.91557 -0.00000 0.00001 -0.00000 0.00001 1.91558 A6 2.11318 -0.00001 0.00001 -0.00003 -0.00002 2.11316 A7 2.25393 0.00001 -0.00003 0.00003 0.00001 2.25394 A8 1.95782 0.00000 0.00002 -0.00000 0.00002 1.95784 A9 2.01048 -0.00000 0.00003 -0.00001 0.00002 2.01050 A10 2.15138 0.00000 -0.00001 0.00002 0.00001 2.15139 A11 2.12130 -0.00000 -0.00001 -0.00001 -0.00002 2.12128 A12 1.92544 0.00000 -0.00000 -0.00000 -0.00001 1.92544 A13 2.21610 0.00000 -0.00004 0.00002 -0.00002 2.21607 A14 2.14165 -0.00000 0.00005 -0.00002 0.00003 2.14167 A15 1.95791 0.00000 -0.00000 -0.00000 -0.00001 1.95790 A16 1.87869 -0.00000 0.00001 0.00000 0.00001 1.87870 A17 1.90747 0.00000 -0.00003 0.00004 0.00000 1.90748 A18 1.92147 -0.00000 0.00000 -0.00001 -0.00001 1.92146 A19 1.88469 -0.00001 0.00001 -0.00003 -0.00002 1.88468 A20 1.91351 0.00000 0.00001 0.00000 0.00002 1.91353 A21 1.83594 -0.00001 0.00008 -0.00007 0.00002 1.83596 A22 1.95565 0.00000 0.00001 -0.00001 -0.00000 1.95564 A23 1.95678 -0.00000 0.00006 -0.00002 0.00004 1.95682 A24 1.93364 0.00001 -0.00002 0.00005 0.00003 1.93366 A25 1.93178 0.00002 0.00006 0.00010 0.00015 1.93193 A26 1.85196 -0.00001 -0.00019 -0.00004 -0.00023 1.85173 A27 2.09261 -0.00001 -0.00004 -0.00001 -0.00005 2.09256 A28 2.12993 0.00001 0.00001 -0.00000 0.00001 2.12993 A29 2.05944 0.00000 0.00003 0.00001 0.00004 2.05948 A30 2.07387 0.00000 -0.00003 0.00001 -0.00001 2.07386 A31 2.13720 -0.00002 0.00011 -0.00008 0.00003 2.13723 A32 2.07071 0.00001 -0.00009 0.00007 -0.00002 2.07069 A33 2.06369 0.00000 -0.00001 0.00002 0.00001 2.06370 A34 2.08976 0.00001 -0.00002 0.00001 -0.00001 2.08975 A35 2.12866 -0.00001 0.00002 -0.00003 -0.00000 2.12866 A36 2.07737 0.00000 -0.00002 0.00000 -0.00002 2.07734 A37 2.06210 -0.00000 0.00005 -0.00003 0.00002 2.06213 A38 2.14250 0.00000 -0.00003 0.00003 -0.00001 2.14249 A39 2.07355 -0.00000 0.00005 0.00001 0.00006 2.07361 A40 2.04681 0.00000 0.00005 0.00000 0.00005 2.04686 A41 2.08602 -0.00001 0.00001 -0.00001 0.00000 2.08602 A42 2.14975 0.00001 -0.00006 0.00000 -0.00006 2.14969 A43 2.22997 -0.00001 0.00002 -0.00001 0.00001 2.22998 A44 2.04159 -0.00001 0.00004 -0.00004 -0.00000 2.04158 A45 2.01162 0.00001 -0.00005 0.00005 -0.00000 2.01162 A46 1.96697 -0.00001 0.00000 -0.00000 -0.00000 1.96696 A47 2.19072 -0.00001 0.00004 -0.00003 0.00001 2.19072 A48 2.12421 0.00001 -0.00003 0.00003 -0.00001 2.12420 A49 1.95049 0.00000 -0.00003 0.00001 -0.00002 1.95047 A50 2.09863 -0.00000 -0.00006 -0.00001 -0.00007 2.09856 A51 2.23404 -0.00000 0.00009 -0.00000 0.00009 2.23413 A52 1.99543 0.00000 -0.00002 0.00001 -0.00000 1.99543 A53 2.10012 0.00000 -0.00006 -0.00000 -0.00006 2.10006 A54 2.18758 -0.00001 0.00008 -0.00001 0.00007 2.18765 A55 2.12229 0.00001 0.00004 0.00002 0.00006 2.12235 A56 2.08034 -0.00001 -0.00000 -0.00002 -0.00002 2.08032 A57 2.08056 -0.00000 -0.00004 -0.00000 -0.00004 2.08052 A58 2.10490 0.00000 0.00002 0.00000 0.00002 2.10492 A59 2.10939 0.00000 0.00002 0.00001 0.00003 2.10941 A60 2.06888 -0.00000 -0.00004 -0.00001 -0.00005 2.06883 A61 2.08933 -0.00000 0.00001 -0.00000 0.00001 2.08934 A62 2.09893 0.00000 -0.00000 0.00000 -0.00000 2.09892 A63 2.09493 0.00000 -0.00001 0.00000 -0.00000 2.09492 A64 2.09713 0.00000 -0.00002 -0.00000 -0.00002 2.09711 A65 2.09243 -0.00000 0.00001 -0.00001 0.00001 2.09244 A66 2.09362 0.00000 0.00001 0.00001 0.00001 2.09364 A67 2.08840 -0.00000 0.00002 -0.00000 0.00001 2.08841 A68 2.09439 0.00000 -0.00001 0.00001 -0.00001 2.09439 A69 2.10039 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10605 0.00000 0.00001 0.00001 0.00002 2.10607 A71 2.07960 -0.00000 0.00001 -0.00002 -0.00001 2.07959 A72 2.09753 0.00000 -0.00002 0.00001 -0.00001 2.09752 A73 3.14190 -0.00000 -0.00000 -0.00001 -0.00001 3.14188 A74 3.14125 0.00000 -0.00004 0.00005 0.00001 3.14126 D1 -0.00677 -0.00000 0.00007 -0.00003 0.00003 -0.00673 D2 3.08066 -0.00000 0.00018 -0.00011 0.00006 3.08073 D3 0.00151 0.00000 0.00001 0.00003 0.00005 0.00156 D4 3.13558 0.00000 0.00023 0.00004 0.00026 3.13584 D5 -2.88310 -0.00000 0.00043 -0.00040 0.00003 -2.88307 D6 -0.78084 0.00000 0.00046 -0.00039 0.00007 -0.78077 D7 1.29946 -0.00001 0.00027 -0.00047 -0.00020 1.29927 D8 0.00211 0.00000 0.00000 -0.00002 -0.00002 0.00209 D9 3.13609 0.00000 -0.00000 0.00001 0.00000 3.13609 D10 -0.00445 -0.00000 0.00000 0.00002 0.00002 -0.00443 D11 3.13899 0.00000 -0.00001 0.00002 0.00001 3.13900 D12 -0.00380 0.00000 0.00001 0.00000 0.00001 -0.00380 D13 -3.11419 -0.00000 0.00008 -0.00008 0.00000 -3.11419 D14 0.00103 -0.00000 -0.00001 0.00001 0.00001 0.00104 D15 -3.13309 -0.00000 0.00000 -0.00001 -0.00001 -3.13310 D16 0.00548 0.00000 -0.00000 -0.00001 -0.00002 0.00546 D17 -3.13787 -0.00000 0.00001 -0.00002 -0.00001 -3.13788 D18 3.11261 0.00000 -0.00008 0.00007 -0.00001 3.11260 D19 -0.03074 0.00000 -0.00007 0.00007 -0.00000 -0.03074 D20 1.78145 0.00000 0.00002 0.00005 0.00007 1.78152 D21 -0.33495 0.00000 0.00001 0.00006 0.00008 -0.33487 D22 -2.41200 -0.00000 0.00001 0.00004 0.00005 -2.41195 D23 -1.32227 -0.00000 0.00011 -0.00004 0.00006 -1.32221 D24 2.84451 0.00000 0.00010 -0.00003 0.00007 2.84459 D25 0.76746 -0.00000 0.00010 -0.00006 0.00004 0.76751 D26 0.01033 0.00000 -0.00013 0.00002 -0.00011 0.01022 D27 -3.07944 0.00000 -0.00024 0.00010 -0.00014 -3.07958 D28 -0.00932 -0.00000 0.00014 0.00001 0.00015 -0.00917 D29 -3.14106 0.00000 0.00003 0.00001 0.00004 -3.14102 D30 1.14087 0.00000 -0.00004 0.00004 -0.00000 1.14087 D31 -0.97583 0.00000 -0.00009 0.00007 -0.00003 -0.97586 D32 -3.02527 0.00000 0.00011 0.00003 0.00015 -3.02512 D33 -3.05069 0.00000 -0.00004 0.00004 -0.00000 -3.05069 D34 1.11580 0.00000 -0.00009 0.00006 -0.00002 1.11577 D35 -0.93364 0.00000 0.00012 0.00002 0.00015 -0.93349 D36 -0.96212 -0.00000 -0.00001 0.00002 0.00001 -0.96211 D37 -3.07882 -0.00000 -0.00006 0.00004 -0.00002 -3.07884 D38 1.15493 -0.00000 0.00015 0.00001 0.00015 1.15509 D39 -0.04275 -0.00000 0.00005 0.00003 0.00008 -0.04266 D40 -3.13031 -0.00000 -0.00001 0.00009 0.00008 -3.13023 D41 2.00176 -0.00001 0.00015 -0.00003 0.00012 2.00188 D42 -1.08580 -0.00001 0.00009 0.00003 0.00012 -1.08568 D43 -2.18370 0.00001 0.00010 0.00009 0.00018 -2.18352 D44 1.01192 0.00001 0.00003 0.00015 0.00018 1.01210 D45 0.11156 0.00000 -0.00066 0.00017 -0.00050 0.11106 D46 -3.02636 0.00000 -0.00039 0.00016 -0.00023 -3.02658 D47 -1.93246 0.00001 -0.00085 0.00020 -0.00065 -1.93311 D48 1.21281 0.00001 -0.00057 0.00020 -0.00038 1.21243 D49 2.25180 -0.00000 -0.00074 0.00011 -0.00063 2.25117 D50 -0.88612 -0.00000 -0.00046 0.00011 -0.00036 -0.88648 D51 -3.11151 0.00000 -0.00005 0.00010 0.00006 -3.11146 D52 -0.02750 0.00000 -0.00014 0.00008 -0.00006 -0.02756 D53 -0.02179 0.00000 0.00001 0.00005 0.00006 -0.02174 D54 3.06222 0.00000 -0.00009 0.00003 -0.00006 3.06216 D55 0.05330 -0.00000 0.00008 -0.00003 0.00005 0.05335 D56 -3.12600 -0.00000 0.00011 -0.00021 -0.00010 -3.12610 D57 -3.03524 -0.00000 0.00003 0.00002 0.00005 -3.03519 D58 0.06864 -0.00000 0.00006 -0.00015 -0.00010 0.06854 D59 3.13900 0.00000 0.00000 0.00002 0.00002 3.13902 D60 -0.05245 0.00000 -0.00007 0.00005 -0.00002 -0.05247 D61 0.05277 0.00000 0.00009 0.00004 0.00013 0.05290 D62 -3.13868 0.00000 0.00002 0.00007 0.00009 -3.13859 D63 -3.10952 -0.00000 -0.00002 -0.00001 -0.00003 -3.10955 D64 0.08360 -0.00000 0.00008 -0.00005 0.00002 0.08363 D65 0.08266 -0.00000 0.00006 -0.00004 0.00001 0.08267 D66 -3.00740 -0.00000 0.00015 -0.00009 0.00006 -3.00734 D67 -0.03628 -0.00000 0.00001 -0.00006 -0.00004 -0.03632 D68 3.05129 -0.00000 -0.00008 -0.00001 -0.00010 3.05119 D69 3.06396 0.00000 -0.00004 -0.00002 -0.00006 3.06391 D70 -0.03911 0.00000 -0.00007 0.00016 0.00009 -0.03902 D71 0.07651 0.00000 0.00042 0.00011 0.00052 0.07704 D72 -3.12382 0.00000 0.00054 0.00002 0.00055 -3.12327 D73 -3.06870 0.00000 0.00014 0.00011 0.00026 -3.06844 D74 0.01415 0.00000 0.00027 0.00002 0.00029 0.01444 D75 0.00407 0.00000 -0.00009 -0.00003 -0.00013 0.00394 D76 3.13524 -0.00000 0.00003 -0.00004 -0.00001 3.13523 D77 -3.12928 -0.00000 -0.00032 -0.00003 -0.00036 -3.12964 D78 0.00189 -0.00000 -0.00020 -0.00004 -0.00024 0.00165 D79 -3.07363 -0.00000 -0.00310 -0.00008 -0.00318 -3.07681 D80 0.06796 -0.00000 -0.00299 -0.00009 -0.00308 0.06488 D81 0.07896 -0.00000 -0.00323 -0.00007 -0.00331 0.07566 D82 -3.06263 -0.00000 -0.00312 -0.00008 -0.00320 -3.06583 D83 -3.13884 -0.00000 0.00003 -0.00002 0.00001 -3.13883 D84 0.00847 -0.00000 -0.00019 -0.00003 -0.00022 0.00825 D85 0.00275 -0.00000 -0.00008 -0.00001 -0.00009 0.00266 D86 -3.13312 -0.00000 -0.00031 -0.00002 -0.00033 -3.13345 D87 3.13908 0.00000 -0.00003 0.00002 -0.00001 3.13907 D88 -0.00115 0.00000 -0.00005 0.00001 -0.00004 -0.00119 D89 -0.00251 0.00000 0.00008 0.00001 0.00009 -0.00242 D90 3.14045 0.00000 0.00006 0.00000 0.00006 3.14051 D91 -0.00095 0.00000 0.00004 -0.00000 0.00004 -0.00091 D92 -3.14075 -0.00000 -0.00004 -0.00000 -0.00004 -3.14079 D93 3.13505 0.00000 0.00026 0.00001 0.00027 3.13532 D94 -0.00474 0.00000 0.00018 0.00001 0.00019 -0.00455 D95 -0.00113 0.00000 0.00001 0.00001 0.00002 -0.00111 D96 3.14103 0.00000 -0.00003 0.00001 -0.00002 3.14100 D97 3.13867 0.00000 0.00009 0.00001 0.00010 3.13877 D98 -0.00235 0.00000 0.00004 0.00001 0.00005 -0.00230 D99 0.00138 -0.00000 -0.00002 -0.00001 -0.00003 0.00135 D100 -3.14100 0.00000 0.00001 -0.00000 0.00000 -3.14100 D101 -3.14079 -0.00000 0.00003 -0.00001 0.00002 -3.14077 D102 0.00002 0.00000 0.00005 -0.00000 0.00005 0.00007 D103 0.00046 -0.00000 -0.00003 -0.00000 -0.00003 0.00043 D104 3.14068 0.00000 -0.00001 0.00001 -0.00000 3.14068 D105 -3.14034 -0.00000 -0.00005 -0.00001 -0.00006 -3.14040 D106 -0.00012 -0.00000 -0.00003 0.00000 -0.00003 -0.00016 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.013463 0.000006 NO RMS Displacement 0.002168 0.000004 NO Predicted change in Energy=-3.983276D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186324 5.354182 7.721277 2 9 0 -0.342999 7.431694 1.434785 3 9 0 2.936724 10.161486 4.812403 4 8 0 2.704575 5.928717 5.037123 5 1 0 1.758103 5.738609 4.979621 6 7 0 5.192022 6.070838 1.650903 7 7 0 4.919920 8.138065 2.530578 8 7 0 4.746527 7.190131 3.479484 9 7 0 1.871164 7.726845 8.747259 10 7 0 -0.083247 9.145209 15.957968 11 6 0 5.184817 7.416216 1.456549 12 6 0 4.908201 5.967949 2.936945 13 6 0 4.399231 7.546508 4.832765 14 6 0 2.894290 7.320921 5.129574 15 6 0 2.003805 8.103889 4.109610 16 6 0 1.189239 7.403363 3.214014 17 6 0 0.435956 8.119074 2.294737 18 6 0 0.420559 9.515220 2.278782 19 6 0 1.254850 10.206452 3.141996 20 6 0 2.036937 9.496415 4.013930 21 6 0 2.541478 7.843354 6.467416 22 6 0 2.190436 7.121904 7.591773 23 6 0 1.761886 5.502329 9.343602 24 6 0 1.637071 6.849025 9.728792 25 6 0 1.270883 7.319028 11.073981 26 6 0 1.094650 6.427183 12.140979 27 6 0 0.746357 6.892448 13.399440 28 6 0 0.569785 8.267270 13.607460 29 6 0 0.745980 9.168553 12.547469 30 6 0 1.093729 8.692821 11.293954 31 6 0 0.209791 8.751310 14.903914 32 1 0 5.386586 7.878617 0.499562 33 1 0 4.811963 5.057417 3.510212 34 1 0 1.163633 6.320794 3.175989 35 1 0 -0.287784 10.014266 1.617177 36 1 0 2.552558 8.921138 6.593603 37 1 0 1.613219 4.619392 9.950629 38 1 0 1.232185 5.360386 12.002820 39 1 0 0.612178 6.197645 14.221059 40 1 0 0.609251 10.231866 12.711389 41 1 0 1.231234 9.381883 10.468386 42 1 0 4.654921 8.594400 4.973680 43 1 0 4.976010 6.931187 5.527410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087560 0.000000 3 F 5.668759 5.442118 0.000000 4 O 2.793449 4.952119 4.245083 0.000000 5 H 2.801399 4.455000 4.580279 0.967086 0.000000 6 N 6.811554 5.703954 5.640466 4.204055 4.794011 7 N 6.493528 5.421996 3.637860 4.008957 4.663934 8 N 5.283764 5.490211 3.725723 2.861289 3.645272 9 N 2.604130 7.646039 4.748262 4.206298 4.261568 10 N 9.346974 14.626225 11.592096 11.721034 11.641289 11 C 7.244982 5.527880 4.883870 4.602691 5.193146 12 C 5.538516 5.654567 4.998982 3.044381 3.761414 13 C 4.248146 5.835083 2.996240 2.351779 3.204000 14 C 3.329595 4.913631 2.858533 1.408108 1.953744 15 C 4.542944 3.621329 2.366002 2.466319 2.532161 16 C 5.050618 2.348236 3.635353 2.791872 2.492464 17 C 6.336856 1.348621 4.094378 4.179111 3.824040 18 C 7.074809 2.374117 3.628771 5.068351 4.831806 19 C 6.736615 3.628632 2.370861 4.898185 4.857133 20 C 5.561010 4.071751 1.374589 3.771091 3.889912 21 C 2.809676 5.815242 2.875592 2.395448 2.693912 22 C 1.772464 6.665041 4.185798 2.866055 2.987266 23 C 1.683459 8.408471 6.604526 4.429022 4.370375 24 C 2.562490 8.546973 6.068969 4.898805 4.878761 25 C 3.992402 9.774017 7.075447 6.358623 6.314771 26 C 4.677269 10.848892 8.428896 7.301034 7.224912 27 C 6.056510 12.026241 9.445715 8.642439 8.558524 28 C 6.763611 12.235415 9.302875 9.136566 9.068949 29 C 6.317922 11.300190 8.100403 8.410584 8.370259 30 C 5.010419 10.042801 6.896674 7.027306 7.002826 31 C 8.187639 13.544903 10.548145 10.561465 10.486431 32 H 8.292624 5.822587 5.460211 5.620031 6.149508 33 H 4.971430 6.043031 5.591400 2.744396 3.456768 34 H 4.758138 2.556527 4.535705 2.447865 1.986308 35 H 8.068310 2.589593 4.541871 6.110806 5.811447 36 H 3.758850 6.100500 2.204251 3.376436 3.655761 37 H 2.416274 9.179076 7.672539 5.200763 5.097506 38 H 4.386574 10.883698 8.812384 7.142259 7.053012 39 H 6.740663 12.881151 10.470834 9.423117 9.323521 40 H 7.154033 11.658025 8.235052 9.044437 9.016067 41 H 4.968016 9.374828 5.958743 6.602553 6.608902 42 H 4.913479 6.233367 2.331088 3.303595 4.067817 43 H 3.883600 6.729929 3.886484 2.530760 3.475233 6 7 8 9 10 6 N 0.000000 7 N 2.263028 0.000000 8 N 2.189747 1.352429 0.000000 9 N 8.008042 6.936219 6.025382 0.000000 10 N 15.555461 14.364569 13.522634 7.604329 0.000000 11 C 1.359363 1.320900 2.082181 8.014440 15.525241 12 C 1.321002 2.207867 1.346928 6.788008 14.302328 13 C 3.595883 2.433336 1.441870 4.663357 12.100355 14 C 4.352406 3.394949 2.484086 3.781429 11.377517 15 C 4.510351 3.316359 2.958806 4.654841 12.075750 16 C 4.499024 3.863270 3.573547 5.584484 12.925232 17 C 5.218233 4.490202 4.565915 6.621835 13.711543 18 C 5.918181 4.712135 5.055860 6.866130 13.693461 19 C 5.901524 4.252622 4.626434 6.160135 12.929265 20 C 5.222360 3.515258 3.598118 5.056013 12.135839 21 C 5.776331 4.608962 3.770501 2.379197 9.932502 22 C 6.738561 5.839380 4.842435 1.342772 8.902619 23 C 8.441959 7.958491 6.792985 2.305653 7.773347 24 C 8.859772 8.015798 6.988486 1.337451 6.858177 25 C 10.282398 9.326094 8.353030 2.437270 5.387201 26 C 11.267526 10.484255 9.430790 3.716104 4.831616 27 C 12.588373 11.709072 10.700258 4.858416 3.508453 28 C 13.005716 11.901163 11.008238 5.060356 2.592705 29 C 12.169564 10.900540 10.106774 4.217364 3.509939 30 C 10.800891 9.578322 8.755967 2.832520 4.831455 31 C 14.410062 13.253710 12.390999 6.458645 1.162780 32 H 2.152093 2.100027 3.124679 8.966924 16.446448 33 H 2.151395 3.234460 2.133940 6.572732 13.986414 34 H 4.314659 4.222407 3.699322 5.789355 13.149564 35 H 6.751299 5.610224 6.065328 7.793037 14.368556 36 H 6.286595 4.767156 4.184212 2.555165 9.730828 37 H 9.154234 8.852824 7.635578 3.342290 7.710327 38 H 11.106181 10.537469 9.399246 4.075181 5.630137 39 H 13.379084 12.609092 11.552459 5.821167 3.491218 40 H 12.674791 11.252324 10.563962 4.856119 3.492943 41 H 10.217577 8.840943 8.124396 2.472032 5.649725 42 H 4.206863 2.499442 2.052556 4.768842 11.975317 43 H 3.976704 3.231208 2.076950 4.543189 11.802310 11 12 13 14 15 11 C 0.000000 12 C 2.089394 0.000000 13 C 3.468856 2.518935 0.000000 14 C 4.329747 3.270167 1.550429 0.000000 15 C 4.198864 3.791160 2.563531 1.564075 0.000000 16 C 4.365030 3.995980 3.597901 2.565807 1.398694 17 C 4.873217 5.004072 4.740987 3.836242 2.398363 18 C 5.270677 5.758059 5.121376 4.365926 2.801866 19 C 5.105956 5.599457 4.452093 3.868400 2.432690 20 C 4.558133 4.674839 3.170656 2.590848 1.396202 21 C 5.681415 4.645723 2.492277 1.478930 2.432328 22 C 6.833295 5.512284 3.559661 2.568549 3.622787 23 C 8.808237 7.152717 5.610874 4.727330 5.849899 24 C 9.018771 7.589847 5.664547 4.791252 5.769263 25 C 10.383801 9.014813 6.985061 6.162096 7.046676 26 C 11.483236 9.973380 8.098341 7.293646 8.254744 27 C 12.751742 11.297763 9.335910 8.554993 9.452498 28 C 13.025646 11.746004 9.601011 8.841575 9.606887 29 C 12.074041 10.951261 8.688724 7.940664 8.597273 30 C 10.730390 9.582000 7.347608 6.566865 7.265665 31 C 14.400174 13.154106 10.974106 10.236712 10.961508 32 H 1.081826 3.133742 4.456659 5.287681 4.952413 33 H 3.149680 1.080262 2.848696 3.379830 4.186410 34 H 4.508474 3.768743 3.836193 2.794981 2.181047 35 H 6.060118 6.716601 6.196607 5.451297 3.887562 36 H 5.965141 5.257521 2.898337 2.195646 2.671938 37 H 9.629535 7.865576 6.520921 5.672916 6.812620 38 H 11.448737 9.801649 8.137505 7.338106 8.391959 39 H 13.613474 12.076415 10.212799 9.440598 10.383246 40 H 12.471373 11.497901 9.145918 8.436761 8.970155 41 H 10.035331 9.049731 6.720493 5.959550 6.531782 42 H 3.746882 3.333270 1.087802 2.178503 2.831190 43 H 4.104969 2.764587 1.092624 2.154931 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387353 0.000000 18 C 2.434229 1.396323 0.000000 19 C 2.804781 2.396994 1.385273 0.000000 20 C 2.395689 2.723202 2.371449 1.369701 0.000000 21 C 3.550601 4.681933 4.983783 4.277623 3.001128 22 C 4.499599 5.668434 6.090017 5.494568 4.296840 23 C 6.443113 7.634916 8.234935 7.800370 6.665867 24 C 6.553639 7.636811 8.005695 7.402992 6.310961 25 C 7.860843 8.855072 9.105045 8.441200 7.427798 26 C 8.980678 10.012235 10.356317 9.761671 8.738250 27 C 10.207845 11.176556 11.430404 10.791494 9.825175 28 C 10.447669 11.314485 11.398184 10.665631 9.782595 29 C 9.509246 10.310966 10.279689 9.476239 8.636860 30 C 8.182741 9.041447 9.077601 8.292856 7.384725 31 C 11.808050 12.627043 12.649978 11.897575 11.067312 32 H 5.021139 5.271547 5.523180 5.428859 5.117440 33 H 4.326122 5.477277 6.377529 6.269067 5.259202 34 H 1.083540 2.130711 3.400221 3.886877 3.398437 35 H 3.398279 2.138841 1.090191 2.177551 3.378894 36 H 3.947645 4.858350 4.849334 3.905083 2.692866 37 H 7.301523 8.499789 9.178716 8.814826 7.694758 38 H 9.023232 10.123794 10.605579 10.099459 9.031984 39 H 11.087912 12.081395 12.396008 11.799542 10.821151 40 H 9.926579 10.630173 10.458895 9.591180 8.844489 41 H 7.519456 8.308772 8.230710 7.372683 6.505558 42 H 4.065212 5.020193 5.102961 4.185004 2.930630 43 H 4.462554 5.698539 6.163031 5.501327 4.184396 21 22 23 24 25 21 C 0.000000 22 C 1.381267 0.000000 23 C 3.789539 2.423960 0.000000 24 C 3.527495 2.224304 1.406250 0.000000 25 C 4.807262 3.606966 2.556499 1.471234 0.000000 26 C 6.023966 4.730608 3.020906 2.508150 1.401760 27 C 7.223548 5.988908 4.406081 3.777422 2.421748 28 C 7.419401 6.334577 5.219817 4.265511 2.794498 29 C 6.476651 5.552850 4.973733 3.757551 2.422278 30 C 5.110092 4.168536 3.798624 2.478817 1.402525 31 C 8.799753 7.748892 6.624345 5.695410 4.224421 32 H 6.611441 7.815845 9.848971 10.014869 11.360919 33 H 4.654203 5.271968 6.597679 7.208366 8.652441 34 H 3.879451 4.603830 6.250380 6.591085 7.961548 35 H 6.020166 7.085417 9.179127 8.917518 9.956148 36 H 1.085203 2.089191 4.458241 3.867968 4.927802 37 H 4.836153 3.487112 1.081741 2.240769 2.944002 38 H 6.206454 4.845464 2.715174 2.747941 2.168068 39 H 8.157790 6.876960 5.059138 4.653510 3.405216 40 H 6.958858 6.195360 5.919382 4.625572 3.406390 41 H 4.482362 3.781862 4.074024 2.669657 2.150276 42 H 2.694802 3.885401 6.084963 5.896172 7.091683 43 H 2.764526 3.472375 5.189947 5.367204 6.681529 26 27 28 29 30 26 C 0.000000 27 C 1.386184 0.000000 28 C 2.410803 1.401637 0.000000 29 C 2.793191 2.430331 1.402475 0.000000 30 C 2.418794 2.791967 2.409963 1.385117 0.000000 31 C 3.717305 2.450860 1.429924 2.452432 3.717066 32 H 12.491995 13.744494 13.970311 12.975022 11.645190 33 H 9.496568 10.848656 11.412872 10.728731 9.360987 34 H 8.965887 10.247920 10.628124 9.803510 8.457704 35 H 11.203959 12.232617 12.147193 11.011593 9.863813 36 H 6.254493 7.327849 7.318000 6.226833 4.926825 37 H 2.886980 4.220490 5.269552 5.309477 4.320557 38 H 1.084462 2.129270 3.385796 3.877521 3.409806 39 H 2.147603 1.084348 2.159085 3.412492 3.876304 40 H 3.877705 3.412320 2.159662 1.084528 2.147674 41 H 3.398010 3.876013 3.396125 2.145593 1.084102 42 H 8.291112 9.442826 9.557066 8.542351 7.255181 43 H 7.684937 8.936461 9.299846 8.495892 7.171366 31 32 33 34 35 31 C 0.000000 32 H 15.331215 0.000000 33 H 12.831262 4.165738 0.000000 34 H 12.015051 5.236736 3.875325 0.000000 35 H 13.355898 6.165106 7.359440 4.263595 0.000000 36 H 8.635894 6.801169 5.435123 4.513424 5.833292 37 H 6.601317 10.685669 7.204360 6.999475 10.107666 38 H 4.578209 12.487012 9.221225 8.879191 11.481746 39 H 2.673838 14.625324 11.561166 11.059514 13.199786 40 H 2.675589 13.322516 11.362191 10.321225 11.132546 41 H 4.595093 10.904320 8.940851 7.909102 9.002845 42 H 10.880871 4.589706 3.831012 4.537628 6.141048 43 H 10.674667 5.132782 2.758082 4.520618 7.245884 36 37 38 39 40 36 H 0.000000 37 H 5.536877 0.000000 38 H 6.609233 2.214892 0.000000 39 H 8.328299 4.661495 2.450713 0.000000 40 H 6.551470 6.334795 4.961999 4.307441 0.000000 41 H 4.119724 4.805758 4.304291 4.960359 2.477983 42 H 2.674106 7.058518 8.460661 10.373149 8.883743 43 H 3.312068 6.018109 7.642943 9.755032 9.031756 41 42 43 41 H 0.000000 42 H 6.521775 0.000000 43 H 6.666521 1.782132 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149586 0.0583579 0.0551905 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5961801218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.003089 -0.001704 0.000977 Rot= 1.000000 0.000029 -0.000008 -0.000113 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2877 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2904 228. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721169 A.U. after 8 cycles NFock= 8 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 -0.000000023 -0.000021116 0.000005046 2 9 0.000002273 0.000004594 0.000009415 3 9 0.000024080 0.000019800 0.000024929 4 8 -0.000028498 -0.000025237 -0.000014821 5 1 0.000019838 0.000000194 0.000009408 6 7 -0.000001181 -0.000008475 0.000018151 7 7 0.000002545 -0.000009653 -0.000007217 8 7 -0.000014547 -0.000000434 0.000022678 9 7 0.000002383 -0.000012608 -0.000022147 10 7 0.000000458 0.000005577 0.000015964 11 6 -0.000000752 0.000016570 -0.000012447 12 6 0.000002941 -0.000008376 -0.000028507 13 6 0.000007257 -0.000012213 -0.000004172 14 6 0.000032597 0.000043070 -0.000012125 15 6 -0.000005610 -0.000016949 0.000001933 16 6 -0.000006471 0.000011469 -0.000006434 17 6 -0.000006070 -0.000028908 -0.000015027 18 6 0.000000707 0.000028494 0.000010113 19 6 0.000022912 -0.000001965 0.000020539 20 6 -0.000048862 -0.000010534 -0.000050923 21 6 -0.000018259 -0.000003717 0.000020105 22 6 -0.000003255 0.000037463 0.000009215 23 6 -0.000001288 0.000016925 0.000002770 24 6 0.000005086 -0.000018433 -0.000004999 25 6 -0.000002297 -0.000008229 0.000011281 26 6 0.000002050 -0.000006258 -0.000004954 27 6 0.000000753 -0.000009785 0.000010405 28 6 -0.000001293 0.000006907 0.000015978 29 6 0.000003133 0.000009994 -0.000008541 30 6 0.000001530 0.000009050 0.000006843 31 6 0.000007906 -0.000012826 -0.000028927 32 1 -0.000002837 -0.000000101 0.000001584 33 1 -0.000002287 0.000006555 0.000001844 34 1 0.000006674 0.000004422 0.000015252 35 1 0.000000626 -0.000006124 0.000000251 36 1 0.000000327 -0.000003145 -0.000009538 37 1 0.000003011 0.000002105 -0.000002070 38 1 -0.000002337 0.000006453 0.000003521 39 1 0.000002124 0.000002069 -0.000003924 40 1 0.000003160 -0.000003233 -0.000001221 41 1 0.000000967 -0.000002156 0.000001711 42 1 -0.000000836 -0.000007032 -0.000000722 43 1 -0.000008633 0.000005795 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050923 RMS 0.000014096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039765 RMS 0.000006784 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.31D-08 DEPred=-3.98D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.64D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00281 0.00703 0.00942 0.01176 Eigenvalues --- 0.01240 0.01490 0.01560 0.01708 0.01782 Eigenvalues --- 0.01799 0.01847 0.02013 0.02041 0.02063 Eigenvalues --- 0.02065 0.02094 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02173 0.02186 0.02200 0.02206 Eigenvalues --- 0.02264 0.02294 0.02316 0.02373 0.02444 Eigenvalues --- 0.02481 0.02510 0.02588 0.03711 0.04571 Eigenvalues --- 0.05516 0.06347 0.06561 0.07024 0.07417 Eigenvalues --- 0.08061 0.08458 0.09406 0.12173 0.13111 Eigenvalues --- 0.15797 0.15864 0.15970 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16008 0.16071 0.16321 Eigenvalues --- 0.16963 0.17799 0.20037 0.22040 0.22301 Eigenvalues --- 0.22967 0.23144 0.23538 0.23651 0.23784 Eigenvalues --- 0.23849 0.24024 0.24764 0.24879 0.24967 Eigenvalues --- 0.25007 0.25083 0.25336 0.25843 0.27118 Eigenvalues --- 0.27293 0.28103 0.31235 0.33403 0.34390 Eigenvalues --- 0.34545 0.34796 0.34989 0.35202 0.35321 Eigenvalues --- 0.35360 0.35442 0.35462 0.35531 0.35752 Eigenvalues --- 0.35826 0.36025 0.36271 0.36717 0.38598 Eigenvalues --- 0.39742 0.41183 0.41655 0.42019 0.42364 Eigenvalues --- 0.43410 0.44584 0.45277 0.45423 0.46371 Eigenvalues --- 0.46584 0.46639 0.46908 0.47738 0.48563 Eigenvalues --- 0.48953 0.49970 0.51529 0.52071 0.53041 Eigenvalues --- 0.53870 0.54194 0.55400 0.56648 0.59337 Eigenvalues --- 0.62717 0.69473 1.27453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.34778384D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.29158 -1.29158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00270166 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00002 -0.00004 0.00005 0.00000 3.34947 R2 3.18128 -0.00000 0.00007 -0.00003 0.00005 3.18132 R3 2.54852 -0.00001 -0.00001 -0.00001 -0.00002 2.54850 R4 2.59760 0.00004 -0.00005 0.00006 0.00001 2.59761 R5 1.82753 -0.00002 -0.00001 -0.00001 -0.00001 1.82752 R6 2.66094 0.00003 -0.00008 0.00006 -0.00002 2.66092 R7 2.56882 0.00001 -0.00002 0.00001 -0.00000 2.56882 R8 2.49633 -0.00001 -0.00002 -0.00001 -0.00002 2.49631 R9 2.55572 0.00001 -0.00001 0.00001 -0.00000 2.55572 R10 2.49614 -0.00000 0.00001 -0.00001 0.00000 2.49614 R11 2.54533 0.00001 0.00001 0.00000 0.00002 2.54534 R12 2.72474 -0.00000 -0.00001 -0.00000 -0.00001 2.72473 R13 2.53747 -0.00002 -0.00003 -0.00002 -0.00005 2.53743 R14 2.52742 0.00001 0.00002 0.00000 0.00003 2.52744 R15 2.19734 0.00002 0.00000 0.00000 0.00000 2.19734 R16 2.04436 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92989 -0.00001 -0.00005 -0.00001 -0.00006 2.92982 R19 2.05565 -0.00001 -0.00002 0.00000 -0.00001 2.05563 R20 2.06476 -0.00001 -0.00000 -0.00001 -0.00001 2.06475 R21 2.95567 -0.00000 0.00019 -0.00007 0.00012 2.95579 R22 2.79477 0.00001 -0.00003 0.00002 -0.00000 2.79477 R23 2.64315 -0.00002 0.00001 -0.00001 0.00000 2.64315 R24 2.63844 0.00000 -0.00002 0.00001 -0.00001 2.63843 R25 2.62172 -0.00000 -0.00002 0.00000 -0.00001 2.62170 R26 2.04759 -0.00000 -0.00001 0.00000 -0.00001 2.04759 R27 2.63867 0.00002 0.00003 0.00001 0.00004 2.63871 R28 2.61779 0.00000 -0.00005 0.00002 -0.00003 2.61776 R29 2.06016 -0.00000 -0.00001 0.00000 -0.00001 2.06016 R30 2.58836 -0.00003 -0.00000 -0.00002 -0.00002 2.58834 R31 2.61022 -0.00000 0.00005 -0.00001 0.00003 2.61025 R32 2.05074 -0.00000 -0.00001 0.00000 -0.00001 2.05073 R33 2.65743 -0.00002 -0.00003 0.00000 -0.00003 2.65740 R34 2.04419 -0.00000 -0.00000 0.00000 -0.00000 2.04419 R35 2.78023 0.00001 0.00004 0.00000 0.00005 2.78028 R36 2.64894 0.00000 0.00001 -0.00001 0.00000 2.64894 R37 2.65039 0.00001 0.00002 0.00001 0.00002 2.65041 R38 2.61951 0.00000 -0.00001 0.00000 -0.00001 2.61950 R39 2.04934 -0.00001 -0.00002 -0.00000 -0.00003 2.04931 R40 2.64871 0.00001 0.00001 0.00000 0.00001 2.64872 R41 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04912 R42 2.65029 0.00001 -0.00000 0.00001 0.00000 2.65030 R43 2.70217 -0.00002 -0.00002 -0.00001 -0.00002 2.70214 R44 2.61749 -0.00001 -0.00001 -0.00000 -0.00001 2.61748 R45 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R46 2.04866 -0.00000 -0.00001 -0.00000 -0.00001 2.04865 A1 1.55403 -0.00000 0.00001 -0.00001 0.00000 1.55403 A2 1.90723 0.00001 0.00003 0.00002 0.00005 1.90727 A3 1.78763 0.00000 -0.00000 -0.00000 -0.00001 1.78762 A4 1.78562 0.00001 -0.00003 0.00002 -0.00001 1.78561 A5 1.91558 -0.00001 0.00001 -0.00002 -0.00001 1.91557 A6 2.11316 -0.00000 -0.00002 -0.00000 -0.00002 2.11314 A7 2.25394 0.00001 0.00001 0.00002 0.00003 2.25397 A8 1.95784 0.00001 0.00002 0.00001 0.00003 1.95787 A9 2.01050 -0.00001 0.00002 -0.00001 0.00001 2.01051 A10 2.15139 0.00001 0.00001 -0.00000 0.00001 2.15140 A11 2.12128 0.00000 -0.00003 0.00001 -0.00002 2.12125 A12 1.92544 0.00000 -0.00001 0.00002 0.00001 1.92545 A13 2.21607 0.00000 -0.00003 0.00002 -0.00001 2.21607 A14 2.14167 -0.00001 0.00004 -0.00004 -0.00000 2.14167 A15 1.95790 0.00000 -0.00001 -0.00000 -0.00001 1.95789 A16 1.87870 -0.00000 0.00001 -0.00000 0.00001 1.87871 A17 1.90748 0.00001 0.00001 0.00002 0.00002 1.90750 A18 1.92146 0.00000 -0.00001 0.00002 0.00001 1.92147 A19 1.88468 -0.00001 -0.00002 -0.00002 -0.00004 1.88464 A20 1.91353 -0.00000 0.00002 -0.00001 0.00001 1.91354 A21 1.83596 -0.00001 0.00002 -0.00002 0.00000 1.83596 A22 1.95564 0.00000 -0.00000 -0.00001 -0.00001 1.95563 A23 1.95682 -0.00000 0.00006 -0.00000 0.00005 1.95688 A24 1.93366 0.00001 0.00003 0.00003 0.00007 1.93373 A25 1.93193 0.00001 0.00020 0.00001 0.00021 1.93214 A26 1.85173 -0.00001 -0.00030 -0.00001 -0.00030 1.85143 A27 2.09256 -0.00001 -0.00007 0.00004 -0.00003 2.09253 A28 2.12993 0.00000 0.00001 -0.00001 -0.00000 2.12993 A29 2.05948 0.00000 0.00006 -0.00002 0.00003 2.05951 A30 2.07386 0.00000 -0.00002 0.00000 -0.00002 2.07384 A31 2.13723 -0.00002 0.00003 -0.00005 -0.00001 2.13722 A32 2.07069 0.00002 -0.00002 0.00005 0.00003 2.07072 A33 2.06370 0.00000 0.00001 0.00000 0.00002 2.06372 A34 2.08975 0.00001 -0.00001 0.00000 -0.00001 2.08974 A35 2.12866 -0.00001 -0.00000 -0.00001 -0.00001 2.12865 A36 2.07734 0.00000 -0.00003 0.00003 0.00000 2.07735 A37 2.06213 -0.00001 0.00003 -0.00004 -0.00001 2.06212 A38 2.14249 0.00000 -0.00001 0.00001 0.00001 2.14250 A39 2.07361 -0.00001 0.00008 -0.00006 0.00002 2.07363 A40 2.04686 -0.00000 0.00007 -0.00004 0.00003 2.04689 A41 2.08602 -0.00001 0.00000 -0.00001 -0.00000 2.08602 A42 2.14969 0.00001 -0.00008 0.00006 -0.00002 2.14967 A43 2.22998 -0.00000 0.00001 0.00002 0.00003 2.23000 A44 2.04158 -0.00001 -0.00001 -0.00004 -0.00004 2.04154 A45 2.01162 0.00001 -0.00000 0.00002 0.00002 2.01163 A46 1.96696 -0.00001 -0.00000 -0.00001 -0.00001 1.96695 A47 2.19072 -0.00000 0.00001 -0.00001 0.00000 2.19073 A48 2.12420 0.00001 -0.00001 0.00002 0.00001 2.12421 A49 1.95047 0.00000 -0.00002 0.00002 -0.00001 1.95047 A50 2.09856 -0.00000 -0.00009 -0.00001 -0.00010 2.09846 A51 2.23413 -0.00000 0.00012 -0.00001 0.00011 2.23424 A52 1.99543 -0.00000 -0.00000 -0.00001 -0.00002 1.99541 A53 2.10006 0.00000 -0.00008 0.00001 -0.00007 2.09999 A54 2.18765 -0.00000 0.00009 0.00000 0.00009 2.18774 A55 2.12235 0.00001 0.00008 0.00000 0.00008 2.12243 A56 2.08032 -0.00001 -0.00003 -0.00001 -0.00004 2.08028 A57 2.08052 0.00000 -0.00005 0.00001 -0.00004 2.08047 A58 2.10492 -0.00000 0.00003 -0.00001 0.00002 2.10495 A59 2.10941 0.00000 0.00003 0.00001 0.00005 2.10946 A60 2.06883 -0.00000 -0.00006 -0.00001 -0.00007 2.06876 A61 2.08934 -0.00000 0.00001 0.00000 0.00001 2.08935 A62 2.09892 0.00000 -0.00000 -0.00001 -0.00001 2.09892 A63 2.09492 0.00000 -0.00001 0.00000 -0.00000 2.09492 A64 2.09711 0.00000 -0.00003 0.00001 -0.00002 2.09709 A65 2.09244 -0.00000 0.00001 -0.00001 -0.00000 2.09244 A66 2.09364 0.00000 0.00002 0.00000 0.00002 2.09366 A67 2.08841 -0.00000 0.00001 -0.00001 0.00000 2.08842 A68 2.09439 0.00000 -0.00001 0.00001 -0.00000 2.09439 A69 2.10038 0.00000 -0.00001 0.00000 -0.00000 2.10038 A70 2.10607 0.00000 0.00002 0.00000 0.00003 2.10609 A71 2.07959 -0.00000 -0.00001 -0.00000 -0.00001 2.07958 A72 2.09752 -0.00000 -0.00001 -0.00000 -0.00001 2.09751 A73 3.14188 -0.00000 -0.00002 0.00000 -0.00001 3.14187 A74 3.14126 0.00000 0.00001 0.00001 0.00002 3.14129 D1 -0.00673 -0.00000 0.00004 0.00007 0.00011 -0.00662 D2 3.08073 -0.00000 0.00008 0.00001 0.00009 3.08082 D3 0.00156 0.00000 0.00006 -0.00008 -0.00001 0.00154 D4 3.13584 0.00000 0.00034 0.00002 0.00035 3.13620 D5 -2.88307 -0.00000 0.00004 -0.00015 -0.00011 -2.88318 D6 -0.78077 -0.00000 0.00009 -0.00013 -0.00004 -0.78081 D7 1.29927 -0.00001 -0.00025 -0.00015 -0.00040 1.29887 D8 0.00209 0.00000 -0.00002 0.00009 0.00007 0.00217 D9 3.13609 0.00000 0.00000 0.00001 0.00001 3.13610 D10 -0.00443 -0.00000 0.00002 -0.00007 -0.00004 -0.00448 D11 3.13900 0.00000 0.00001 -0.00003 -0.00002 3.13898 D12 -0.00380 0.00000 0.00001 0.00003 0.00004 -0.00376 D13 -3.11419 -0.00000 0.00000 -0.00002 -0.00001 -3.11420 D14 0.00104 -0.00000 0.00001 -0.00008 -0.00007 0.00097 D15 -3.13310 -0.00000 -0.00001 0.00000 -0.00001 -3.13311 D16 0.00546 0.00000 -0.00002 0.00003 0.00001 0.00547 D17 -3.13788 -0.00000 -0.00001 -0.00001 -0.00002 -3.13790 D18 3.11260 0.00000 -0.00002 0.00008 0.00006 3.11266 D19 -0.03074 0.00000 -0.00000 0.00004 0.00003 -0.03071 D20 1.78152 0.00000 0.00009 0.00002 0.00011 1.78162 D21 -0.33487 0.00000 0.00010 -0.00000 0.00010 -0.33477 D22 -2.41195 -0.00000 0.00006 0.00001 0.00007 -2.41188 D23 -1.32221 -0.00000 0.00008 -0.00003 0.00005 -1.32216 D24 2.84459 -0.00000 0.00009 -0.00005 0.00004 2.84463 D25 0.76751 -0.00000 0.00006 -0.00004 0.00001 0.76752 D26 0.01022 0.00000 -0.00015 -0.00004 -0.00018 0.01004 D27 -3.07958 0.00000 -0.00018 0.00002 -0.00016 -3.07975 D28 -0.00917 -0.00000 0.00020 -0.00002 0.00017 -0.00900 D29 -3.14102 -0.00000 0.00005 -0.00001 0.00005 -3.14098 D30 1.14087 0.00000 -0.00000 0.00003 0.00003 1.14090 D31 -0.97586 0.00000 -0.00003 0.00004 0.00001 -0.97585 D32 -3.02512 0.00000 0.00019 0.00002 0.00021 -3.02491 D33 -3.05069 0.00000 -0.00000 0.00004 0.00004 -3.05065 D34 1.11577 0.00000 -0.00003 0.00005 0.00001 1.11579 D35 -0.93349 0.00000 0.00019 0.00003 0.00022 -0.93327 D36 -0.96211 -0.00000 0.00001 0.00003 0.00003 -0.96208 D37 -3.07884 -0.00000 -0.00002 0.00003 0.00001 -3.07883 D38 1.15509 -0.00000 0.00020 0.00002 0.00022 1.15530 D39 -0.04266 0.00000 0.00011 0.00018 0.00029 -0.04238 D40 -3.13023 0.00000 0.00010 0.00017 0.00027 -3.12995 D41 2.00188 -0.00000 0.00016 0.00017 0.00033 2.00221 D42 -1.08568 -0.00000 0.00015 0.00016 0.00031 -1.08536 D43 -2.18352 0.00001 0.00024 0.00019 0.00043 -2.18309 D44 1.01210 0.00001 0.00023 0.00018 0.00042 1.01252 D45 0.11106 0.00000 -0.00064 0.00027 -0.00037 0.11069 D46 -3.02658 0.00000 -0.00029 0.00021 -0.00009 -3.02667 D47 -1.93311 0.00001 -0.00084 0.00029 -0.00055 -1.93365 D48 1.21243 0.00001 -0.00049 0.00023 -0.00026 1.21217 D49 2.25117 -0.00000 -0.00081 0.00026 -0.00055 2.25062 D50 -0.88648 -0.00000 -0.00046 0.00019 -0.00027 -0.88675 D51 -3.11146 0.00000 0.00007 -0.00000 0.00007 -3.11139 D52 -0.02756 0.00000 -0.00008 0.00007 -0.00000 -0.02756 D53 -0.02174 0.00000 0.00007 0.00000 0.00008 -0.02166 D54 3.06216 0.00000 -0.00007 0.00008 0.00001 3.06217 D55 0.05335 -0.00000 0.00006 -0.00016 -0.00010 0.05325 D56 -3.12610 -0.00000 -0.00012 0.00006 -0.00007 -3.12617 D57 -3.03519 -0.00000 0.00006 -0.00017 -0.00010 -3.03530 D58 0.06854 -0.00000 -0.00012 0.00005 -0.00008 0.06847 D59 3.13902 0.00000 0.00002 0.00004 0.00006 3.13908 D60 -0.05247 -0.00000 -0.00003 -0.00004 -0.00007 -0.05254 D61 0.05290 0.00000 0.00016 -0.00003 0.00013 0.05303 D62 -3.13859 -0.00000 0.00011 -0.00011 0.00000 -3.13859 D63 -3.10955 -0.00000 -0.00003 -0.00004 -0.00008 -3.10962 D64 0.08363 -0.00000 0.00003 -0.00004 -0.00001 0.08362 D65 0.08267 0.00000 0.00001 0.00004 0.00006 0.08273 D66 -3.00734 -0.00000 0.00008 0.00004 0.00012 -3.00722 D67 -0.03632 -0.00000 -0.00006 0.00001 -0.00005 -0.03637 D68 3.05119 -0.00000 -0.00012 0.00001 -0.00012 3.05107 D69 3.06391 0.00000 -0.00007 0.00017 0.00009 3.06400 D70 -0.03902 0.00000 0.00011 -0.00005 0.00006 -0.03896 D71 0.07704 0.00000 0.00068 -0.00000 0.00068 0.07771 D72 -3.12327 -0.00000 0.00071 -0.00006 0.00066 -3.12261 D73 -3.06844 0.00000 0.00033 0.00006 0.00039 -3.06805 D74 0.01444 0.00000 0.00037 0.00001 0.00037 0.01481 D75 0.00394 0.00000 -0.00016 0.00008 -0.00009 0.00385 D76 3.13523 0.00000 -0.00001 0.00006 0.00005 3.13527 D77 -3.12964 -0.00000 -0.00046 -0.00003 -0.00049 -3.13013 D78 0.00165 -0.00000 -0.00031 -0.00004 -0.00036 0.00129 D79 -3.07681 -0.00000 -0.00411 -0.00006 -0.00417 -3.08098 D80 0.06488 -0.00000 -0.00398 -0.00006 -0.00403 0.06085 D81 0.07566 -0.00000 -0.00427 -0.00004 -0.00431 0.07135 D82 -3.06583 -0.00000 -0.00414 -0.00004 -0.00417 -3.07000 D83 -3.13883 -0.00000 0.00001 -0.00001 0.00000 -3.13883 D84 0.00825 -0.00000 -0.00029 -0.00002 -0.00031 0.00794 D85 0.00266 -0.00000 -0.00012 -0.00001 -0.00013 0.00253 D86 -3.13345 -0.00000 -0.00042 -0.00003 -0.00045 -3.13389 D87 3.13907 0.00000 -0.00002 0.00001 -0.00000 3.13907 D88 -0.00119 0.00000 -0.00005 0.00001 -0.00004 -0.00123 D89 -0.00242 0.00000 0.00011 0.00001 0.00013 -0.00229 D90 3.14051 0.00000 0.00008 0.00001 0.00009 3.14060 D91 -0.00091 0.00000 0.00005 0.00000 0.00005 -0.00086 D92 -3.14079 -0.00000 -0.00005 0.00000 -0.00005 -3.14084 D93 3.13532 0.00000 0.00035 0.00001 0.00036 3.13568 D94 -0.00455 0.00000 0.00024 0.00001 0.00026 -0.00430 D95 -0.00111 0.00000 0.00003 0.00001 0.00004 -0.00108 D96 3.14100 0.00000 -0.00003 0.00001 -0.00002 3.14099 D97 3.13877 0.00000 0.00013 0.00001 0.00014 3.13891 D98 -0.00230 0.00000 0.00007 0.00001 0.00008 -0.00222 D99 0.00135 -0.00000 -0.00003 -0.00001 -0.00004 0.00131 D100 -3.14100 -0.00000 0.00001 -0.00001 -0.00000 -3.14100 D101 -3.14077 -0.00000 0.00002 -0.00001 0.00001 -3.14075 D102 0.00007 -0.00000 0.00006 -0.00001 0.00005 0.00012 D103 0.00043 -0.00000 -0.00004 -0.00000 -0.00004 0.00039 D104 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14040 -0.00000 -0.00008 -0.00000 -0.00008 -3.14048 D106 -0.00016 -0.00000 -0.00004 0.00000 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.016858 0.000006 NO RMS Displacement 0.002702 0.000004 NO Predicted change in Energy=-3.673955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188781 5.353986 7.721792 2 9 0 -0.344656 7.430100 1.437210 3 9 0 2.936616 10.161407 4.812129 4 8 0 2.706261 5.928523 5.037293 5 1 0 1.759858 5.737929 4.980374 6 7 0 5.191867 6.071988 1.649739 7 7 0 4.919347 8.139032 2.529733 8 7 0 4.746773 7.190944 3.478630 9 7 0 1.871893 7.726604 8.747273 10 7 0 -0.085296 9.145948 15.956964 11 6 0 5.183981 7.417378 1.455505 12 6 0 4.908681 5.968872 2.935891 13 6 0 4.400027 7.547092 4.832106 14 6 0 2.895377 7.320800 5.129675 15 6 0 2.003884 8.103400 4.110211 16 6 0 1.188879 7.402475 3.215324 17 6 0 0.434776 8.117815 2.296441 18 6 0 0.418958 9.513978 2.280299 19 6 0 1.253655 10.205573 3.142806 20 6 0 2.036534 9.495919 4.014322 21 6 0 2.542664 7.843173 6.467565 22 6 0 2.191804 7.121688 7.591978 23 6 0 1.763698 5.502145 9.343973 24 6 0 1.637910 6.848816 9.728880 25 6 0 1.271029 7.318957 11.073859 26 6 0 1.090027 6.426927 12.139905 27 6 0 0.741175 6.892403 13.398128 28 6 0 0.568772 8.267646 13.606890 29 6 0 0.749649 9.169112 12.547842 30 6 0 1.097920 8.693160 11.294564 31 6 0 0.208196 8.751890 14.903092 32 1 0 5.385094 7.879961 0.498471 33 1 0 4.813094 5.058249 3.509117 34 1 0 1.163593 6.319894 3.177502 35 1 0 -0.290050 10.012709 1.619175 36 1 0 2.553406 8.920969 6.593653 37 1 0 1.615735 4.619161 9.951103 38 1 0 1.223936 5.359758 12.001177 39 1 0 0.603257 6.197425 14.218977 40 1 0 0.616141 10.232748 12.712316 41 1 0 1.239022 9.382374 10.469735 42 1 0 4.655316 8.595085 4.972948 43 1 0 4.977414 6.931988 5.526432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086927 0.000000 3 F 5.668924 5.442138 0.000000 4 O 2.793639 4.952112 4.245122 0.000000 5 H 2.801207 4.454934 4.580417 0.967080 0.000000 6 N 6.812040 5.704622 5.640054 4.204086 4.794102 7 N 6.493840 5.422723 3.637383 4.008985 4.664045 8 N 5.284143 5.490650 3.725391 2.861263 3.645292 9 N 2.604101 7.644477 4.748395 4.206330 4.261092 10 N 9.347109 14.623086 11.591827 11.721085 11.640649 11 C 7.245355 5.528682 4.883366 4.602715 5.193252 12 C 5.539025 5.654978 4.998666 3.044368 3.761427 13 C 4.248483 5.835326 2.996099 2.351746 3.203989 14 C 3.329671 4.913660 2.858598 1.408096 1.953759 15 C 4.542795 3.621313 2.366024 2.466354 2.532230 16 C 5.050185 2.348229 3.635392 2.791872 2.492415 17 C 6.336380 1.348609 4.094406 4.179103 3.824028 18 C 7.074437 2.374122 3.628765 5.068358 4.831870 19 C 6.736429 3.628623 2.370855 4.898193 4.857236 20 C 5.560947 4.071755 1.374597 3.771116 3.890025 21 C 2.809692 5.814784 2.875739 2.395480 2.693802 22 C 1.772465 6.664077 4.185952 2.866134 2.986945 23 C 1.683484 8.407085 6.604701 4.429190 4.369966 24 C 2.562494 8.545189 6.069130 4.898908 4.878242 25 C 3.992459 9.771785 7.075518 6.358720 6.314203 26 C 4.677412 10.844923 8.429266 7.301214 7.223730 27 C 6.056656 12.022135 9.445937 8.642581 8.557401 28 C 6.763743 12.232618 9.302733 9.136649 9.068347 29 C 6.317994 11.299019 8.099922 8.410595 8.370192 30 C 5.010465 10.042100 6.896268 7.027334 7.002895 31 C 8.187768 13.541889 10.547917 10.561521 10.485797 32 H 8.292969 5.823542 5.459642 5.620067 6.149641 33 H 4.972033 6.043249 5.591174 2.744348 3.456705 34 H 4.757580 2.556558 4.535729 2.447819 1.986093 35 H 8.067853 2.589588 4.541855 6.110808 5.811500 36 H 3.758859 6.100030 2.204396 3.376441 3.655698 37 H 2.416232 9.177739 7.672696 5.200885 5.097113 38 H 4.386809 10.878612 8.813144 7.142581 7.051375 39 H 6.740822 12.876008 10.471223 9.423283 9.322051 40 H 7.154079 11.657872 8.234236 9.044387 9.016341 41 H 4.968012 9.375816 5.957955 6.602523 6.609564 42 H 4.913722 6.233647 2.330913 3.303560 4.067809 43 H 3.884092 6.730103 3.886416 2.530679 3.475143 6 7 8 9 10 6 N 0.000000 7 N 2.263035 0.000000 8 N 2.189752 1.352427 0.000000 9 N 8.008431 6.936489 6.025817 0.000000 10 N 15.556168 14.364918 13.523304 7.604260 0.000000 11 C 1.359361 1.320902 2.082176 8.014700 15.525641 12 C 1.320990 2.207866 1.346937 6.788510 14.303215 13 C 3.595887 2.433312 1.441864 4.663927 12.101112 14 C 4.352396 3.394946 2.484045 3.781430 11.377423 15 C 4.510409 3.316490 2.958870 4.654217 12.074648 16 C 4.499463 3.863799 3.573889 5.583371 12.923336 17 C 5.218577 4.490685 4.566177 6.620542 13.709026 18 C 5.918240 4.712345 5.055934 6.864946 13.690905 19 C 5.901295 4.252499 4.626299 6.159347 12.927422 20 C 5.222134 3.515076 3.597954 5.055532 12.134716 21 C 5.776402 4.608977 3.770574 2.379200 9.932376 22 C 6.738877 5.839590 4.842758 1.342748 8.902572 23 C 8.442648 7.958968 6.793603 2.305640 7.773527 24 C 8.860395 8.016246 6.989114 1.337465 6.858227 25 C 10.283090 9.326566 8.353723 2.437256 5.387228 26 C 11.269191 10.485724 9.432561 3.716238 4.831604 27 C 12.589933 11.710390 10.701888 4.858485 3.508441 28 C 13.006436 11.901574 11.008934 5.060309 2.592695 29 C 12.169394 10.899998 10.106472 4.217178 3.509954 30 C 10.800629 9.577715 8.755547 2.832306 4.831458 31 C 14.410768 13.254077 12.391674 6.458577 1.162783 32 H 2.152096 2.100015 3.124667 8.967097 16.446668 33 H 2.151377 3.234456 2.133944 6.573360 13.987580 34 H 4.315380 4.223098 3.699808 5.788167 13.147660 35 H 6.751416 5.610490 6.065436 7.791666 14.365423 36 H 6.286530 4.767028 4.184163 2.555200 9.730619 37 H 9.154893 8.853253 7.636123 3.342308 7.710750 38 H 11.108736 10.539861 9.401991 4.075500 5.630060 39 H 13.381212 12.610983 11.554690 5.821286 3.491202 40 H 12.673981 11.251054 10.562938 4.855846 3.492977 41 H 10.216456 8.839362 8.122945 2.471635 5.649725 42 H 4.206855 2.499399 2.052551 4.769406 11.976037 43 H 3.976725 3.231182 2.076957 4.544171 11.803755 11 12 13 14 15 11 C 0.000000 12 C 2.089378 0.000000 13 C 3.468839 2.518956 0.000000 14 C 4.329730 3.270137 1.550396 0.000000 15 C 4.198941 3.791185 2.563613 1.564138 0.000000 16 C 4.365550 3.996277 3.598107 2.565842 1.398696 17 C 4.873677 5.004266 4.741153 3.836274 2.398347 18 C 5.270812 5.758055 5.121452 4.365962 2.801839 19 C 5.105730 5.599256 4.452068 3.868438 2.432662 20 C 4.557883 4.674645 3.170614 2.590900 1.396198 21 C 5.681426 4.645833 2.492426 1.478928 2.432102 22 C 6.833510 5.512673 3.560072 2.568579 3.622399 23 C 8.808767 7.153480 5.611505 4.727422 5.849486 24 C 9.019236 7.590583 5.665269 4.791313 5.768653 25 C 10.384296 9.015640 6.985854 6.162129 7.045908 26 C 11.484679 9.975260 8.100296 7.293944 8.253586 27 C 12.753054 11.299533 9.337696 8.555199 9.451262 28 C 13.026099 11.746889 9.601799 8.841538 9.605906 29 C 12.073600 10.951196 8.688429 7.940379 8.596655 30 C 10.729892 9.581809 7.347159 6.566588 7.265226 31 C 14.400589 13.154986 10.974869 10.236633 10.960444 32 H 1.081824 3.133726 4.456630 5.287665 4.952491 33 H 3.149662 1.080259 2.848730 3.379791 4.186397 34 H 4.509241 3.769254 3.836435 2.794972 2.181038 35 H 6.060325 6.716633 6.196694 5.451323 3.887525 36 H 5.965004 5.257511 2.898378 2.195613 2.671681 37 H 9.630035 7.866284 6.521441 5.672963 6.812239 38 H 11.451067 9.804478 8.140489 7.338729 8.390663 39 H 13.615342 12.078781 10.215205 9.440932 10.381794 40 H 12.470255 11.497175 9.144848 8.436279 8.969736 41 H 10.033955 9.048602 6.718860 5.959014 6.531794 42 H 3.746850 3.333285 1.087795 2.178474 2.831283 43 H 4.104963 2.764638 1.092620 2.154871 3.495679 16 17 18 19 20 16 C 0.000000 17 C 1.387345 0.000000 18 C 2.434234 1.396346 0.000000 19 C 2.804784 2.397004 1.385259 0.000000 20 C 2.395710 2.723218 2.371438 1.369690 0.000000 21 C 3.550214 4.681548 4.983465 4.277441 3.001023 22 C 4.498867 5.667639 6.089333 5.494143 4.296592 23 C 6.442206 7.633837 8.233992 7.799798 6.665572 24 C 6.552448 7.635380 8.004392 7.402151 6.310485 25 C 7.859408 8.853279 9.103342 8.440051 7.427127 26 C 8.978286 10.009107 10.353359 9.759750 8.737258 27 C 10.205397 11.173315 11.427275 10.789410 9.824056 28 C 10.445942 11.312235 11.395941 10.664037 9.781633 29 C 9.508408 10.309975 10.278655 9.475388 8.636194 30 C 8.182192 9.040851 9.076988 8.292334 7.384263 31 C 11.806210 12.624620 12.647534 11.895819 11.066242 32 H 5.021703 5.272089 5.523353 5.428606 5.117166 33 H 4.326274 5.477334 6.377456 6.268870 5.259033 34 H 1.083537 2.130718 3.400239 3.886877 3.398445 35 H 3.398270 2.138852 1.090187 2.177538 3.378875 36 H 3.947261 4.857950 4.848975 3.904857 2.692707 37 H 7.300669 8.498770 9.177840 8.814307 7.694492 38 H 9.020262 10.119858 10.601934 10.097204 9.030946 39 H 11.084921 12.077381 12.392156 11.797026 10.819858 40 H 9.926295 10.629971 10.458609 9.590760 8.843954 41 H 7.519907 8.309552 8.231446 7.373043 6.505480 42 H 4.065433 5.020401 5.103083 4.185020 2.930611 43 H 4.462687 5.698647 6.163082 5.501310 4.184375 21 22 23 24 25 21 C 0.000000 22 C 1.381285 0.000000 23 C 3.789581 2.423980 0.000000 24 C 3.527535 2.224321 1.406236 0.000000 25 C 4.807266 3.606970 2.556567 1.471259 0.000000 26 C 6.024230 4.730776 3.020975 2.508228 1.401760 27 C 7.223714 5.989013 4.406194 3.777488 2.421760 28 C 7.419326 6.334557 5.219991 4.265571 2.794535 29 C 6.476326 5.552688 4.973904 3.757570 2.422301 30 C 5.109764 4.168363 3.798768 2.478822 1.402538 31 C 8.799638 7.748848 6.624518 5.695459 4.224446 32 H 6.611417 7.816004 9.849438 10.015243 11.361297 33 H 4.654360 5.272447 6.598591 7.209256 8.653459 34 H 3.879012 4.603010 6.249337 6.589787 7.960033 35 H 6.019804 7.084630 9.177994 8.915972 9.954110 36 H 1.085200 2.089216 4.458280 3.868022 4.927796 37 H 4.836165 3.487114 1.081739 2.240811 2.944198 38 H 6.207033 4.845843 2.715207 2.748090 2.168086 39 H 8.158074 6.877125 5.059219 4.653578 3.405220 40 H 6.958339 6.195100 5.919563 4.625570 3.406406 41 H 4.481740 3.781531 4.074163 2.669624 2.150274 42 H 2.694911 3.885757 6.085523 5.896871 7.092462 43 H 2.764777 3.473052 5.190957 5.368405 6.682887 26 27 28 29 30 26 C 0.000000 27 C 1.386179 0.000000 28 C 2.410808 1.401641 0.000000 29 C 2.793179 2.430322 1.402476 0.000000 30 C 2.418775 2.791948 2.409961 1.385110 0.000000 31 C 3.717295 2.450852 1.429912 2.452437 3.717060 32 H 12.493274 13.745633 13.970608 12.974460 11.644603 33 H 9.498685 10.850677 11.414005 10.728902 9.360998 34 H 8.963344 10.245361 10.626368 9.802687 8.457151 35 H 11.200366 12.228797 12.144469 11.010377 9.863104 36 H 6.254808 7.328038 7.317861 6.226354 4.926347 37 H 2.887082 4.220719 5.269948 5.309917 4.320936 38 H 1.084448 2.129210 3.385759 3.877496 3.409802 39 H 2.147593 1.084347 2.159086 3.412484 3.876284 40 H 3.877692 3.412313 2.159661 1.084527 2.147665 41 H 3.397989 3.875989 3.396115 2.145576 1.084098 42 H 8.293218 9.444750 9.557825 8.541825 7.254482 43 H 7.687970 8.939289 9.301285 8.495818 7.171021 31 32 33 34 35 31 C 0.000000 32 H 15.331459 0.000000 33 H 12.832410 4.165720 0.000000 34 H 12.013195 5.237564 3.875638 0.000000 35 H 13.352916 6.165375 7.359391 4.263607 0.000000 36 H 8.635703 6.800985 5.435178 4.513010 5.832887 37 H 6.601728 10.686119 7.205213 6.998472 10.106602 38 H 4.578144 12.489151 9.224318 8.875964 11.477285 39 H 2.673832 14.627001 11.563804 11.056363 13.195052 40 H 2.675605 13.321281 11.361722 10.320989 11.132267 41 H 4.595081 10.902902 8.939925 7.909560 9.003766 42 H 10.881601 4.589654 3.831045 4.537868 6.141180 43 H 10.676106 5.132762 2.758162 4.520770 7.245942 36 37 38 39 40 36 H 0.000000 37 H 5.536899 0.000000 38 H 6.609919 2.214676 0.000000 39 H 8.328645 4.661628 2.450626 0.000000 40 H 6.550709 6.335286 4.961972 4.307439 0.000000 41 H 4.118800 4.806151 4.304298 4.960334 2.477960 42 H 2.674119 7.058969 8.463906 10.375789 8.882268 43 H 3.312223 6.018950 7.647406 9.758748 9.030650 41 42 43 41 H 0.000000 42 H 6.519629 0.000000 43 H 6.664549 1.782129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149096 0.0583615 0.0551965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6066081589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.003951 -0.002157 0.001231 Rot= 1.000000 0.000037 -0.000010 -0.000143 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2167 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3204 1146. Error on total polarization charges = 0.01005 SCF Done: E(RAPF) = -1753.54721174 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011505 -0.000016347 0.000007158 2 9 0.000001991 0.000001419 0.000003680 3 9 0.000021299 0.000011323 0.000018251 4 8 -0.000019297 -0.000027702 -0.000010889 5 1 0.000015657 0.000002215 0.000009119 6 7 -0.000009035 -0.000004432 0.000008169 7 7 -0.000004235 -0.000014024 -0.000013917 8 7 -0.000008706 -0.000005557 0.000017354 9 7 0.000002851 -0.000010331 -0.000019766 10 7 0.000000704 0.000004211 0.000011485 11 6 0.000010069 0.000024293 -0.000013212 12 6 0.000003829 -0.000006144 -0.000010803 13 6 0.000000489 -0.000013761 0.000003772 14 6 0.000008254 0.000052371 -0.000015417 15 6 0.000009897 -0.000029564 0.000011888 16 6 -0.000001554 0.000015172 -0.000008938 17 6 -0.000010274 -0.000015134 -0.000010348 18 6 0.000001206 0.000012476 0.000006704 19 6 0.000018904 0.000005969 0.000018079 20 6 -0.000041988 -0.000005896 -0.000039503 21 6 -0.000009601 -0.000010562 0.000012539 22 6 0.000005720 0.000031546 0.000010832 23 6 0.000009578 0.000010398 -0.000007860 24 6 -0.000003932 -0.000009931 0.000006687 25 6 -0.000002343 -0.000002458 0.000006505 26 6 0.000004082 -0.000006573 -0.000008991 27 6 -0.000000850 -0.000001779 0.000012474 28 6 0.000000412 0.000000850 0.000007786 29 6 0.000001961 0.000009669 -0.000003070 30 6 0.000002686 0.000001459 0.000001794 31 6 0.000006397 -0.000008573 -0.000018297 32 1 -0.000002022 -0.000000811 -0.000000981 33 1 -0.000002593 0.000005391 0.000003838 34 1 0.000002871 0.000002913 0.000013140 35 1 -0.000001645 -0.000005173 -0.000000671 36 1 -0.000002681 -0.000000536 -0.000007262 37 1 0.000002604 0.000000443 -0.000001119 38 1 -0.000001439 0.000004567 0.000002608 39 1 0.000001961 0.000001428 -0.000003001 40 1 0.000002679 -0.000002882 -0.000000967 41 1 0.000000889 -0.000000808 0.000001100 42 1 0.000001699 -0.000004092 -0.000001143 43 1 -0.000004991 0.000004956 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052371 RMS 0.000011957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030036 RMS 0.000005567 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= -5.03D-08 DEPred=-3.67D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.62D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00281 0.00612 0.00932 0.01179 Eigenvalues --- 0.01219 0.01486 0.01559 0.01704 0.01783 Eigenvalues --- 0.01803 0.01847 0.02006 0.02048 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02160 0.02169 Eigenvalues --- 0.02171 0.02188 0.02199 0.02206 0.02262 Eigenvalues --- 0.02284 0.02302 0.02351 0.02434 0.02483 Eigenvalues --- 0.02492 0.02516 0.02618 0.03714 0.04596 Eigenvalues --- 0.05519 0.06396 0.06561 0.07052 0.07485 Eigenvalues --- 0.07995 0.08457 0.09409 0.12177 0.13114 Eigenvalues --- 0.15747 0.15855 0.15967 0.16000 0.16002 Eigenvalues --- 0.16004 0.16006 0.16009 0.16071 0.16333 Eigenvalues --- 0.16649 0.17643 0.20036 0.22040 0.22280 Eigenvalues --- 0.22959 0.23097 0.23596 0.23793 0.23813 Eigenvalues --- 0.23920 0.24061 0.24501 0.24919 0.24949 Eigenvalues --- 0.25032 0.25085 0.25463 0.25840 0.26566 Eigenvalues --- 0.27331 0.28076 0.31253 0.33181 0.34378 Eigenvalues --- 0.34517 0.34939 0.35042 0.35195 0.35321 Eigenvalues --- 0.35362 0.35442 0.35513 0.35557 0.35722 Eigenvalues --- 0.35806 0.35956 0.36456 0.36624 0.38702 Eigenvalues --- 0.39761 0.41172 0.41668 0.42011 0.42361 Eigenvalues --- 0.43669 0.44718 0.45163 0.45483 0.46205 Eigenvalues --- 0.46474 0.46688 0.46849 0.47130 0.48383 Eigenvalues --- 0.48929 0.49827 0.51571 0.52089 0.52611 Eigenvalues --- 0.53887 0.54088 0.55442 0.56026 0.57545 Eigenvalues --- 0.60721 0.68054 1.26886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.11816651D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85292 -0.85292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00215776 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00001 0.00000 0.00003 0.00003 3.34950 R2 3.18132 -0.00001 0.00004 -0.00002 0.00001 3.18134 R3 2.54850 -0.00000 -0.00002 -0.00000 -0.00002 2.54848 R4 2.59761 0.00003 0.00001 0.00004 0.00006 2.59767 R5 1.82752 -0.00002 -0.00001 -0.00001 -0.00002 1.82749 R6 2.66092 0.00003 -0.00002 0.00004 0.00002 2.66093 R7 2.56882 0.00001 -0.00000 0.00001 0.00001 2.56883 R8 2.49631 0.00000 -0.00002 0.00000 -0.00002 2.49629 R9 2.55572 0.00001 -0.00000 0.00001 0.00001 2.55572 R10 2.49614 -0.00001 0.00000 -0.00001 -0.00001 2.49614 R11 2.54534 -0.00000 0.00001 -0.00000 0.00001 2.54535 R12 2.72473 0.00000 -0.00001 0.00000 -0.00000 2.72472 R13 2.53743 -0.00001 -0.00004 -0.00001 -0.00005 2.53738 R14 2.52744 0.00001 0.00002 0.00000 0.00003 2.52747 R15 2.19734 0.00001 0.00000 0.00000 0.00001 2.19735 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92982 -0.00001 -0.00005 -0.00001 -0.00006 2.92976 R19 2.05563 -0.00000 -0.00001 -0.00000 -0.00001 2.05562 R20 2.06475 -0.00000 -0.00001 -0.00000 -0.00001 2.06474 R21 2.95579 -0.00002 0.00010 -0.00006 0.00004 2.95583 R22 2.79477 0.00001 -0.00000 0.00001 0.00001 2.79478 R23 2.64315 -0.00001 0.00000 -0.00001 -0.00000 2.64315 R24 2.63843 0.00000 -0.00001 0.00001 0.00000 2.63844 R25 2.62170 -0.00000 -0.00001 0.00000 -0.00001 2.62169 R26 2.04759 -0.00000 -0.00000 -0.00000 -0.00001 2.04758 R27 2.63871 0.00001 0.00004 0.00000 0.00004 2.63875 R28 2.61776 0.00001 -0.00002 0.00002 -0.00000 2.61776 R29 2.06016 -0.00000 -0.00001 0.00000 -0.00000 2.06015 R30 2.58834 -0.00002 -0.00002 -0.00001 -0.00003 2.58831 R31 2.61025 -0.00000 0.00003 -0.00001 0.00002 2.61027 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65740 -0.00001 -0.00002 0.00001 -0.00002 2.65738 R34 2.04419 -0.00000 -0.00000 0.00000 -0.00000 2.04419 R35 2.78028 0.00000 0.00004 -0.00000 0.00004 2.78032 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65041 0.00000 0.00002 0.00000 0.00002 2.65043 R38 2.61950 0.00001 -0.00001 0.00001 -0.00000 2.61950 R39 2.04931 -0.00001 -0.00002 -0.00001 -0.00003 2.04928 R40 2.64872 0.00000 0.00001 -0.00000 0.00000 2.64872 R41 2.04912 -0.00000 -0.00000 -0.00000 -0.00001 2.04911 R42 2.65030 0.00001 0.00000 0.00001 0.00001 2.65030 R43 2.70214 -0.00001 -0.00002 -0.00001 -0.00003 2.70212 R44 2.61748 -0.00000 -0.00001 -0.00000 -0.00001 2.61747 R45 2.04946 -0.00000 -0.00000 -0.00000 -0.00001 2.04945 R46 2.04865 -0.00000 -0.00001 -0.00000 -0.00001 2.04864 A1 1.55403 -0.00000 0.00000 -0.00001 -0.00000 1.55402 A2 1.90727 0.00000 0.00004 -0.00001 0.00003 1.90730 A3 1.78762 0.00001 -0.00001 0.00002 0.00001 1.78763 A4 1.78561 0.00001 -0.00000 0.00002 0.00001 1.78563 A5 1.91557 -0.00001 -0.00001 -0.00001 -0.00001 1.91556 A6 2.11314 0.00000 -0.00002 0.00000 -0.00002 2.11312 A7 2.25397 0.00001 0.00003 0.00001 0.00003 2.25400 A8 1.95787 0.00000 0.00003 0.00001 0.00004 1.95791 A9 2.01051 -0.00001 0.00001 -0.00002 -0.00002 2.01049 A10 2.15140 0.00001 0.00001 0.00001 0.00002 2.15141 A11 2.12125 0.00001 -0.00002 0.00002 -0.00000 2.12125 A12 1.92545 0.00000 0.00001 -0.00000 0.00000 1.92545 A13 2.21607 0.00001 -0.00001 0.00003 0.00002 2.21608 A14 2.14167 -0.00001 -0.00000 -0.00002 -0.00002 2.14165 A15 1.95789 0.00000 -0.00001 0.00000 -0.00001 1.95789 A16 1.87871 -0.00000 0.00001 -0.00001 -0.00001 1.87870 A17 1.90750 0.00000 0.00002 0.00002 0.00004 1.90754 A18 1.92147 0.00000 0.00001 0.00001 0.00001 1.92148 A19 1.88464 -0.00000 -0.00003 -0.00001 -0.00004 1.88460 A20 1.91354 -0.00000 0.00001 -0.00001 -0.00000 1.91353 A21 1.83596 -0.00000 0.00000 -0.00004 -0.00004 1.83592 A22 1.95563 0.00000 -0.00001 0.00003 0.00002 1.95565 A23 1.95688 -0.00000 0.00005 -0.00005 -0.00000 1.95687 A24 1.93373 0.00000 0.00006 0.00003 0.00009 1.93382 A25 1.93214 0.00000 0.00018 -0.00000 0.00018 1.93231 A26 1.85143 -0.00000 -0.00026 0.00003 -0.00022 1.85120 A27 2.09253 0.00000 -0.00003 0.00004 0.00001 2.09254 A28 2.12993 -0.00000 -0.00000 -0.00001 -0.00001 2.12992 A29 2.05951 -0.00000 0.00003 -0.00003 0.00000 2.05951 A30 2.07384 0.00000 -0.00001 0.00001 -0.00000 2.07384 A31 2.13722 -0.00001 -0.00001 -0.00003 -0.00004 2.13717 A32 2.07072 0.00001 0.00002 0.00002 0.00005 2.07077 A33 2.06372 0.00000 0.00001 0.00000 0.00001 2.06373 A34 2.08974 0.00001 -0.00001 0.00001 0.00000 2.08974 A35 2.12865 -0.00001 -0.00001 -0.00001 -0.00002 2.12863 A36 2.07735 0.00000 0.00000 0.00002 0.00003 2.07737 A37 2.06212 -0.00001 -0.00001 -0.00003 -0.00004 2.06208 A38 2.14250 0.00000 0.00000 0.00001 0.00001 2.14251 A39 2.07363 -0.00001 0.00001 -0.00005 -0.00004 2.07359 A40 2.04689 -0.00001 0.00002 -0.00004 -0.00002 2.04687 A41 2.08602 -0.00000 -0.00000 -0.00001 -0.00002 2.08600 A42 2.14967 0.00001 -0.00002 0.00005 0.00003 2.14970 A43 2.23000 -0.00000 0.00002 -0.00002 0.00000 2.23001 A44 2.04154 -0.00001 -0.00004 -0.00001 -0.00005 2.04149 A45 2.01163 0.00001 0.00001 0.00003 0.00004 2.01168 A46 1.96695 -0.00000 -0.00001 -0.00001 -0.00002 1.96693 A47 2.19073 -0.00001 0.00000 -0.00002 -0.00002 2.19070 A48 2.12421 0.00001 0.00001 0.00003 0.00004 2.12426 A49 1.95047 0.00001 -0.00000 0.00002 0.00001 1.95048 A50 2.09846 -0.00000 -0.00008 -0.00001 -0.00009 2.09837 A51 2.23424 -0.00000 0.00009 -0.00001 0.00008 2.23432 A52 1.99541 -0.00000 -0.00001 -0.00001 -0.00003 1.99539 A53 2.09999 0.00000 -0.00006 0.00001 -0.00005 2.09994 A54 2.18774 0.00000 0.00007 0.00000 0.00008 2.18781 A55 2.12243 0.00000 0.00007 -0.00000 0.00007 2.12250 A56 2.08028 -0.00000 -0.00003 -0.00000 -0.00004 2.08025 A57 2.08047 0.00000 -0.00004 0.00001 -0.00003 2.08044 A58 2.10495 -0.00000 0.00002 -0.00000 0.00002 2.10496 A59 2.10946 0.00000 0.00004 0.00001 0.00005 2.10951 A60 2.06876 -0.00000 -0.00006 -0.00000 -0.00006 2.06870 A61 2.08935 -0.00000 0.00001 -0.00000 0.00000 2.08935 A62 2.09892 -0.00000 -0.00001 -0.00000 -0.00001 2.09891 A63 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A64 2.09709 0.00000 -0.00002 0.00001 -0.00001 2.09708 A65 2.09244 -0.00000 -0.00000 -0.00001 -0.00001 2.09243 A66 2.09366 0.00000 0.00002 0.00000 0.00002 2.09368 A67 2.08842 -0.00000 0.00000 -0.00001 -0.00000 2.08842 A68 2.09439 0.00000 -0.00000 0.00000 0.00000 2.09439 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10609 0.00000 0.00002 0.00000 0.00002 2.10612 A71 2.07958 -0.00000 -0.00001 0.00000 -0.00001 2.07957 A72 2.09751 -0.00000 -0.00001 -0.00000 -0.00001 2.09750 A73 3.14187 0.00000 -0.00001 -0.00000 -0.00001 3.14186 A74 3.14129 0.00000 0.00002 0.00001 0.00003 3.14132 D1 -0.00662 -0.00000 0.00009 -0.00031 -0.00022 -0.00684 D2 3.08082 -0.00000 0.00008 -0.00021 -0.00013 3.08069 D3 0.00154 0.00000 -0.00001 0.00032 0.00031 0.00185 D4 3.13620 0.00000 0.00030 0.00012 0.00042 3.13662 D5 -2.88318 -0.00000 -0.00010 -0.00026 -0.00036 -2.88354 D6 -0.78081 -0.00000 -0.00003 -0.00023 -0.00026 -0.78107 D7 1.29887 -0.00001 -0.00034 -0.00020 -0.00054 1.29832 D8 0.00217 -0.00000 0.00006 -0.00024 -0.00018 0.00199 D9 3.13610 0.00000 0.00001 -0.00000 0.00001 3.13611 D10 -0.00448 0.00000 -0.00004 0.00017 0.00014 -0.00434 D11 3.13898 0.00000 -0.00001 0.00007 0.00005 3.13904 D12 -0.00376 -0.00000 0.00003 -0.00008 -0.00005 -0.00381 D13 -3.11420 -0.00000 -0.00001 -0.00010 -0.00011 -3.11431 D14 0.00097 0.00000 -0.00006 0.00021 0.00015 0.00111 D15 -3.13311 -0.00000 -0.00001 -0.00003 -0.00004 -3.13315 D16 0.00547 0.00000 0.00000 -0.00006 -0.00006 0.00541 D17 -3.13790 0.00000 -0.00002 0.00004 0.00002 -3.13788 D18 3.11266 0.00000 0.00005 -0.00004 0.00001 3.11266 D19 -0.03071 0.00000 0.00003 0.00006 0.00009 -0.03063 D20 1.78162 0.00000 0.00009 -0.00001 0.00008 1.78171 D21 -0.33477 -0.00000 0.00008 -0.00001 0.00007 -0.33470 D22 -2.41188 0.00000 0.00006 -0.00000 0.00006 -2.41182 D23 -1.32216 -0.00000 0.00004 -0.00003 0.00001 -1.32215 D24 2.84463 -0.00000 0.00003 -0.00003 0.00000 2.84463 D25 0.76752 -0.00000 0.00001 -0.00002 -0.00001 0.76751 D26 0.01004 0.00000 -0.00015 0.00022 0.00007 0.01010 D27 -3.07975 0.00000 -0.00014 0.00013 -0.00001 -3.07976 D28 -0.00900 0.00000 0.00015 0.00002 0.00017 -0.00882 D29 -3.14098 -0.00000 0.00004 -0.00007 -0.00003 -3.14101 D30 1.14090 0.00000 0.00003 0.00004 0.00007 1.14097 D31 -0.97585 0.00000 0.00001 0.00002 0.00003 -0.97583 D32 -3.02491 0.00000 0.00018 -0.00004 0.00014 -3.02477 D33 -3.05065 0.00000 0.00003 0.00003 0.00007 -3.05058 D34 1.11579 0.00000 0.00001 0.00001 0.00002 1.11581 D35 -0.93327 -0.00000 0.00019 -0.00005 0.00014 -0.93313 D36 -0.96208 -0.00000 0.00003 0.00002 0.00005 -0.96203 D37 -3.07883 -0.00000 0.00001 -0.00000 0.00000 -3.07882 D38 1.15530 -0.00000 0.00018 -0.00007 0.00012 1.15542 D39 -0.04238 0.00000 0.00024 -0.00003 0.00021 -0.04217 D40 -3.12995 0.00000 0.00023 -0.00003 0.00021 -3.12974 D41 2.00221 -0.00000 0.00028 -0.00005 0.00023 2.00244 D42 -1.08536 -0.00000 0.00027 -0.00004 0.00023 -1.08514 D43 -2.18309 0.00000 0.00036 -0.00001 0.00035 -2.18274 D44 1.01252 0.00001 0.00036 -0.00000 0.00035 1.01287 D45 0.11069 0.00000 -0.00032 0.00005 -0.00027 0.11042 D46 -3.02667 0.00000 -0.00007 0.00003 -0.00004 -3.02671 D47 -1.93365 0.00001 -0.00047 0.00014 -0.00033 -1.93398 D48 1.21217 0.00000 -0.00022 0.00012 -0.00010 1.21207 D49 2.25062 0.00000 -0.00047 0.00008 -0.00040 2.25022 D50 -0.88675 0.00000 -0.00023 0.00006 -0.00017 -0.88692 D51 -3.11139 0.00000 0.00006 0.00002 0.00007 -3.11132 D52 -0.02756 0.00000 -0.00000 0.00008 0.00007 -0.02749 D53 -0.02166 0.00000 0.00007 0.00001 0.00007 -0.02159 D54 3.06217 0.00000 0.00000 0.00007 0.00008 3.06224 D55 0.05325 0.00000 -0.00008 0.00008 0.00000 0.05326 D56 -3.12617 0.00000 -0.00006 -0.00006 -0.00012 -3.12628 D57 -3.03530 0.00000 -0.00009 0.00009 -0.00000 -3.03530 D58 0.06847 0.00000 -0.00007 -0.00005 -0.00012 0.06835 D59 3.13908 0.00000 0.00005 -0.00001 0.00004 3.13913 D60 -0.05254 0.00000 -0.00006 0.00003 -0.00003 -0.05257 D61 0.05303 -0.00000 0.00011 -0.00007 0.00005 0.05308 D62 -3.13859 -0.00000 0.00000 -0.00002 -0.00002 -3.13862 D63 -3.10962 0.00000 -0.00006 0.00001 -0.00005 -3.10967 D64 0.08362 -0.00000 -0.00001 0.00000 -0.00001 0.08361 D65 0.08273 0.00000 0.00005 -0.00003 0.00002 0.08275 D66 -3.00722 -0.00000 0.00010 -0.00004 0.00006 -3.00716 D67 -0.03637 -0.00000 -0.00004 -0.00002 -0.00006 -0.03643 D68 3.05107 -0.00000 -0.00010 -0.00001 -0.00011 3.05097 D69 3.06400 -0.00000 0.00008 -0.00009 -0.00001 3.06399 D70 -0.03896 0.00000 0.00005 0.00006 0.00011 -0.03885 D71 0.07771 -0.00000 0.00058 -0.00019 0.00039 0.07810 D72 -3.12261 -0.00000 0.00056 -0.00008 0.00048 -3.12213 D73 -3.06805 -0.00000 0.00034 -0.00017 0.00017 -3.06789 D74 0.01481 -0.00000 0.00032 -0.00006 0.00026 0.01507 D75 0.00385 -0.00000 -0.00007 -0.00027 -0.00034 0.00351 D76 3.13527 -0.00000 0.00004 -0.00017 -0.00013 3.13514 D77 -3.13013 -0.00000 -0.00042 -0.00006 -0.00047 -3.13060 D78 0.00129 -0.00000 -0.00030 0.00004 -0.00026 0.00103 D79 -3.08098 -0.00000 -0.00355 0.00003 -0.00352 -3.08450 D80 0.06085 -0.00000 -0.00344 0.00001 -0.00343 0.05742 D81 0.07135 -0.00000 -0.00367 -0.00007 -0.00375 0.06760 D82 -3.07000 -0.00000 -0.00356 -0.00010 -0.00366 -3.07366 D83 -3.13883 -0.00000 0.00000 -0.00002 -0.00002 -3.13884 D84 0.00794 -0.00000 -0.00027 -0.00003 -0.00029 0.00764 D85 0.00253 -0.00000 -0.00011 -0.00000 -0.00011 0.00242 D86 -3.13389 -0.00000 -0.00038 -0.00001 -0.00039 -3.13428 D87 3.13907 0.00000 -0.00000 0.00002 0.00002 3.13908 D88 -0.00123 0.00000 -0.00004 0.00002 -0.00001 -0.00124 D89 -0.00229 0.00000 0.00011 0.00000 0.00011 -0.00219 D90 3.14060 0.00000 0.00008 -0.00000 0.00008 3.14067 D91 -0.00086 -0.00000 0.00004 -0.00000 0.00004 -0.00082 D92 -3.14084 -0.00000 -0.00004 -0.00000 -0.00005 -3.14089 D93 3.13568 0.00000 0.00031 0.00000 0.00031 3.13599 D94 -0.00430 0.00000 0.00022 0.00000 0.00022 -0.00408 D95 -0.00108 0.00000 0.00003 0.00000 0.00004 -0.00104 D96 3.14099 0.00000 -0.00002 0.00001 -0.00001 3.14098 D97 3.13891 0.00000 0.00012 0.00000 0.00012 3.13903 D98 -0.00222 0.00000 0.00007 0.00001 0.00008 -0.00213 D99 0.00131 -0.00000 -0.00004 -0.00000 -0.00004 0.00127 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00001 -3.14101 D101 -3.14075 -0.00000 0.00001 -0.00001 0.00000 -3.14075 D102 0.00012 -0.00000 0.00004 -0.00001 0.00003 0.00015 D103 0.00039 0.00000 -0.00003 0.00000 -0.00003 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14048 -0.00000 -0.00007 0.00000 -0.00007 -3.14054 D106 -0.00020 -0.00000 -0.00004 0.00000 -0.00003 -0.00023 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.013516 0.000006 NO RMS Displacement 0.002158 0.000004 NO Predicted change in Energy=-2.559118D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190488 5.353930 7.722084 2 9 0 -0.345882 7.428745 1.438917 3 9 0 2.936457 10.161365 4.811754 4 8 0 2.707522 5.928438 5.037498 5 1 0 1.761180 5.737416 4.981230 6 7 0 5.191793 6.072848 1.648980 7 7 0 4.918934 8.139771 2.529134 8 7 0 4.746938 7.191598 3.478056 9 7 0 1.872213 7.726481 8.747236 10 7 0 -0.086618 9.146383 15.956315 11 6 0 5.183554 7.418252 1.454815 12 6 0 4.909086 5.969596 2.935217 13 6 0 4.400542 7.547626 4.831651 14 6 0 2.896105 7.320806 5.129733 15 6 0 2.003858 8.103023 4.110602 16 6 0 1.188564 7.401757 3.216249 17 6 0 0.433866 8.116761 2.297604 18 6 0 0.417741 9.512940 2.281243 19 6 0 1.252703 10.204884 3.143213 20 6 0 2.036100 9.495538 4.014491 21 6 0 2.543382 7.843152 6.467634 22 6 0 2.192688 7.121635 7.592091 23 6 0 1.765304 5.502061 9.344249 24 6 0 1.638492 6.848693 9.728924 25 6 0 1.271114 7.318896 11.073768 26 6 0 1.086264 6.426688 12.139004 27 6 0 0.737044 6.892297 13.397076 28 6 0 0.568094 8.267868 13.606511 29 6 0 0.752743 9.169515 12.548263 30 6 0 1.101350 8.693420 11.295139 31 6 0 0.207148 8.752232 14.902551 32 1 0 5.384222 7.880939 0.497740 33 1 0 4.813936 5.058934 3.508447 34 1 0 1.163520 6.319165 3.178682 35 1 0 -0.291743 10.011371 1.620409 36 1 0 2.553767 8.920964 6.593592 37 1 0 1.618146 4.619020 9.951490 38 1 0 1.217160 5.359227 11.999759 39 1 0 0.596105 6.197156 14.217268 40 1 0 0.621900 10.233401 12.713239 41 1 0 1.245352 9.382776 10.470937 42 1 0 4.655520 8.595699 4.972395 43 1 0 4.978349 6.932732 5.525806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086340 0.000000 3 F 5.669032 5.442149 0.000000 4 O 2.793633 4.952169 4.245119 0.000000 5 H 2.800652 4.455141 4.580538 0.967067 0.000000 6 N 6.812288 5.705123 5.639649 4.204107 4.794321 7 N 6.494002 5.423322 3.636951 4.009018 4.664279 8 N 5.284338 5.491006 3.725065 2.861232 3.645399 9 N 2.604080 7.643305 4.748610 4.206287 4.260459 10 N 9.347217 14.620955 11.591825 11.721047 11.639927 11 C 7.245587 5.529469 4.882945 4.602815 5.193598 12 C 5.539307 5.655326 4.998358 3.044366 3.761568 13 C 4.248675 5.835522 2.995926 2.351692 3.203976 14 C 3.329682 4.913680 2.858586 1.408105 1.953774 15 C 4.542592 3.621302 2.366036 2.466393 2.532387 16 C 5.049752 2.348225 3.635410 2.791926 2.492605 17 C 6.335925 1.348598 4.094425 4.179150 3.824251 18 C 7.074090 2.374132 3.628756 5.068401 4.832116 19 C 6.736264 3.628642 2.370855 4.898245 4.857482 20 C 5.560845 4.071737 1.374627 3.771147 3.890199 21 C 2.809698 5.814428 2.875858 2.395487 2.693578 22 C 1.772479 6.663347 4.186099 2.866132 2.986445 23 C 1.683491 8.406158 6.604864 4.429184 4.369364 24 C 2.562503 8.543910 6.069355 4.898894 4.877560 25 C 3.992509 9.770215 7.075721 6.358710 6.313499 26 C 4.677532 10.841910 8.429687 7.301241 7.222489 27 C 6.056782 12.019071 9.446268 8.642589 8.556230 28 C 6.763850 12.230691 9.302807 9.136633 9.067641 29 C 6.318053 11.298443 8.099750 8.410548 8.369960 30 C 5.010502 10.041862 6.896141 7.027302 7.002770 31 C 8.187869 13.539826 10.547936 10.561484 10.485072 32 H 8.293181 5.824464 5.459176 5.620177 6.150025 33 H 4.972348 6.043400 5.590916 2.744270 3.456696 34 H 4.756979 2.556608 4.535717 2.447817 1.986154 35 H 8.067445 2.589561 4.541857 6.110846 5.811739 36 H 3.758882 6.099619 2.204539 3.376430 3.655528 37 H 2.416179 9.176920 7.672836 5.200830 5.096544 38 H 4.387015 10.874621 8.813849 7.142706 7.049733 39 H 6.740957 12.872079 10.471672 9.423294 9.320578 40 H 7.154113 11.658174 8.233822 9.044308 9.016419 41 H 4.968004 9.376974 5.957549 6.602472 6.609963 42 H 4.913882 6.233881 2.330728 3.303516 4.067809 43 H 3.884382 6.730240 3.886291 2.530555 3.474985 6 7 8 9 10 6 N 0.000000 7 N 2.263027 0.000000 8 N 2.189753 1.352431 0.000000 9 N 8.008704 6.936722 6.026143 0.000000 10 N 15.556608 14.365167 13.523734 7.604207 0.000000 11 C 1.359367 1.320899 2.082189 8.014948 15.525935 12 C 1.320980 2.207863 1.346943 6.788874 14.303777 13 C 3.595892 2.433301 1.441862 4.664358 12.101602 14 C 4.352381 3.394946 2.484011 3.781436 11.377357 15 C 4.510446 3.316634 2.958935 4.653761 12.073923 16 C 4.499797 3.864254 3.574177 5.582530 12.922039 17 C 5.218828 4.491100 4.566398 6.619585 13.707349 18 C 5.918240 4.712514 5.055981 6.864108 13.689278 19 C 5.901092 4.252416 4.626197 6.158843 12.926322 20 C 5.221958 3.514986 3.597853 5.055225 12.134043 21 C 5.776459 4.609015 3.770644 2.379215 9.932289 22 C 6.739076 5.839739 4.842971 1.342722 8.902533 23 C 8.442973 7.959189 6.793887 2.305623 7.773681 24 C 8.860777 8.016555 6.989518 1.337478 6.858264 25 C 10.283530 9.326908 8.354185 2.437253 5.387245 26 C 11.270367 10.486831 9.433856 3.716352 4.831589 27 C 12.591030 11.711386 10.703074 4.858548 3.508422 28 C 13.006892 11.901870 11.009391 5.060275 2.592685 29 C 12.169177 10.899563 10.106156 4.217033 3.509969 30 C 10.800347 9.577230 8.755145 2.832139 4.831460 31 C 14.411208 13.254338 12.392108 6.458522 1.162786 32 H 2.152110 2.100011 3.124677 8.967287 16.446853 33 H 2.151375 3.234446 2.133933 6.573770 13.988284 34 H 4.315976 4.223702 3.700224 5.787190 13.146250 35 H 6.751441 5.610689 6.065500 7.790706 14.363443 36 H 6.286504 4.766980 4.184169 2.555286 9.730520 37 H 9.155121 8.853376 7.636285 3.342318 7.711105 38 H 11.110607 10.541694 9.404060 4.075769 5.629984 39 H 13.382738 12.612419 11.556341 5.821387 3.491179 40 H 12.673277 11.250058 10.562060 4.855627 3.493014 41 H 10.215524 8.838128 8.121745 2.471318 5.649726 42 H 4.206834 2.499357 2.052537 4.769881 11.976544 43 H 3.976775 3.231179 2.076979 4.544857 11.804645 11 12 13 14 15 11 C 0.000000 12 C 2.089384 0.000000 13 C 3.468843 2.518980 0.000000 14 C 4.329774 3.270132 1.550364 0.000000 15 C 4.199117 3.791225 2.563683 1.564160 0.000000 16 C 4.366105 3.996542 3.598278 2.565867 1.398694 17 C 4.874192 5.004444 4.741290 3.836290 2.398338 18 C 5.271023 5.758051 5.121498 4.365963 2.801819 19 C 5.105644 5.599112 4.452049 3.868454 2.432673 20 C 4.557798 4.674521 3.170599 2.590914 1.396200 21 C 5.681497 4.645938 2.492553 1.478932 2.431917 22 C 6.833697 5.512938 3.560353 2.568593 3.622091 23 C 8.809052 7.153856 5.611805 4.727441 5.849186 24 C 9.019575 7.591051 5.665748 4.791350 5.768221 25 C 10.384668 9.016179 6.986391 6.162155 7.045385 26 C 11.485769 9.976603 8.101750 7.294166 8.252716 27 C 12.754046 11.300788 9.339014 8.555357 9.450359 28 C 13.026436 11.747459 9.602321 8.841512 9.605253 29 C 12.073260 10.951042 8.688099 7.940171 8.596326 30 C 10.729512 9.581564 7.346713 6.566388 7.265030 31 C 14.400893 13.155545 10.975365 10.236574 10.959735 32 H 1.081822 3.133732 4.456625 5.287705 4.952671 33 H 3.149668 1.080256 2.848746 3.379750 4.186360 34 H 4.510032 3.769714 3.836630 2.794948 2.181007 35 H 6.060575 6.716643 6.196746 5.451319 3.887498 36 H 5.964977 5.257548 2.898460 2.195583 2.671454 37 H 9.630230 7.866539 6.521596 5.672933 6.811976 38 H 11.452848 9.806569 8.142775 7.339204 8.389643 39 H 13.616754 12.080492 10.217011 9.441181 10.380694 40 H 12.469397 11.496509 9.143903 8.435922 8.969598 41 H 10.032908 9.047642 6.717480 5.958621 6.531995 42 H 3.746808 3.333288 1.087787 2.178451 2.831383 43 H 4.104974 2.764703 1.092614 2.154812 3.495709 16 17 18 19 20 16 C 0.000000 17 C 1.387339 0.000000 18 C 2.434235 1.396368 0.000000 19 C 2.804812 2.397041 1.385257 0.000000 20 C 2.395710 2.723211 2.371399 1.369674 0.000000 21 C 3.549911 4.681247 4.983213 4.277313 3.000938 22 C 4.498302 5.667038 6.088832 5.493861 4.296412 23 C 6.441573 7.633125 8.233415 7.799497 6.665397 24 C 6.551583 7.634372 8.003523 7.401651 6.310200 25 C 7.858390 8.852041 9.102229 8.439371 7.426734 26 C 8.976457 10.006754 10.351199 9.758418 8.736575 27 C 10.203561 11.170922 11.425036 10.787996 9.823305 28 C 10.444744 11.310713 11.394494 10.663082 9.781056 29 C 9.507965 10.309509 10.278222 9.475068 8.635888 30 C 8.181960 9.040670 9.076853 8.292246 7.384104 31 C 11.804940 12.622991 12.645965 11.894764 11.065596 32 H 5.022295 5.272679 5.523608 5.428507 5.117068 33 H 4.326376 5.477360 6.377362 6.268699 5.258889 34 H 1.083532 2.130738 3.400262 3.886903 3.398428 35 H 3.398250 2.138843 1.090185 2.177543 3.378841 36 H 3.946925 4.857596 4.848649 3.904656 2.692560 37 H 7.300112 8.498158 9.177370 8.814083 7.694353 38 H 9.017915 10.116786 10.599149 10.095547 9.030185 39 H 11.082621 12.074337 12.389307 11.795241 10.818946 40 H 9.926335 10.630192 10.458837 9.590836 8.843790 41 H 7.520516 8.310516 8.232433 7.373700 6.505666 42 H 4.065629 5.020584 5.103176 4.185039 2.930641 43 H 4.462792 5.698732 6.163101 5.501288 4.184361 21 22 23 24 25 21 C 0.000000 22 C 1.381295 0.000000 23 C 3.789594 2.423992 0.000000 24 C 3.527575 2.224339 1.406227 0.000000 25 C 4.807284 3.606978 2.556628 1.471280 0.000000 26 C 6.024450 4.730914 3.021041 2.508293 1.401760 27 C 7.223860 5.989103 4.406300 3.777546 2.421771 28 C 7.419279 6.334541 5.220141 4.265617 2.794561 29 C 6.476085 5.552558 4.974053 3.757584 2.422320 30 C 5.109522 4.168224 3.798892 2.478824 1.402548 31 C 8.799559 7.748809 6.624664 5.695491 4.224459 32 H 6.611462 7.816152 9.849688 10.015526 11.361598 33 H 4.654468 5.272744 6.599023 7.209786 8.654080 34 H 3.878628 4.602316 6.248521 6.588753 7.958858 35 H 6.019527 7.084064 9.177311 8.914951 9.952787 36 H 1.085197 2.089249 4.458328 3.868118 4.927860 37 H 4.836149 3.487111 1.081738 2.240846 2.944361 38 H 6.207508 4.846161 2.715253 2.748222 2.168103 39 H 8.158310 6.877261 5.059298 4.653634 3.405221 40 H 6.957943 6.194887 5.919717 4.625564 3.406418 41 H 4.481267 3.781264 4.074276 2.669591 2.150272 42 H 2.695032 3.886028 6.085808 5.897377 7.093038 43 H 2.764954 3.473489 5.191434 5.369162 6.683756 26 27 28 29 30 26 C 0.000000 27 C 1.386179 0.000000 28 C 2.410813 1.401643 0.000000 29 C 2.793175 2.430319 1.402480 0.000000 30 C 2.418761 2.791935 2.409957 1.385104 0.000000 31 C 3.717282 2.450837 1.429898 2.452441 3.717052 32 H 12.494251 13.746510 13.970850 12.974055 11.644180 33 H 9.500148 10.852062 11.414698 10.728860 9.360842 34 H 8.961300 10.243336 10.625045 9.802156 8.456821 35 H 11.197755 12.226076 12.142725 11.009890 9.862967 36 H 6.255124 7.328258 7.317818 6.226040 4.926037 37 H 2.887175 4.220923 5.270282 5.310287 4.321250 38 H 1.084434 2.129157 3.385724 3.877477 3.409801 39 H 2.147585 1.084344 2.159088 3.412482 3.876267 40 H 3.877685 3.412311 2.159664 1.084523 2.147655 41 H 3.397972 3.875971 3.396104 2.145560 1.084094 42 H 8.294847 9.446231 9.558372 8.541353 7.253879 43 H 7.690175 8.941319 9.302189 8.495519 7.170519 31 32 33 34 35 31 C 0.000000 32 H 15.331660 0.000000 33 H 12.833104 4.165729 0.000000 34 H 12.011809 5.238407 3.875883 0.000000 35 H 13.351016 6.165687 7.359300 4.263612 0.000000 36 H 8.635617 6.800921 5.435234 4.512621 5.832535 37 H 6.602072 10.686292 7.205512 6.997722 10.106040 38 H 4.578079 12.490792 9.226557 8.873317 11.473890 39 H 2.673820 14.628282 11.565661 11.053833 13.191565 40 H 2.675624 13.320368 11.361183 10.320967 11.132607 41 H 4.595069 10.901853 8.939053 7.910081 9.004979 42 H 10.882118 4.589600 3.831051 4.538070 6.141283 43 H 10.676997 5.132765 2.758241 4.520883 7.245966 36 37 38 39 40 36 H 0.000000 37 H 5.536929 0.000000 38 H 6.610532 2.214520 0.000000 39 H 8.328986 4.661753 2.450547 0.000000 40 H 6.550167 6.335695 4.961951 4.307441 0.000000 41 H 4.118133 4.806471 4.304305 4.960313 2.477938 42 H 2.674218 7.059108 8.466458 10.377839 8.881037 43 H 3.312375 6.019212 7.650786 9.761488 9.029521 41 42 43 41 H 0.000000 42 H 6.517875 0.000000 43 H 6.662754 1.782117 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148752 0.0583636 0.0552010 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6149821543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.002997 -0.001656 0.000919 Rot= 1.000000 0.000028 -0.000009 -0.000110 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 363 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2603 1379. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721176 A.U. after 8 cycles NFock= 8 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 0.000009418 -0.000010086 0.000017178 2 9 0.000000985 -0.000000323 -0.000000525 3 9 0.000008623 0.000001736 0.000010743 4 8 -0.000010078 -0.000020281 -0.000012577 5 1 0.000003440 0.000001750 0.000001207 6 7 0.000016315 -0.000002281 0.000003050 7 7 0.000010651 -0.000009456 -0.000007805 8 7 -0.000002950 -0.000006136 0.000006902 9 7 0.000007885 -0.000004433 -0.000010719 10 7 0.000001443 0.000001871 0.000004536 11 6 -0.000018695 0.000016851 -0.000011471 12 6 -0.000011635 -0.000001116 -0.000002707 13 6 -0.000004210 -0.000009032 0.000007431 14 6 -0.000007479 0.000042643 -0.000007521 15 6 0.000014930 -0.000030483 0.000013390 16 6 0.000000265 0.000011398 -0.000006324 17 6 -0.000007428 -0.000000839 -0.000004748 18 6 -0.000001114 -0.000000248 0.000004081 19 6 0.000007904 0.000004960 0.000012002 20 6 -0.000013907 0.000002458 -0.000025125 21 6 -0.000005187 -0.000009196 0.000001867 22 6 -0.000006008 0.000019151 0.000005889 23 6 -0.000009040 0.000003128 -0.000016597 24 6 0.000004573 -0.000002339 0.000015010 25 6 0.000000597 0.000002343 0.000001105 26 6 0.000003852 -0.000003975 -0.000008792 27 6 -0.000000691 0.000004352 0.000009135 28 6 0.000002056 -0.000003082 -0.000000377 29 6 0.000000651 0.000005730 0.000001932 30 6 0.000002880 -0.000004633 -0.000002367 31 6 0.000004018 -0.000002513 -0.000004176 32 1 -0.000000484 -0.000001468 -0.000002055 33 1 -0.000002781 0.000002371 0.000003205 34 1 -0.000000309 0.000000208 0.000009538 35 1 -0.000002718 -0.000002260 -0.000000906 36 1 -0.000002807 0.000001523 -0.000002486 37 1 0.000000246 -0.000001089 -0.000000199 38 1 -0.000000232 0.000001260 0.000000584 39 1 0.000001671 0.000000471 -0.000001156 40 1 0.000002180 -0.000001417 -0.000000144 41 1 0.000001161 0.000000536 0.000000173 42 1 0.000002667 -0.000000163 -0.000000772 43 1 -0.000000655 0.000002109 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042643 RMS 0.000008617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022699 RMS 0.000004239 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.16D-08 DEPred=-2.56D-08 R= 8.43D-01 Trust test= 8.43D-01 RLast= 7.42D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00284 0.00525 0.00919 0.01179 Eigenvalues --- 0.01242 0.01489 0.01562 0.01705 0.01785 Eigenvalues --- 0.01805 0.01855 0.02007 0.02052 0.02064 Eigenvalues --- 0.02067 0.02127 0.02132 0.02169 0.02171 Eigenvalues --- 0.02177 0.02199 0.02204 0.02206 0.02262 Eigenvalues --- 0.02291 0.02352 0.02382 0.02436 0.02483 Eigenvalues --- 0.02513 0.02584 0.03366 0.03950 0.04581 Eigenvalues --- 0.05517 0.06530 0.06640 0.07012 0.07474 Eigenvalues --- 0.07977 0.08456 0.09446 0.11955 0.12973 Eigenvalues --- 0.15568 0.15850 0.15970 0.15998 0.16002 Eigenvalues --- 0.16004 0.16005 0.16013 0.16074 0.16127 Eigenvalues --- 0.16449 0.17830 0.20092 0.22041 0.22237 Eigenvalues --- 0.22684 0.23006 0.23598 0.23728 0.23816 Eigenvalues --- 0.23907 0.23994 0.24214 0.24919 0.24950 Eigenvalues --- 0.25033 0.25079 0.25527 0.25840 0.26291 Eigenvalues --- 0.27417 0.28135 0.31676 0.32907 0.34361 Eigenvalues --- 0.34684 0.34873 0.34969 0.35215 0.35318 Eigenvalues --- 0.35362 0.35438 0.35454 0.35525 0.35717 Eigenvalues --- 0.35806 0.35914 0.36469 0.37398 0.38723 Eigenvalues --- 0.39783 0.41044 0.41528 0.41676 0.42361 Eigenvalues --- 0.43604 0.44301 0.44982 0.45496 0.46084 Eigenvalues --- 0.46433 0.46672 0.46819 0.46952 0.48577 Eigenvalues --- 0.48930 0.50215 0.51530 0.52050 0.52195 Eigenvalues --- 0.53795 0.54259 0.54935 0.55556 0.56981 Eigenvalues --- 0.60337 0.66514 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.29808235D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86632 0.37595 -0.24227 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028171 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34950 0.00001 -0.00000 0.00004 0.00004 3.34954 R2 3.18134 -0.00001 0.00001 -0.00002 -0.00002 3.18132 R3 2.54848 -0.00000 -0.00000 -0.00000 -0.00001 2.54847 R4 2.59767 0.00001 -0.00000 0.00005 0.00005 2.59772 R5 1.82749 -0.00000 0.00000 -0.00001 -0.00001 1.82748 R6 2.66093 0.00002 -0.00001 0.00004 0.00004 2.66097 R7 2.56883 0.00001 -0.00000 0.00001 0.00001 2.56884 R8 2.49629 0.00001 -0.00000 -0.00000 -0.00001 2.49628 R9 2.55572 0.00001 -0.00000 0.00001 0.00001 2.55573 R10 2.49614 -0.00000 0.00000 -0.00001 -0.00001 2.49613 R11 2.54535 -0.00000 0.00000 0.00000 0.00000 2.54536 R12 2.72472 0.00000 -0.00000 0.00000 -0.00000 2.72472 R13 2.53738 -0.00001 -0.00000 -0.00001 -0.00002 2.53736 R14 2.52747 0.00001 0.00000 0.00000 0.00000 2.52747 R15 2.19735 0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92976 -0.00000 -0.00001 -0.00001 -0.00002 2.92974 R19 2.05562 0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06474 -0.00000 -0.00000 -0.00001 -0.00001 2.06474 R21 2.95583 -0.00002 0.00002 -0.00007 -0.00004 2.95579 R22 2.79478 0.00000 -0.00000 0.00002 0.00002 2.79480 R23 2.64315 -0.00001 0.00000 -0.00001 -0.00001 2.64314 R24 2.63844 0.00000 -0.00000 0.00001 0.00000 2.63844 R25 2.62169 0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.63875 0.00000 0.00001 0.00001 0.00002 2.63877 R28 2.61776 0.00001 -0.00001 0.00002 0.00001 2.61777 R29 2.06015 0.00000 -0.00000 0.00000 -0.00000 2.06015 R30 2.58831 -0.00001 -0.00000 -0.00002 -0.00002 2.58829 R31 2.61027 0.00000 0.00001 -0.00001 -0.00000 2.61027 R32 2.05073 0.00000 -0.00000 0.00000 -0.00000 2.05072 R33 2.65738 -0.00000 -0.00000 0.00000 -0.00000 2.65738 R34 2.04419 0.00000 -0.00000 -0.00000 -0.00000 2.04419 R35 2.78032 -0.00000 0.00001 -0.00000 0.00001 2.78032 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61950 0.00001 -0.00000 0.00001 0.00001 2.61950 R39 2.04928 -0.00000 -0.00000 -0.00001 -0.00001 2.04927 R40 2.64872 -0.00000 0.00000 -0.00000 0.00000 2.64872 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65030 0.00000 -0.00000 0.00001 0.00001 2.65031 R43 2.70212 -0.00000 -0.00000 -0.00001 -0.00001 2.70211 R44 2.61747 0.00000 -0.00000 -0.00000 -0.00000 2.61746 R45 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55402 0.00000 0.00000 -0.00000 -0.00000 1.55402 A2 1.90730 -0.00000 0.00001 -0.00000 0.00000 1.90730 A3 1.78763 0.00000 -0.00000 0.00001 0.00001 1.78764 A4 1.78563 0.00001 -0.00000 0.00002 0.00001 1.78564 A5 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A6 2.11312 0.00000 -0.00000 -0.00000 -0.00001 2.11311 A7 2.25400 0.00000 0.00000 0.00002 0.00002 2.25402 A8 1.95791 0.00000 0.00000 0.00001 0.00001 1.95792 A9 2.01049 -0.00001 0.00000 -0.00002 -0.00001 2.01048 A10 2.15141 0.00000 0.00000 0.00001 0.00001 2.15142 A11 2.12125 0.00001 -0.00000 0.00001 0.00001 2.12126 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21608 0.00000 -0.00000 0.00003 0.00002 2.21611 A14 2.14165 -0.00001 0.00000 -0.00003 -0.00002 2.14162 A15 1.95789 -0.00000 -0.00000 -0.00000 -0.00000 1.95788 A16 1.87870 -0.00000 0.00000 -0.00001 -0.00001 1.87869 A17 1.90754 0.00000 -0.00000 0.00003 0.00003 1.90757 A18 1.92148 0.00000 -0.00000 0.00000 0.00000 1.92148 A19 1.88460 -0.00000 -0.00000 -0.00000 -0.00001 1.88459 A20 1.91353 -0.00000 0.00000 -0.00001 -0.00001 1.91353 A21 1.83592 0.00000 0.00001 -0.00004 -0.00003 1.83589 A22 1.95565 -0.00001 -0.00001 -0.00001 -0.00001 1.95564 A23 1.95687 0.00001 0.00001 0.00001 0.00002 1.95690 A24 1.93382 0.00000 0.00000 0.00002 0.00003 1.93385 A25 1.93231 -0.00001 0.00003 -0.00000 0.00002 1.93234 A26 1.85120 0.00000 -0.00004 0.00002 -0.00003 1.85117 A27 2.09254 0.00001 -0.00001 0.00003 0.00002 2.09256 A28 2.12992 -0.00000 0.00000 -0.00001 -0.00001 2.12991 A29 2.05951 -0.00000 0.00001 -0.00002 -0.00001 2.05950 A30 2.07384 0.00000 -0.00000 0.00001 0.00000 2.07384 A31 2.13717 -0.00001 0.00000 -0.00005 -0.00005 2.13712 A32 2.07077 0.00001 0.00000 0.00005 0.00005 2.07082 A33 2.06373 0.00000 0.00000 0.00000 0.00001 2.06374 A34 2.08974 0.00000 -0.00000 0.00001 0.00000 2.08975 A35 2.12863 -0.00000 -0.00000 -0.00001 -0.00001 2.12862 A36 2.07737 0.00000 -0.00000 0.00002 0.00002 2.07740 A37 2.06208 -0.00001 0.00000 -0.00004 -0.00003 2.06204 A38 2.14251 0.00000 -0.00000 0.00001 0.00001 2.14252 A39 2.07359 -0.00001 0.00001 -0.00005 -0.00004 2.07355 A40 2.04687 -0.00001 0.00001 -0.00005 -0.00004 2.04683 A41 2.08600 0.00000 0.00000 -0.00001 -0.00000 2.08600 A42 2.14970 0.00001 -0.00001 0.00005 0.00004 2.14974 A43 2.23001 0.00001 0.00001 0.00002 0.00003 2.23004 A44 2.04149 -0.00001 -0.00000 -0.00004 -0.00004 2.04145 A45 2.01168 -0.00001 -0.00000 0.00001 0.00001 2.01169 A46 1.96693 -0.00000 -0.00000 -0.00001 -0.00001 1.96692 A47 2.19070 0.00000 0.00000 -0.00001 -0.00001 2.19070 A48 2.12426 -0.00000 -0.00000 0.00002 0.00001 2.12427 A49 1.95048 0.00000 -0.00000 0.00001 0.00001 1.95049 A50 2.09837 -0.00000 -0.00001 -0.00001 -0.00002 2.09835 A51 2.23432 -0.00000 0.00001 -0.00001 0.00001 2.23432 A52 1.99539 -0.00000 -0.00000 -0.00001 -0.00001 1.99538 A53 2.09994 0.00000 -0.00001 0.00001 -0.00000 2.09994 A54 2.18781 0.00000 0.00001 -0.00000 0.00001 2.18782 A55 2.12250 -0.00000 0.00001 -0.00000 0.00001 2.12251 A56 2.08025 -0.00000 -0.00000 -0.00001 -0.00001 2.08024 A57 2.08044 0.00000 -0.00001 0.00001 0.00000 2.08044 A58 2.10496 -0.00000 0.00000 -0.00001 -0.00000 2.10496 A59 2.10951 0.00000 0.00001 0.00001 0.00001 2.10953 A60 2.06870 0.00000 -0.00001 -0.00000 -0.00001 2.06869 A61 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A62 2.09891 -0.00000 -0.00000 -0.00000 -0.00000 2.09891 A63 2.09492 0.00000 -0.00000 0.00001 0.00000 2.09493 A64 2.09708 0.00000 -0.00000 0.00001 0.00000 2.09708 A65 2.09243 -0.00000 0.00000 -0.00001 -0.00001 2.09243 A66 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A67 2.08842 -0.00000 0.00000 -0.00001 -0.00001 2.08841 A68 2.09439 0.00000 -0.00000 0.00001 0.00001 2.09439 A69 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A71 2.07957 0.00000 -0.00000 -0.00000 -0.00000 2.07956 A72 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A73 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00684 0.00001 0.00006 0.00013 0.00018 -0.00666 D2 3.08069 0.00000 0.00004 0.00003 0.00007 3.08076 D3 0.00185 -0.00001 -0.00004 -0.00013 -0.00018 0.00167 D4 3.13662 -0.00000 0.00003 -0.00001 0.00002 3.13664 D5 -2.88354 -0.00000 0.00002 -0.00026 -0.00024 -2.88378 D6 -0.78107 -0.00000 0.00003 -0.00026 -0.00024 -0.78131 D7 1.29832 0.00000 -0.00002 -0.00024 -0.00027 1.29806 D8 0.00199 0.00001 0.00004 0.00012 0.00016 0.00215 D9 3.13611 0.00000 0.00000 0.00001 0.00001 3.13612 D10 -0.00434 -0.00001 -0.00003 -0.00009 -0.00012 -0.00446 D11 3.13904 -0.00000 -0.00001 -0.00003 -0.00004 3.13900 D12 -0.00381 0.00000 0.00002 0.00003 0.00005 -0.00376 D13 -3.11431 0.00000 0.00001 -0.00001 -0.00000 -3.11431 D14 0.00111 -0.00001 -0.00004 -0.00010 -0.00013 0.00098 D15 -3.13315 0.00000 0.00000 0.00001 0.00002 -3.13314 D16 0.00541 0.00000 0.00001 0.00004 0.00005 0.00546 D17 -3.13788 -0.00000 -0.00001 -0.00002 -0.00003 -3.13790 D18 3.11266 0.00000 0.00001 0.00009 0.00010 3.11277 D19 -0.03063 -0.00000 -0.00000 0.00003 0.00003 -0.03060 D20 1.78171 -0.00000 0.00002 -0.00000 0.00001 1.78172 D21 -0.33470 -0.00000 0.00001 0.00000 0.00002 -0.33468 D22 -2.41182 0.00000 0.00001 0.00001 0.00002 -2.41180 D23 -1.32215 -0.00000 0.00001 -0.00006 -0.00005 -1.32220 D24 2.84463 -0.00000 0.00001 -0.00005 -0.00004 2.84459 D25 0.76751 0.00000 0.00000 -0.00005 -0.00004 0.76747 D26 0.01010 -0.00000 -0.00005 -0.00008 -0.00013 0.00997 D27 -3.07976 -0.00000 -0.00004 0.00001 -0.00003 -3.07979 D28 -0.00882 -0.00000 0.00002 -0.00002 -0.00000 -0.00883 D29 -3.14101 0.00000 0.00002 0.00001 0.00003 -3.14098 D30 1.14097 -0.00000 -0.00000 0.00008 0.00008 1.14105 D31 -0.97583 0.00000 -0.00000 0.00010 0.00010 -0.97573 D32 -3.02477 0.00000 0.00003 0.00007 0.00010 -3.02467 D33 -3.05058 -0.00000 0.00000 0.00007 0.00007 -3.05051 D34 1.11581 0.00000 0.00000 0.00008 0.00009 1.11589 D35 -0.93313 0.00000 0.00004 0.00005 0.00009 -0.93305 D36 -0.96203 -0.00000 0.00000 0.00005 0.00005 -0.96197 D37 -3.07882 0.00000 0.00000 0.00007 0.00007 -3.07875 D38 1.15542 -0.00000 0.00004 0.00004 0.00008 1.15549 D39 -0.04217 0.00000 0.00004 0.00007 0.00011 -0.04206 D40 -3.12974 0.00000 0.00004 0.00008 0.00012 -3.12963 D41 2.00244 0.00000 0.00005 0.00004 0.00008 2.00252 D42 -1.08514 0.00000 0.00005 0.00005 0.00009 -1.08504 D43 -2.18274 -0.00000 0.00006 0.00006 0.00011 -2.18263 D44 1.01287 -0.00000 0.00005 0.00007 0.00012 1.01299 D45 0.11042 0.00001 -0.00005 0.00033 0.00027 0.11070 D46 -3.02671 0.00000 -0.00002 0.00024 0.00023 -3.02648 D47 -1.93398 0.00001 -0.00009 0.00037 0.00028 -1.93370 D48 1.21207 0.00000 -0.00005 0.00028 0.00024 1.21231 D49 2.25022 0.00000 -0.00008 0.00033 0.00025 2.25047 D50 -0.88692 0.00000 -0.00004 0.00025 0.00020 -0.88671 D51 -3.11132 -0.00000 0.00001 0.00002 0.00003 -3.11129 D52 -0.02749 0.00000 -0.00001 0.00009 0.00008 -0.02741 D53 -0.02159 -0.00000 0.00001 0.00001 0.00002 -0.02157 D54 3.06224 0.00000 -0.00001 0.00008 0.00007 3.06231 D55 0.05326 -0.00000 -0.00002 -0.00004 -0.00006 0.05320 D56 -3.12628 0.00000 -0.00000 -0.00004 -0.00004 -3.12632 D57 -3.03530 -0.00000 -0.00003 -0.00003 -0.00005 -3.03535 D58 0.06835 0.00000 -0.00000 -0.00003 -0.00003 0.06832 D59 3.13913 -0.00000 0.00001 -0.00000 0.00001 3.13913 D60 -0.05257 -0.00000 -0.00001 0.00001 -0.00000 -0.05257 D61 0.05308 -0.00000 0.00003 -0.00007 -0.00004 0.05304 D62 -3.13862 -0.00000 0.00000 -0.00005 -0.00005 -3.13866 D63 -3.10967 0.00000 -0.00001 0.00001 -0.00001 -3.10968 D64 0.08361 0.00000 -0.00000 -0.00002 -0.00002 0.08359 D65 0.08275 0.00000 0.00001 -0.00001 0.00000 0.08275 D66 -3.00716 0.00000 0.00002 -0.00003 -0.00001 -3.00717 D67 -0.03643 0.00000 -0.00000 -0.00001 -0.00002 -0.03644 D68 3.05097 0.00000 -0.00001 0.00001 -0.00000 3.05097 D69 3.06399 0.00000 0.00002 0.00003 0.00005 3.06404 D70 -0.03885 -0.00000 0.00000 0.00003 0.00003 -0.03881 D71 0.07810 0.00000 0.00011 0.00000 0.00011 0.07821 D72 -3.12213 -0.00000 0.00009 -0.00011 -0.00001 -3.12214 D73 -3.06789 0.00000 0.00007 0.00008 0.00016 -3.06773 D74 0.01507 -0.00000 0.00006 -0.00002 0.00003 0.01511 D75 0.00351 0.00001 0.00002 0.00012 0.00014 0.00365 D76 3.13514 0.00000 0.00003 0.00008 0.00011 3.13525 D77 -3.13060 0.00000 -0.00006 -0.00002 -0.00007 -3.13067 D78 0.00103 -0.00000 -0.00005 -0.00005 -0.00010 0.00093 D79 -3.08450 -0.00000 -0.00054 -0.00003 -0.00056 -3.08507 D80 0.05742 -0.00000 -0.00052 -0.00003 -0.00055 0.05687 D81 0.06760 0.00000 -0.00054 0.00001 -0.00053 0.06707 D82 -3.07366 0.00000 -0.00052 0.00001 -0.00052 -3.07418 D83 -3.13884 -0.00000 0.00000 -0.00002 -0.00001 -3.13886 D84 0.00764 -0.00000 -0.00004 -0.00002 -0.00006 0.00758 D85 0.00242 -0.00000 -0.00002 -0.00001 -0.00002 0.00239 D86 -3.13428 -0.00000 -0.00006 -0.00001 -0.00007 -3.13435 D87 3.13908 0.00000 -0.00000 0.00001 0.00001 3.13909 D88 -0.00124 0.00000 -0.00001 0.00001 0.00000 -0.00124 D89 -0.00219 0.00000 0.00002 0.00001 0.00002 -0.00216 D90 3.14067 0.00000 0.00001 0.00000 0.00002 3.14069 D91 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D92 -3.14089 -0.00000 -0.00001 -0.00000 -0.00001 -3.14089 D93 3.13599 0.00000 0.00005 0.00001 0.00005 3.13605 D94 -0.00408 0.00000 0.00003 0.00001 0.00004 -0.00404 D95 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00103 D96 3.14098 0.00000 -0.00000 0.00001 0.00001 3.14099 D97 3.13903 0.00000 0.00002 0.00001 0.00003 3.13906 D98 -0.00213 0.00000 0.00001 0.00001 0.00002 -0.00211 D99 0.00127 -0.00000 -0.00000 -0.00001 -0.00001 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00001 -0.00001 -3.14102 D101 -3.14075 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D102 0.00015 -0.00000 0.00001 -0.00001 -0.00000 0.00015 D103 0.00036 0.00000 -0.00001 0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 -0.00001 0.00000 -0.00001 -3.14055 D106 -0.00023 -0.00000 -0.00001 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001431 0.000006 NO RMS Displacement 0.000282 0.000004 NO Predicted change in Energy=-1.583986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191136 5.353853 7.722308 2 9 0 -0.346032 7.428735 1.438942 3 9 0 2.936507 10.161229 4.811701 4 8 0 2.707456 5.928350 5.037413 5 1 0 1.761117 5.737293 4.981323 6 7 0 5.191898 6.073100 1.648898 7 7 0 4.918927 8.139919 2.529241 8 7 0 4.746870 7.191646 3.478057 9 7 0 1.872159 7.726409 8.747229 10 7 0 -0.086798 9.146508 15.956223 11 6 0 5.183552 7.418526 1.454843 12 6 0 4.909052 5.969704 2.935088 13 6 0 4.400451 7.547547 4.831679 14 6 0 2.896012 7.320737 5.129696 15 6 0 2.003787 8.102937 4.110568 16 6 0 1.188433 7.401700 3.216255 17 6 0 0.433781 8.116721 2.297588 18 6 0 0.417767 9.512909 2.281181 19 6 0 1.252787 10.204845 3.143111 20 6 0 2.036106 9.495448 4.014402 21 6 0 2.543199 7.843073 6.467589 22 6 0 2.192729 7.121566 7.592121 23 6 0 1.765759 5.502016 9.344411 24 6 0 1.638662 6.848645 9.728995 25 6 0 1.271187 7.318873 11.073808 26 6 0 1.085911 6.426668 12.138969 27 6 0 0.736622 6.892319 13.397009 28 6 0 0.568024 8.267928 13.606478 29 6 0 0.753078 9.169574 12.548296 30 6 0 1.101752 8.693435 11.295210 31 6 0 0.207018 8.752325 14.902482 32 1 0 5.384276 7.881318 0.497832 33 1 0 4.813887 5.058992 3.508235 34 1 0 1.163309 6.319109 3.178805 35 1 0 -0.291685 10.011343 1.620314 36 1 0 2.553365 8.920899 6.593453 37 1 0 1.618876 4.618983 9.951727 38 1 0 1.216478 5.359174 11.999697 39 1 0 0.595347 6.197177 14.217141 40 1 0 0.622500 10.233488 12.713295 41 1 0 1.246070 9.382785 10.471059 42 1 0 4.655452 8.595600 4.972521 43 1 0 4.978216 6.932589 5.525806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086822 0.000000 3 F 5.669045 5.442158 0.000000 4 O 2.793796 4.952166 4.245077 0.000000 5 H 2.800883 4.455280 4.580559 0.967061 0.000000 6 N 6.812356 5.705305 5.639407 4.204217 4.794589 7 N 6.493917 5.423498 3.636662 4.009061 4.664449 8 N 5.284214 5.491071 3.724842 2.861244 3.645501 9 N 2.604080 7.643301 4.748639 4.206362 4.260395 10 N 9.347223 14.620855 11.591825 11.721127 11.639844 11 C 7.245588 5.529617 4.882635 4.602878 5.193811 12 C 5.539297 5.655364 4.998149 3.044422 3.761727 13 C 4.248424 5.835571 2.995808 2.351672 3.203982 14 C 3.329732 4.913673 2.858523 1.408124 1.953790 15 C 4.542822 3.621296 2.366034 2.466379 2.532464 16 C 5.050109 2.348225 3.635410 2.791918 2.492725 17 C 6.336350 1.348594 4.094437 4.179140 3.824386 18 C 7.074493 2.374139 3.628760 5.068388 4.832249 19 C 6.736592 3.628664 2.370866 4.898250 4.857616 20 C 5.561063 4.071717 1.374653 3.771135 3.890281 21 C 2.809713 5.814347 2.875848 2.395528 2.693501 22 C 1.772501 6.663428 4.186107 2.866224 2.986431 23 C 1.683483 8.406446 6.604875 4.429309 4.369429 24 C 2.562504 8.544033 6.069382 4.899001 4.877550 25 C 3.992513 9.770266 7.075751 6.358812 6.313462 26 C 4.677537 10.841826 8.429739 7.301358 7.222398 27 C 6.056792 12.018954 9.446310 8.642701 8.556135 28 C 6.763859 12.230645 9.302817 9.136721 9.067573 29 C 6.318062 11.298509 8.099731 8.410618 8.369933 30 C 5.010509 10.041991 6.896132 7.027376 7.002765 31 C 8.187872 13.539744 10.547937 10.561563 10.484991 32 H 8.293207 5.824685 5.458850 5.620253 6.150270 33 H 4.972341 6.043379 5.590743 2.744306 3.456803 34 H 4.757265 2.556659 4.535688 2.447756 1.986191 35 H 8.067896 2.589539 4.541876 6.110830 5.811873 36 H 3.758901 6.099347 2.204508 3.376441 3.655402 37 H 2.416160 9.177314 7.672843 5.200955 5.096643 38 H 4.387031 10.874469 8.813938 7.142855 7.049623 39 H 6.740964 12.871880 10.471725 9.423411 9.320453 40 H 7.154118 11.658290 8.233774 9.044358 9.016407 41 H 4.968005 9.377219 5.957507 6.602521 6.609999 42 H 4.913563 6.233987 2.330628 3.303502 4.067821 43 H 3.883920 6.730248 3.886212 2.530489 3.474899 6 7 8 9 10 6 N 0.000000 7 N 2.263019 0.000000 8 N 2.189753 1.352434 0.000000 9 N 8.008771 6.936654 6.026119 0.000000 10 N 15.556671 14.365039 13.523700 7.604195 0.000000 11 C 1.359374 1.320895 2.082201 8.014925 15.525867 12 C 1.320976 2.207859 1.346945 6.788941 14.303865 13 C 3.595897 2.433299 1.441861 4.664310 12.101552 14 C 4.352430 3.394940 2.484000 3.781453 11.377358 15 C 4.510444 3.316625 2.958889 4.653787 12.073903 16 C 4.499946 3.864394 3.574232 5.582525 12.921971 17 C 5.218895 4.491184 4.566401 6.619603 13.707289 18 C 5.918141 4.712438 5.055879 6.864155 13.689252 19 C 5.900896 4.252215 4.626032 6.158929 12.926345 20 C 5.221791 3.514800 3.597696 5.055298 12.134067 21 C 5.776521 4.608990 3.770653 2.379215 9.932270 22 C 6.739154 5.839688 4.842940 1.342712 8.902518 23 C 8.443073 7.959117 6.793819 2.305617 7.773696 24 C 8.860865 8.016483 6.989480 1.337481 6.858261 25 C 10.283620 9.326830 8.354160 2.437256 5.387240 26 C 11.270569 10.486855 9.433939 3.716371 4.831584 27 C 12.591216 11.711386 10.703144 4.858560 3.508413 28 C 13.006967 11.901762 11.009362 5.060268 2.592681 29 C 12.169148 10.899356 10.106028 4.217010 3.509970 30 C 10.800315 9.577026 8.755007 2.832115 4.831456 31 C 14.411272 13.254216 12.392072 6.458509 1.162789 32 H 2.152118 2.100011 3.124689 8.967247 16.446739 33 H 2.151382 3.234436 2.133920 6.573883 13.988456 34 H 4.316326 4.223973 3.700377 5.787081 13.146078 35 H 6.751315 5.610602 6.065389 7.790768 14.363433 36 H 6.286528 4.766931 4.184193 2.555308 9.730510 37 H 9.155213 8.853284 7.636187 3.342315 7.711146 38 H 11.110927 10.541831 9.404252 4.075814 5.629966 39 H 13.382989 12.612478 11.556471 5.821403 3.491172 40 H 12.673164 11.249768 10.561858 4.855591 3.493023 41 H 10.215385 8.837821 8.121500 2.471266 5.649725 42 H 4.206810 2.499337 2.052527 4.769763 11.976399 43 H 3.976782 3.231187 2.076995 4.544811 11.804635 11 12 13 14 15 11 C 0.000000 12 C 2.089393 0.000000 13 C 3.468849 2.518992 0.000000 14 C 4.329775 3.270157 1.550354 0.000000 15 C 4.199071 3.791174 2.563681 1.564137 0.000000 16 C 4.366215 3.996582 3.598322 2.565859 1.398689 17 C 4.874220 5.004412 4.741313 3.836276 2.398334 18 C 5.270861 5.757911 5.121471 4.365932 2.801810 19 C 5.105363 5.598925 4.451997 3.868435 2.432692 20 C 4.557561 4.674357 3.170550 2.590886 1.396202 21 C 5.681490 4.646002 2.492574 1.478942 2.431881 22 C 6.833695 5.512998 3.560272 2.568620 3.622154 23 C 8.809063 7.153911 5.611644 4.727476 5.849321 24 C 9.019568 7.591124 5.665655 4.791383 5.768301 25 C 10.384653 9.016267 6.986327 6.162184 7.045436 26 C 11.485861 9.976805 8.101792 7.294226 8.252733 27 C 12.754114 11.300981 9.339050 8.555406 9.450360 28 C 13.026389 11.747549 9.602268 8.841523 9.605256 29 C 12.073110 10.951030 8.687951 7.940150 8.596351 30 C 10.729367 9.581539 7.346545 6.566371 7.265084 31 C 14.400830 13.155631 10.975311 10.236575 10.959722 32 H 1.081821 3.133740 4.456629 5.287710 4.952644 33 H 3.149679 1.080255 2.848744 3.379774 4.186295 34 H 4.510335 3.769891 3.836684 2.794905 2.180970 35 H 6.060388 6.716483 6.196716 5.451287 3.887489 36 H 5.964924 5.257608 2.898563 2.195565 2.671294 37 H 9.630234 7.866570 6.521392 5.672965 6.812139 38 H 11.453059 9.806884 8.142920 7.339310 8.389663 39 H 13.616885 12.080749 10.217104 9.441244 10.380676 40 H 12.469160 11.496421 9.143690 8.435872 8.969622 41 H 10.032658 9.047509 6.717204 5.958566 6.532074 42 H 3.746792 3.333283 1.087785 2.178442 2.831432 43 H 4.105002 2.764733 1.092611 2.154794 3.495689 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434234 1.396376 0.000000 19 C 2.804838 2.397069 1.385264 0.000000 20 C 2.395698 2.723194 2.371367 1.369664 0.000000 21 C 3.549841 4.681179 4.983155 4.277298 3.000936 22 C 4.498365 5.667126 6.088933 5.493978 4.296501 23 C 6.441769 7.633384 8.233685 7.799734 6.665552 24 C 6.551668 7.634499 8.003676 7.401814 6.310318 25 C 7.858424 8.852109 9.102330 8.439498 7.426829 26 C 8.976414 10.006714 10.351198 9.758480 8.736640 27 C 10.203497 11.170856 11.425008 10.788034 9.823353 28 C 10.444711 11.310697 11.394512 10.663142 9.781104 29 C 9.507991 10.309581 10.278325 9.475178 8.635955 30 C 8.182030 9.040796 9.077010 8.292400 7.384201 31 C 11.804883 12.622946 12.645954 11.894800 11.065627 32 H 5.022445 5.272754 5.523462 5.428211 5.116828 33 H 4.326366 5.477290 6.377218 6.268536 5.258747 34 H 1.083530 2.130766 3.400283 3.886930 3.398401 35 H 3.398237 2.138830 1.090185 2.177555 3.378818 36 H 3.946703 4.857344 4.848396 3.904469 2.692428 37 H 7.300368 8.498498 9.177716 8.814371 7.694533 38 H 9.017846 10.116699 10.599104 10.095591 9.030254 39 H 11.082513 12.074208 12.389219 11.795243 10.818977 40 H 9.926382 10.630299 10.458975 9.590959 8.843852 41 H 7.520651 8.310738 8.232687 7.373917 6.505788 42 H 4.065720 5.020667 5.103209 4.185037 2.930647 43 H 4.462795 5.698724 6.163063 5.501247 4.184328 21 22 23 24 25 21 C 0.000000 22 C 1.381294 0.000000 23 C 3.789599 2.423997 0.000000 24 C 3.527583 2.224344 1.406225 0.000000 25 C 4.807291 3.606981 2.556635 1.471283 0.000000 26 C 6.024487 4.730936 3.021048 2.508301 1.401758 27 C 7.223885 5.989117 4.406316 3.777553 2.421771 28 C 7.419269 6.334533 5.220159 4.265619 2.794559 29 C 6.476043 5.552532 4.974071 3.757583 2.422323 30 C 5.109483 4.168198 3.798905 2.478821 1.402550 31 C 8.799540 7.748794 6.624677 5.695487 4.224451 32 H 6.611444 7.816146 9.849706 10.015509 11.361563 33 H 4.654558 5.272836 6.599113 7.209908 8.654229 34 H 3.878488 4.602282 6.248622 6.588730 7.958783 35 H 6.019471 7.084180 9.177623 8.915134 9.952914 36 H 1.085197 2.089257 4.458346 3.868145 4.927885 37 H 4.836151 3.487115 1.081738 2.240847 2.944378 38 H 6.207589 4.846217 2.715264 2.748244 2.168106 39 H 8.158348 6.877282 5.059309 4.653640 3.405217 40 H 6.957873 6.194844 5.919733 4.625558 3.406419 41 H 4.481186 3.781211 4.074282 2.669579 2.150272 42 H 2.695021 3.885882 6.085557 5.897196 7.092882 43 H 2.765004 3.473371 5.191161 5.369028 6.683682 26 27 28 29 30 26 C 0.000000 27 C 1.386181 0.000000 28 C 2.410815 1.401643 0.000000 29 C 2.793182 2.430325 1.402483 0.000000 30 C 2.418763 2.791934 2.409954 1.385101 0.000000 31 C 3.717276 2.450827 1.429893 2.452442 3.717045 32 H 12.494320 13.746548 13.970768 12.973870 11.644009 33 H 9.500416 10.852328 11.414865 10.728922 9.360882 34 H 8.961144 10.243160 10.624906 9.802082 8.456787 35 H 11.197757 12.226049 12.142764 11.010036 9.863172 36 H 6.255187 7.328306 7.317819 6.225997 4.925997 37 H 2.887179 4.220947 5.270322 5.310335 4.321288 38 H 1.084429 2.129149 3.385718 3.877480 3.409803 39 H 2.147584 1.084341 2.159089 3.412487 3.876264 40 H 3.877690 3.412316 2.159669 1.084521 2.147652 41 H 3.397970 3.875970 3.396101 2.145557 1.084092 42 H 8.294809 9.446184 9.558224 8.541097 7.253603 43 H 7.690248 8.941397 9.302160 8.495367 7.170327 31 32 33 34 35 31 C 0.000000 32 H 15.331556 0.000000 33 H 12.833270 4.165741 0.000000 34 H 12.011646 5.238767 3.875970 0.000000 35 H 13.351023 6.165509 7.359137 4.263624 0.000000 36 H 8.635608 6.800837 5.435334 4.512359 5.832279 37 H 6.602109 10.686310 7.205574 6.997889 10.106445 38 H 4.578061 12.490983 9.226938 8.873130 11.473832 39 H 2.673813 14.628384 11.565993 11.053610 13.191464 40 H 2.675633 13.320088 11.361173 10.320917 11.132803 41 H 4.595065 10.901579 8.938983 7.910116 9.005302 42 H 10.881969 4.589578 3.831036 4.538160 6.141317 43 H 10.676976 5.132787 2.758253 4.520873 7.245927 36 37 38 39 40 36 H 0.000000 37 H 5.536945 0.000000 38 H 6.610645 2.214495 0.000000 39 H 8.329052 4.661766 2.450532 0.000000 40 H 6.550084 6.335747 4.961952 4.307446 0.000000 41 H 4.118032 4.806506 4.304306 4.960309 2.477934 42 H 2.674324 7.058808 8.466534 10.377855 8.880707 43 H 3.312574 6.018863 7.650984 9.761642 9.029296 41 42 43 41 H 0.000000 42 H 6.517474 0.000000 43 H 6.662425 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148693 0.0583635 0.0552007 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6110611432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.000537 -0.000256 0.000137 Rot= 1.000000 0.000004 -0.000001 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2554 663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2363 1845. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721178 A.U. after 7 cycles NFock= 7 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 -0.000008165 -0.000002944 0.000004069 2 9 -0.000000469 -0.000000413 -0.000001681 3 9 0.000000110 -0.000001870 0.000002192 4 8 0.000000078 -0.000011654 -0.000005373 5 1 -0.000001831 0.000001486 0.000003369 6 7 -0.000004576 -0.000002359 -0.000006400 7 7 -0.000003186 -0.000005214 -0.000006749 8 7 0.000000781 -0.000004795 0.000000156 9 7 0.000001513 -0.000001382 -0.000005788 10 7 0.000002699 0.000000127 0.000000332 11 6 0.000003043 0.000009270 -0.000000248 12 6 -0.000000155 0.000002183 0.000004314 13 6 -0.000004355 -0.000004484 0.000006289 14 6 -0.000016795 0.000027781 -0.000005483 15 6 0.000013582 -0.000023199 0.000010381 16 6 0.000001160 0.000007971 -0.000003701 17 6 -0.000004358 0.000006127 -0.000001090 18 6 -0.000001283 -0.000005590 0.000001100 19 6 0.000000962 0.000002025 0.000005536 20 6 -0.000000077 0.000007119 -0.000008833 21 6 0.000002315 -0.000008683 -0.000002133 22 6 0.000007399 0.000007058 0.000006652 23 6 0.000007922 -0.000000187 -0.000010486 24 6 -0.000005764 0.000001410 0.000012274 25 6 0.000001135 0.000003893 -0.000001892 26 6 0.000002796 -0.000001227 -0.000005839 27 6 -0.000000165 0.000005959 0.000004880 28 6 0.000003024 -0.000004138 -0.000003439 29 6 0.000000786 0.000002027 0.000003834 30 6 0.000003164 -0.000005920 -0.000003032 31 6 0.000001440 0.000001321 0.000003444 32 1 -0.000001113 -0.000001575 -0.000002435 33 1 -0.000002168 0.000000067 0.000001910 34 1 -0.000002298 -0.000000703 0.000004269 35 1 -0.000002784 -0.000000094 -0.000000362 36 1 -0.000003570 0.000001458 -0.000000035 37 1 0.000000005 -0.000001520 0.000000423 38 1 0.000000676 -0.000000551 -0.000000152 39 1 0.000001486 -0.000000046 0.000000242 40 1 0.000001966 -0.000000299 0.000000525 41 1 0.000001202 0.000000885 -0.000000162 42 1 0.000002840 0.000000954 -0.000001029 43 1 0.000001027 -0.000000276 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027781 RMS 0.000005485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015902 RMS 0.000002371 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.48D-08 DEPred=-1.58D-08 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.48D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00286 0.00482 0.00887 0.01139 Eigenvalues --- 0.01180 0.01489 0.01547 0.01710 0.01785 Eigenvalues --- 0.01805 0.01855 0.02016 0.02062 0.02064 Eigenvalues --- 0.02078 0.02127 0.02132 0.02167 0.02170 Eigenvalues --- 0.02172 0.02198 0.02200 0.02206 0.02263 Eigenvalues --- 0.02291 0.02334 0.02378 0.02464 0.02482 Eigenvalues --- 0.02519 0.02582 0.03793 0.04564 0.04750 Eigenvalues --- 0.05504 0.06446 0.06583 0.07141 0.07481 Eigenvalues --- 0.08054 0.08456 0.09496 0.11794 0.12854 Eigenvalues --- 0.15351 0.15839 0.15938 0.15971 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16025 0.16080 Eigenvalues --- 0.16470 0.17959 0.20241 0.21313 0.22043 Eigenvalues --- 0.22354 0.22995 0.23515 0.23618 0.23812 Eigenvalues --- 0.23859 0.23993 0.24270 0.24889 0.24973 Eigenvalues --- 0.25029 0.25074 0.25417 0.25850 0.26588 Eigenvalues --- 0.27481 0.28266 0.31730 0.32682 0.34314 Eigenvalues --- 0.34559 0.34731 0.34964 0.35212 0.35316 Eigenvalues --- 0.35359 0.35389 0.35444 0.35525 0.35743 Eigenvalues --- 0.35829 0.35893 0.36531 0.37202 0.39109 Eigenvalues --- 0.40043 0.40232 0.41298 0.41681 0.42363 Eigenvalues --- 0.43202 0.44345 0.45151 0.45488 0.46325 Eigenvalues --- 0.46510 0.46620 0.46952 0.47213 0.48918 Eigenvalues --- 0.49388 0.50166 0.51411 0.52108 0.52648 Eigenvalues --- 0.53681 0.54431 0.54859 0.55972 0.56890 Eigenvalues --- 0.60190 0.65751 1.26660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.98748912D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50688 -0.69943 0.19255 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050760 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 0.00000 0.00002 0.00002 0.00004 3.34958 R2 3.18132 -0.00001 -0.00001 -0.00001 -0.00002 3.18130 R3 2.54847 0.00000 0.00000 -0.00000 -0.00000 2.54847 R4 2.59772 0.00000 0.00001 0.00002 0.00003 2.59775 R5 1.82748 0.00000 -0.00000 -0.00000 -0.00001 1.82748 R6 2.66097 0.00001 0.00002 0.00004 0.00005 2.66102 R7 2.56884 0.00000 0.00000 0.00001 0.00001 2.56886 R8 2.49628 0.00001 -0.00000 -0.00000 -0.00000 2.49628 R9 2.55573 0.00000 0.00000 0.00000 0.00001 2.55574 R10 2.49613 -0.00000 -0.00000 -0.00001 -0.00001 2.49612 R11 2.54536 -0.00000 -0.00000 -0.00000 -0.00000 2.54536 R12 2.72472 0.00000 0.00000 0.00000 0.00000 2.72473 R13 2.53736 -0.00000 -0.00000 -0.00001 -0.00001 2.53735 R14 2.52747 0.00000 -0.00000 0.00000 0.00000 2.52748 R15 2.19735 -0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92974 0.00000 0.00000 0.00000 0.00000 2.92975 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06474 0.00000 -0.00000 -0.00000 -0.00000 2.06473 R21 2.95579 -0.00002 -0.00003 -0.00005 -0.00008 2.95571 R22 2.79480 -0.00000 0.00001 0.00000 0.00001 2.79481 R23 2.64314 -0.00000 -0.00000 -0.00001 -0.00001 2.64313 R24 2.63844 0.00001 0.00000 0.00001 0.00002 2.63845 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R27 2.63877 -0.00000 0.00000 0.00000 0.00000 2.63877 R28 2.61777 0.00000 0.00001 0.00001 0.00001 2.61778 R29 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R30 2.58829 -0.00000 -0.00000 -0.00001 -0.00002 2.58827 R31 2.61027 -0.00000 -0.00000 -0.00001 -0.00001 2.61026 R32 2.05072 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65738 0.00000 0.00000 0.00000 0.00000 2.65738 R34 2.04419 0.00000 -0.00000 0.00000 0.00000 2.04419 R35 2.78032 -0.00001 -0.00000 -0.00000 -0.00001 2.78031 R36 2.64894 -0.00000 -0.00000 -0.00000 -0.00000 2.64894 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61950 0.00000 0.00000 0.00001 0.00001 2.61951 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64872 -0.00000 -0.00000 -0.00000 -0.00000 2.64872 R41 2.04911 0.00000 -0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R43 2.70211 0.00000 -0.00000 -0.00000 -0.00000 2.70210 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 R45 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55402 -0.00000 -0.00000 -0.00001 -0.00001 1.55401 A2 1.90730 -0.00000 -0.00000 -0.00001 -0.00001 1.90729 A3 1.78764 0.00000 0.00000 -0.00001 -0.00000 1.78764 A4 1.78564 0.00000 0.00000 0.00000 0.00001 1.78565 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00001 1.91554 A6 2.11311 0.00000 -0.00000 0.00000 0.00000 2.11311 A7 2.25402 -0.00000 0.00000 0.00000 0.00001 2.25403 A8 1.95792 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01048 -0.00000 -0.00000 0.00000 -0.00000 2.01048 A10 2.15142 0.00000 -0.00000 -0.00001 -0.00001 2.15141 A11 2.12126 0.00000 0.00000 0.00001 0.00001 2.12127 A12 1.92545 0.00000 0.00000 0.00001 0.00001 1.92546 A13 2.21611 0.00000 0.00001 0.00001 0.00002 2.21613 A14 2.14162 -0.00000 -0.00001 -0.00002 -0.00003 2.14160 A15 1.95788 0.00000 -0.00000 0.00000 0.00000 1.95789 A16 1.87869 -0.00000 -0.00000 -0.00000 -0.00001 1.87868 A17 1.90757 -0.00000 0.00001 0.00000 0.00001 1.90757 A18 1.92148 0.00000 -0.00000 0.00002 0.00002 1.92150 A19 1.88459 0.00000 0.00000 -0.00001 -0.00000 1.88459 A20 1.91353 -0.00000 -0.00000 -0.00001 -0.00001 1.91352 A21 1.83589 0.00000 -0.00001 -0.00003 -0.00004 1.83585 A22 1.95564 -0.00000 -0.00001 -0.00000 -0.00001 1.95562 A23 1.95690 -0.00000 0.00001 -0.00003 -0.00002 1.95687 A24 1.93385 -0.00000 -0.00000 0.00002 0.00002 1.93386 A25 1.93234 -0.00000 -0.00002 -0.00001 -0.00003 1.93231 A26 1.85117 0.00001 0.00003 0.00006 0.00008 1.85126 A27 2.09256 0.00000 0.00001 0.00002 0.00003 2.09259 A28 2.12991 -0.00000 -0.00000 0.00000 -0.00000 2.12991 A29 2.05950 -0.00000 -0.00001 -0.00002 -0.00002 2.05948 A30 2.07384 0.00000 0.00000 0.00001 0.00002 2.07386 A31 2.13712 -0.00000 -0.00002 -0.00003 -0.00005 2.13707 A32 2.07082 0.00000 0.00002 0.00002 0.00004 2.07085 A33 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 A34 2.08975 0.00000 0.00000 0.00001 0.00001 2.08975 A35 2.12862 -0.00000 -0.00000 -0.00001 -0.00001 2.12861 A36 2.07740 0.00000 0.00001 0.00000 0.00001 2.07740 A37 2.06204 -0.00000 -0.00001 -0.00001 -0.00002 2.06202 A38 2.14252 0.00000 0.00000 0.00001 0.00002 2.14254 A39 2.07355 -0.00000 -0.00001 -0.00001 -0.00002 2.07353 A40 2.04683 -0.00000 -0.00001 -0.00001 -0.00003 2.04680 A41 2.08600 0.00000 0.00000 0.00000 0.00000 2.08600 A42 2.14974 0.00000 0.00001 0.00001 0.00003 2.14977 A43 2.23004 0.00000 0.00001 -0.00001 0.00000 2.23004 A44 2.04145 0.00000 -0.00001 0.00000 -0.00001 2.04144 A45 2.01169 -0.00000 -0.00000 0.00001 0.00001 2.01170 A46 1.96692 0.00000 -0.00000 0.00000 -0.00000 1.96692 A47 2.19070 -0.00000 0.00000 -0.00002 -0.00002 2.19068 A48 2.12427 0.00000 -0.00000 0.00002 0.00002 2.12429 A49 1.95049 0.00000 0.00000 0.00001 0.00002 1.95050 A50 2.09835 -0.00000 0.00001 -0.00001 0.00000 2.09835 A51 2.23432 -0.00000 -0.00001 -0.00001 -0.00002 2.23430 A52 1.99538 -0.00000 0.00000 -0.00001 -0.00001 1.99537 A53 2.09994 -0.00000 0.00001 0.00000 0.00001 2.09996 A54 2.18782 0.00000 -0.00001 0.00001 -0.00000 2.18782 A55 2.12251 -0.00000 -0.00001 -0.00000 -0.00001 2.12249 A56 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A57 2.08044 0.00000 0.00001 0.00000 0.00001 2.08045 A58 2.10496 -0.00000 -0.00000 -0.00000 -0.00001 2.10496 A59 2.10953 0.00000 -0.00000 0.00000 -0.00000 2.10953 A60 2.06869 0.00000 0.00001 0.00000 0.00001 2.06869 A61 2.08935 0.00000 -0.00000 -0.00000 -0.00000 2.08935 A62 2.09891 -0.00000 -0.00000 -0.00000 -0.00000 2.09890 A63 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A64 2.09708 0.00000 0.00000 0.00000 0.00001 2.09709 A65 2.09243 -0.00000 -0.00000 -0.00000 -0.00001 2.09242 A66 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A67 2.08841 -0.00000 -0.00000 -0.00000 -0.00001 2.08841 A68 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10612 -0.00000 -0.00000 0.00000 -0.00000 2.10612 A71 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A72 2.09750 -0.00000 0.00000 -0.00000 0.00000 2.09750 A73 3.14186 -0.00000 0.00000 -0.00000 0.00000 3.14186 A74 3.14132 0.00000 -0.00001 0.00001 0.00000 3.14132 D1 -0.00666 -0.00000 0.00013 -0.00020 -0.00007 -0.00673 D2 3.08076 -0.00000 0.00006 -0.00012 -0.00006 3.08070 D3 0.00167 0.00000 -0.00015 0.00019 0.00005 0.00172 D4 3.13664 0.00000 -0.00007 0.00006 -0.00001 3.13663 D5 -2.88378 -0.00000 -0.00005 -0.00020 -0.00025 -2.88404 D6 -0.78131 -0.00000 -0.00007 -0.00019 -0.00026 -0.78157 D7 1.29806 0.00000 -0.00003 -0.00015 -0.00018 1.29788 D8 0.00215 -0.00000 0.00012 -0.00015 -0.00003 0.00212 D9 3.13612 -0.00000 0.00000 -0.00000 0.00000 3.13612 D10 -0.00446 0.00000 -0.00009 0.00012 0.00003 -0.00443 D11 3.13900 0.00000 -0.00003 0.00004 0.00001 3.13900 D12 -0.00376 -0.00000 0.00003 -0.00004 -0.00001 -0.00377 D13 -3.11431 -0.00000 0.00002 -0.00005 -0.00003 -3.11434 D14 0.00098 0.00000 -0.00010 0.00012 0.00003 0.00100 D15 -3.13314 -0.00000 0.00002 -0.00002 -0.00001 -3.13315 D16 0.00546 -0.00000 0.00004 -0.00005 -0.00001 0.00545 D17 -3.13790 0.00000 -0.00002 0.00002 0.00001 -3.13790 D18 3.11277 -0.00000 0.00005 -0.00004 0.00001 3.11278 D19 -0.03060 0.00000 -0.00000 0.00003 0.00003 -0.03057 D20 1.78172 0.00000 -0.00001 0.00001 -0.00000 1.78172 D21 -0.33468 -0.00000 -0.00000 -0.00001 -0.00002 -0.33470 D22 -2.41180 0.00000 -0.00000 0.00000 -0.00000 -2.41180 D23 -1.32220 0.00000 -0.00003 -0.00000 -0.00003 -1.32222 D24 2.84459 -0.00000 -0.00002 -0.00002 -0.00004 2.84454 D25 0.76747 0.00000 -0.00002 -0.00001 -0.00003 0.76744 D26 0.00997 0.00000 -0.00008 0.00015 0.00007 0.01004 D27 -3.07979 0.00000 -0.00001 0.00007 0.00006 -3.07973 D28 -0.00883 -0.00000 -0.00003 -0.00000 -0.00004 -0.00887 D29 -3.14098 -0.00000 0.00002 -0.00006 -0.00004 -3.14102 D30 1.14105 0.00000 0.00003 -0.00006 -0.00004 1.14102 D31 -0.97573 0.00000 0.00004 -0.00005 -0.00001 -0.97573 D32 -3.02467 -0.00000 0.00002 -0.00013 -0.00010 -3.02477 D33 -3.05051 -0.00000 0.00002 -0.00005 -0.00003 -3.05055 D34 1.11589 0.00000 0.00004 -0.00004 -0.00000 1.11589 D35 -0.93305 -0.00000 0.00002 -0.00012 -0.00010 -0.93315 D36 -0.96197 0.00000 0.00002 -0.00006 -0.00004 -0.96201 D37 -3.07875 0.00000 0.00004 -0.00005 -0.00001 -3.07876 D38 1.15549 -0.00000 0.00002 -0.00012 -0.00011 1.15539 D39 -0.04206 0.00000 0.00002 -0.00002 -0.00000 -0.04206 D40 -3.12963 0.00000 0.00002 -0.00003 -0.00000 -3.12963 D41 2.00252 0.00000 -0.00000 -0.00005 -0.00005 2.00248 D42 -1.08504 0.00000 0.00000 -0.00005 -0.00005 -1.08509 D43 -2.18263 -0.00000 -0.00001 -0.00001 -0.00002 -2.18265 D44 1.01299 -0.00000 -0.00001 -0.00002 -0.00002 1.01297 D45 0.11070 0.00000 0.00019 0.00011 0.00030 0.11100 D46 -3.02648 -0.00000 0.00012 0.00007 0.00019 -3.02629 D47 -1.93370 0.00000 0.00021 0.00017 0.00038 -1.93332 D48 1.21231 0.00000 0.00014 0.00013 0.00027 1.21258 D49 2.25047 0.00000 0.00020 0.00012 0.00032 2.25079 D50 -0.88671 0.00000 0.00014 0.00008 0.00022 -0.88649 D51 -3.11129 -0.00000 -0.00000 -0.00002 -0.00002 -3.11131 D52 -0.02741 0.00000 0.00003 0.00004 0.00006 -0.02735 D53 -0.02157 -0.00000 -0.00000 -0.00001 -0.00002 -0.02158 D54 3.06231 0.00000 0.00002 0.00005 0.00007 3.06238 D55 0.05320 -0.00000 -0.00003 -0.00002 -0.00005 0.05314 D56 -3.12632 0.00000 0.00000 0.00005 0.00005 -3.12627 D57 -3.03535 -0.00000 -0.00003 -0.00003 -0.00006 -3.03541 D58 0.06832 0.00000 0.00001 0.00004 0.00005 0.06836 D59 3.13913 -0.00000 -0.00001 0.00000 -0.00001 3.13913 D60 -0.05257 -0.00000 0.00000 -0.00002 -0.00001 -0.05258 D61 0.05304 -0.00000 -0.00003 -0.00005 -0.00008 0.05295 D62 -3.13866 -0.00000 -0.00002 -0.00007 -0.00009 -3.13876 D63 -3.10968 0.00000 0.00001 0.00001 0.00001 -3.10967 D64 0.08359 0.00000 -0.00001 -0.00000 -0.00001 0.08358 D65 0.08275 0.00000 -0.00000 0.00002 0.00002 0.08277 D66 -3.00717 0.00000 -0.00002 0.00002 -0.00000 -3.00717 D67 -0.03644 0.00000 0.00000 0.00000 0.00000 -0.03644 D68 3.05097 0.00000 0.00002 0.00001 0.00003 3.05099 D69 3.06404 0.00000 0.00003 0.00004 0.00006 3.06411 D70 -0.03881 -0.00000 -0.00001 -0.00003 -0.00004 -0.03885 D71 0.07821 -0.00000 -0.00002 -0.00018 -0.00019 0.07802 D72 -3.12214 -0.00000 -0.00010 -0.00008 -0.00018 -3.12232 D73 -3.06773 -0.00000 0.00005 -0.00014 -0.00009 -3.06782 D74 0.01511 -0.00000 -0.00003 -0.00005 -0.00008 0.01503 D75 0.00365 -0.00000 0.00014 -0.00015 -0.00002 0.00364 D76 3.13525 -0.00000 0.00008 -0.00009 -0.00001 3.13524 D77 -3.13067 -0.00000 0.00006 -0.00001 0.00004 -3.13063 D78 0.00093 0.00000 -0.00000 0.00005 0.00005 0.00097 D79 -3.08507 0.00000 0.00039 0.00004 0.00044 -3.08463 D80 0.05687 0.00000 0.00038 0.00003 0.00041 0.05728 D81 0.06707 -0.00000 0.00045 -0.00002 0.00043 0.06751 D82 -3.07418 -0.00000 0.00044 -0.00003 0.00041 -3.07377 D83 -3.13886 -0.00000 -0.00000 -0.00001 -0.00001 -3.13887 D84 0.00758 -0.00000 0.00003 -0.00001 0.00002 0.00760 D85 0.00239 0.00000 0.00001 0.00000 0.00001 0.00240 D86 -3.13435 -0.00000 0.00004 0.00000 0.00004 -3.13431 D87 3.13909 0.00000 0.00000 0.00001 0.00001 3.13911 D88 -0.00124 0.00000 0.00001 0.00001 0.00002 -0.00122 D89 -0.00216 -0.00000 -0.00001 -0.00000 -0.00001 -0.00217 D90 3.14069 0.00000 -0.00001 -0.00000 -0.00001 3.14068 D91 -0.00081 -0.00000 -0.00000 -0.00000 -0.00001 -0.00081 D92 -3.14089 -0.00000 0.00001 -0.00000 0.00000 -3.14089 D93 3.13605 0.00000 -0.00003 -0.00000 -0.00003 3.13601 D94 -0.00404 0.00000 -0.00002 -0.00000 -0.00002 -0.00406 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00001 0.00001 3.14100 D97 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D98 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00001 -0.00000 -0.00001 -3.14077 D102 0.00015 -0.00000 -0.00001 -0.00000 -0.00001 0.00014 D103 0.00036 0.00000 0.00001 0.00000 0.00001 0.00036 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00001 0.00000 0.00001 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002743 0.000006 NO RMS Displacement 0.000508 0.000004 NO Predicted change in Energy=-5.525615D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190860 5.353937 7.722222 2 9 0 -0.345676 7.429013 1.438248 3 9 0 2.936353 10.161304 4.811679 4 8 0 2.706983 5.928453 5.037321 5 1 0 1.760630 5.737460 4.981285 6 7 0 5.192086 6.072801 1.649334 7 7 0 4.919123 8.139693 2.529510 8 7 0 4.746789 7.191487 3.478348 9 7 0 1.871823 7.726477 8.747188 10 7 0 -0.086251 9.146273 15.956488 11 6 0 5.183919 7.418226 1.455210 12 6 0 4.908981 5.969504 2.935475 13 6 0 4.400143 7.547497 4.831884 14 6 0 2.895622 7.320855 5.129625 15 6 0 2.003673 8.103066 4.110328 16 6 0 1.188447 7.401894 3.215858 17 6 0 0.434007 8.116956 2.297045 18 6 0 0.418069 9.513146 2.280652 19 6 0 1.252974 10.205041 3.142738 20 6 0 2.036095 9.495582 4.014141 21 6 0 2.542675 7.843188 6.467491 22 6 0 2.192341 7.121670 7.592052 23 6 0 1.765711 5.502075 9.344374 24 6 0 1.638539 6.848690 9.728986 25 6 0 1.271201 7.318866 11.073849 26 6 0 1.086660 6.426660 12.139135 27 6 0 0.737502 6.892257 13.397236 28 6 0 0.568306 8.267804 13.606628 29 6 0 0.752630 9.169451 12.548317 30 6 0 1.101180 8.693366 11.295175 31 6 0 0.207445 8.752139 14.902694 32 1 0 5.384876 7.880941 0.498211 33 1 0 4.813611 5.058844 3.508671 34 1 0 1.163237 6.319303 3.178483 35 1 0 -0.291236 10.011604 1.619644 36 1 0 2.552714 8.921020 6.593316 37 1 0 1.618953 4.619034 9.951711 38 1 0 1.217731 5.359221 11.999921 39 1 0 0.596799 6.197120 14.217468 40 1 0 0.621589 10.233315 12.713258 41 1 0 1.244940 9.382711 10.470922 42 1 0 4.655240 8.595529 4.972716 43 1 0 4.977708 6.932522 5.526160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087192 0.000000 3 F 5.669021 5.442165 0.000000 4 O 2.793769 4.952144 4.245062 0.000000 5 H 2.800880 4.455444 4.580554 0.967058 0.000000 6 N 6.812054 5.705320 5.639557 4.204168 4.794709 7 N 6.493698 5.423470 3.636837 4.009023 4.664547 8 N 5.283922 5.491049 3.724951 2.861199 3.645567 9 N 2.604090 7.643715 4.748667 4.206363 4.260349 10 N 9.347201 14.621750 11.591945 11.721123 11.639848 11 C 7.245353 5.529631 4.882818 4.602842 5.193947 12 C 5.538958 5.655376 4.998258 3.044378 3.761821 13 C 4.248140 5.835547 2.995843 2.351660 3.203995 14 C 3.329717 4.913651 2.858478 1.408151 1.953804 15 C 4.542965 3.621298 2.366036 2.466354 2.532534 16 C 5.050374 2.348226 3.635404 2.791900 2.492883 17 C 6.336668 1.348593 4.094444 4.179124 3.824535 18 C 7.074779 2.374144 3.628768 5.068370 4.832358 19 C 6.736803 3.628677 2.370873 4.898244 4.857699 20 C 5.561208 4.071703 1.374669 3.771127 3.890337 21 C 2.809714 5.814413 2.875823 2.395536 2.693417 22 C 1.772520 6.663730 4.186096 2.866230 2.986389 23 C 1.683470 8.407013 6.604857 4.429277 4.369437 24 C 2.562508 8.544601 6.069402 4.898993 4.877541 25 C 3.992508 9.770938 7.075801 6.358804 6.313456 26 C 4.677511 10.842752 8.429741 7.301330 7.222469 27 C 6.056770 12.019933 9.446344 8.642682 8.556202 28 C 6.763840 12.231451 9.302909 9.136713 9.067570 29 C 6.318057 11.299072 8.099876 8.410626 8.369863 30 C 5.010507 10.042459 6.896262 7.027381 7.002676 31 C 8.187850 13.540602 10.548046 10.561557 10.484991 32 H 8.292999 5.824701 5.459059 5.620218 6.150416 33 H 4.971912 6.043393 5.590798 2.744243 3.456849 34 H 4.757469 2.556696 4.535663 2.447691 1.986332 35 H 8.068217 2.589525 4.541897 6.110806 5.811978 36 H 3.758915 6.099301 2.204477 3.376444 3.655283 37 H 2.416150 9.177952 7.672824 5.200924 5.096674 38 H 4.386994 10.875533 8.813880 7.142807 7.049756 39 H 6.740936 12.873006 10.471731 9.423384 9.320562 40 H 7.154116 11.658712 8.233971 9.044375 9.016293 41 H 4.968011 9.377429 5.957694 6.602536 6.609834 42 H 4.913336 6.233970 2.330698 3.303510 4.067850 43 H 3.883444 6.730226 3.886212 2.530476 3.474860 6 7 8 9 10 6 N 0.000000 7 N 2.263020 0.000000 8 N 2.189757 1.352437 0.000000 9 N 8.008639 6.936591 6.025970 0.000000 10 N 15.556404 14.364913 13.523441 7.604202 0.000000 11 C 1.359381 1.320891 2.082206 8.014857 15.525718 12 C 1.320975 2.207856 1.346944 6.788762 14.303530 13 C 3.595904 2.433303 1.441862 4.664123 12.101266 14 C 4.352448 3.394945 2.484003 3.781462 11.377376 15 C 4.510482 3.316652 2.958896 4.653995 12.074252 16 C 4.499956 3.864372 3.574209 5.582828 12.922514 17 C 5.218947 4.491194 4.566405 6.619980 13.708047 18 C 5.918258 4.712515 5.055926 6.864522 13.690048 19 C 5.901039 4.252336 4.626109 6.159229 12.926975 20 C 5.221879 3.514886 3.597748 5.055536 12.134497 21 C 5.776528 4.609026 3.770651 2.379218 9.932288 22 C 6.739027 5.839610 4.842793 1.342707 8.902516 23 C 8.442713 7.958857 6.793467 2.305614 7.773673 24 C 8.860613 8.016319 6.989221 1.337482 6.858248 25 C 10.283359 9.326672 8.353896 2.437262 5.387231 26 C 11.270122 10.486522 9.433490 3.716357 4.831583 27 C 12.590791 11.711086 10.702723 4.858555 3.508407 28 C 13.006700 11.901620 11.009098 5.060272 2.592681 29 C 12.169052 10.899383 10.105938 4.217031 3.509970 30 C 10.800237 9.577063 8.754936 2.832138 4.831454 31 C 14.411004 13.254082 12.391811 6.458514 1.162790 32 H 2.152121 2.100013 3.124695 8.967219 16.446660 33 H 2.151392 3.234427 2.133905 6.573616 13.987990 34 H 4.316327 4.223940 3.700333 5.787288 13.146497 35 H 6.751434 5.610682 6.065437 7.791182 14.364398 36 H 6.286620 4.767063 4.184289 2.555329 9.730563 37 H 9.154789 8.852979 7.635791 3.342308 7.711094 38 H 11.110325 10.541348 9.403651 4.075783 5.629969 39 H 13.382455 12.612076 11.555946 5.821391 3.491167 40 H 12.673189 11.249924 10.561892 4.855619 3.493027 41 H 10.215472 8.838028 8.121607 2.471306 5.649726 42 H 4.206807 2.499335 2.052524 4.769623 11.976156 43 H 3.976790 3.231193 2.076999 4.544436 11.804071 11 12 13 14 15 11 C 0.000000 12 C 2.089395 0.000000 13 C 3.468854 2.518997 0.000000 14 C 4.329794 3.270177 1.550355 0.000000 15 C 4.199122 3.791199 2.563664 1.564095 0.000000 16 C 4.366228 3.996590 3.598296 2.565836 1.398683 17 C 4.874277 5.004452 4.741300 3.836252 2.398341 18 C 5.270994 5.757993 5.121472 4.365897 2.801817 19 C 5.105529 5.599029 4.452014 3.868403 2.432710 20 C 4.557668 4.674422 3.170562 2.590854 1.396210 21 C 5.681525 4.645991 2.492555 1.478949 2.431929 22 C 6.833617 5.512833 3.560091 2.568623 3.622310 23 C 8.808785 7.153504 5.611288 4.727448 5.849531 24 C 9.019394 7.590820 5.665368 4.791380 5.768543 25 C 10.384481 9.015950 6.986034 6.162187 7.045715 26 C 11.485512 9.976296 8.101319 7.294187 8.253059 27 C 12.753794 11.300494 9.338605 8.555383 9.450709 28 C 13.026229 11.747219 9.601976 8.841532 9.605577 29 C 12.073116 10.950874 8.687832 7.940196 8.596623 30 C 10.729383 9.581407 7.346449 6.566416 7.265327 31 C 14.400676 13.155297 10.975022 10.236589 10.960059 32 H 1.081821 3.133740 4.456636 5.287729 4.952703 33 H 3.149685 1.080255 2.848727 3.379773 4.186291 34 H 4.510342 3.769882 3.836634 2.794856 2.180936 35 H 6.060525 6.716565 6.196721 5.451253 3.887497 36 H 5.965046 5.257684 2.898655 2.195565 2.671277 37 H 9.629901 7.866106 6.521008 5.672939 6.812359 38 H 11.452558 9.806220 8.142300 7.339230 8.389998 39 H 13.616461 12.080153 10.216562 9.441201 10.381050 40 H 12.469292 11.496385 9.143695 8.435944 8.969867 41 H 10.032837 9.047549 6.717296 5.958645 6.532252 42 H 3.746785 3.333278 1.087786 2.178457 2.831438 43 H 4.105006 2.764738 1.092609 2.154791 3.495660 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434230 1.396377 0.000000 19 C 2.804843 2.397082 1.385272 0.000000 20 C 2.395682 2.723181 2.371350 1.369655 0.000000 21 C 3.549901 4.681245 4.983205 4.277343 3.000992 22 C 4.498600 5.667401 6.089184 5.494177 4.296663 23 C 6.442146 7.633864 8.234136 7.800069 6.665777 24 C 6.552057 7.634994 8.004158 7.402189 6.310589 25 C 7.858865 8.852690 9.102912 8.439956 7.427154 26 C 8.976988 10.007487 10.351961 9.759046 8.737003 27 C 10.204094 11.171672 11.425828 10.788650 9.823752 28 C 10.445213 11.311386 11.395226 10.663707 9.781495 29 C 9.508364 10.310085 10.278862 9.475637 8.636307 30 C 8.182352 9.041223 9.077461 8.292794 7.384516 31 C 11.805408 12.623675 12.646716 11.895403 11.066040 32 H 5.022461 5.272818 5.523619 5.428405 5.116949 33 H 4.326365 5.477318 6.377274 6.268603 5.258777 34 H 1.083529 2.130790 3.400295 3.886938 3.398375 35 H 3.398227 2.138817 1.090186 2.177572 3.378811 36 H 3.946668 4.857302 4.848339 3.904424 2.692427 37 H 7.300778 8.499027 9.178213 8.814733 7.694768 38 H 9.018488 10.117565 10.599940 10.096182 9.030607 39 H 11.083184 12.075130 12.390139 11.795916 10.819395 40 H 9.926675 10.630694 10.459413 9.591366 8.844191 41 H 7.520823 8.310957 8.232936 7.374182 6.506049 42 H 4.065707 5.020663 5.103219 4.185064 2.930680 43 H 4.462769 5.698709 6.163055 5.501247 4.184324 21 22 23 24 25 21 C 0.000000 22 C 1.381289 0.000000 23 C 3.789582 2.423991 0.000000 24 C 3.527582 2.224343 1.406226 0.000000 25 C 4.807295 3.606978 2.556629 1.471278 0.000000 26 C 6.024456 4.730913 3.021036 2.508286 1.401756 27 C 7.223869 5.989103 4.406304 3.777543 2.421768 28 C 7.419279 6.334527 5.220138 4.265605 2.794551 29 C 6.476085 5.552543 4.974056 3.757578 2.422321 30 C 5.109525 4.168211 3.798890 2.478817 1.402549 31 C 8.799553 7.748789 6.624654 5.695472 4.224442 32 H 6.611493 7.816096 9.849465 10.015378 11.361442 33 H 4.654496 5.272599 6.598603 7.209504 8.653801 34 H 3.878486 4.602439 6.248923 6.589025 7.959120 35 H 6.019527 7.084457 9.178144 8.915687 9.953594 36 H 1.085197 2.089258 4.458348 3.868163 4.927914 37 H 4.836137 3.487113 1.081739 2.240839 2.944354 38 H 6.207523 4.846174 2.715257 2.748225 2.168104 39 H 8.158316 6.877259 5.059298 4.653627 3.405213 40 H 6.957937 6.194865 5.919715 4.625554 3.406416 41 H 4.481261 3.781238 4.074266 2.669578 2.150271 42 H 2.695051 3.885750 6.085247 5.896952 7.092631 43 H 2.764923 3.473032 5.190554 5.368502 6.683135 26 27 28 29 30 26 C 0.000000 27 C 1.386186 0.000000 28 C 2.410816 1.401642 0.000000 29 C 2.793189 2.430330 1.402485 0.000000 30 C 2.418767 2.791937 2.409952 1.385102 0.000000 31 C 3.717275 2.450821 1.429891 2.452441 3.717043 32 H 12.494027 13.746288 13.970670 12.973936 11.644077 33 H 9.499789 10.851718 11.414410 10.728646 9.360638 34 H 8.961622 10.243654 10.625291 9.802333 8.456993 35 H 11.198666 12.227032 12.143617 11.010667 9.863695 36 H 6.255177 7.328315 7.317862 6.226078 4.926079 37 H 2.887157 4.220918 5.270275 5.310290 4.321246 38 H 1.084429 2.129157 3.385722 3.877487 3.409805 39 H 2.147585 1.084340 2.159090 3.412492 3.876266 40 H 3.877696 3.412320 2.159672 1.084520 2.147652 41 H 3.397973 3.875973 3.396101 2.145558 1.084093 42 H 8.294355 9.445759 9.557974 8.541047 7.253579 43 H 7.689446 8.940627 9.301600 8.495046 7.170047 31 32 33 34 35 31 C 0.000000 32 H 15.331468 0.000000 33 H 12.832808 4.165747 0.000000 34 H 12.012051 5.238780 3.875953 0.000000 35 H 13.351942 6.165678 7.359192 4.263632 0.000000 36 H 8.635657 6.800972 5.435356 4.512279 5.832225 37 H 6.602057 10.686013 7.205000 6.998229 10.107026 38 H 4.578063 12.490536 9.226153 8.873697 11.474833 39 H 2.673809 14.628020 11.565272 11.054184 13.192577 40 H 2.675636 13.320284 11.361013 10.321086 11.133314 41 H 4.595065 10.901805 8.938913 7.910171 9.005580 42 H 10.881722 4.589575 3.831012 4.538123 6.141334 43 H 10.676413 5.132793 2.758235 4.520820 7.245922 36 37 38 39 40 36 H 0.000000 37 H 5.536949 0.000000 38 H 6.610594 2.214502 0.000000 39 H 8.329041 4.661743 2.450541 0.000000 40 H 6.550195 6.335695 4.961958 4.307450 0.000000 41 H 4.118162 4.806463 4.304305 4.960311 2.477936 42 H 2.674492 7.058467 8.465918 10.377320 8.880804 43 H 3.312633 6.018219 7.649985 9.760738 9.029141 41 42 43 41 H 0.000000 42 H 6.517674 0.000000 43 H 6.662405 1.782100 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148728 0.0583624 0.0551989 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6030346525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= -0.000599 0.000352 -0.000230 Rot= 1.000000 -0.000006 0.000001 0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2821 1305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3402. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1955 1839. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002065 0.000001856 0.000001158 2 9 -0.000001948 -0.000000264 -0.000002026 3 9 -0.000002517 -0.000004095 -0.000004036 4 8 0.000005089 -0.000000492 -0.000001544 5 1 -0.000005594 0.000001053 0.000001783 6 7 -0.000000295 0.000001301 -0.000004552 7 7 -0.000001426 -0.000002036 -0.000002738 8 7 0.000002124 -0.000002179 -0.000002872 9 7 0.000001030 0.000000370 0.000001567 10 7 0.000003315 -0.000000835 -0.000002236 11 6 -0.000001895 0.000001834 -0.000001193 12 6 -0.000003616 0.000001195 0.000006009 13 6 -0.000001524 -0.000001789 0.000003644 14 6 -0.000016048 0.000006021 -0.000001263 15 6 0.000008276 -0.000007339 0.000002357 16 6 0.000000948 0.000001712 -0.000001442 17 6 -0.000002104 0.000009421 0.000003554 18 6 -0.000000697 -0.000007409 -0.000002064 19 6 -0.000003340 0.000000203 -0.000001617 20 6 0.000004978 0.000004722 0.000007997 21 6 0.000003964 -0.000003373 -0.000003434 22 6 0.000003301 -0.000001752 0.000000128 23 6 0.000003155 -0.000003057 -0.000004810 24 6 -0.000002517 0.000003814 0.000006315 25 6 0.000001877 0.000002790 -0.000002723 26 6 0.000000926 0.000001031 -0.000001049 27 6 0.000001107 0.000004062 0.000000179 28 6 0.000003001 -0.000002726 -0.000003588 29 6 0.000001114 -0.000001228 0.000003244 30 6 0.000002533 -0.000003799 -0.000001950 31 6 0.000000457 0.000002968 0.000007009 32 1 -0.000000965 -0.000000906 -0.000002116 33 1 -0.000001750 -0.000001471 -0.000000217 34 1 -0.000002424 -0.000000395 -0.000000255 35 1 -0.000001584 0.000001618 0.000000394 36 1 -0.000002110 0.000000935 0.000001226 37 1 -0.000000727 -0.000000962 0.000000313 38 1 0.000000899 -0.000001216 -0.000000167 39 1 0.000001371 -0.000000259 0.000001146 40 1 0.000001952 0.000000570 0.000000907 41 1 0.000001358 0.000000756 -0.000000169 42 1 0.000000539 0.000001161 -0.000000699 43 1 0.000001832 -0.000001808 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016048 RMS 0.000003254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007425 RMS 0.000001605 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= -7.33D-09 DEPred=-5.53D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.27D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00290 0.00423 0.00774 0.01144 Eigenvalues --- 0.01180 0.01520 0.01537 0.01712 0.01785 Eigenvalues --- 0.01807 0.01867 0.02019 0.02063 0.02064 Eigenvalues --- 0.02079 0.02127 0.02132 0.02144 0.02169 Eigenvalues --- 0.02171 0.02190 0.02200 0.02206 0.02260 Eigenvalues --- 0.02293 0.02315 0.02406 0.02453 0.02494 Eigenvalues --- 0.02517 0.02585 0.03791 0.04562 0.04736 Eigenvalues --- 0.05502 0.06240 0.06578 0.07171 0.07445 Eigenvalues --- 0.08086 0.08456 0.09458 0.11912 0.12999 Eigenvalues --- 0.15606 0.15853 0.15911 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16011 0.16081 0.16116 Eigenvalues --- 0.16525 0.17947 0.19719 0.21708 0.22052 Eigenvalues --- 0.22348 0.22998 0.23611 0.23658 0.23848 Eigenvalues --- 0.23879 0.24014 0.24415 0.24861 0.25015 Eigenvalues --- 0.25049 0.25071 0.25322 0.25848 0.26734 Eigenvalues --- 0.27450 0.28266 0.31728 0.32595 0.34315 Eigenvalues --- 0.34436 0.34733 0.34965 0.35212 0.35317 Eigenvalues --- 0.35360 0.35415 0.35444 0.35526 0.35742 Eigenvalues --- 0.35830 0.35886 0.36458 0.37222 0.39121 Eigenvalues --- 0.39876 0.41151 0.41352 0.41695 0.42371 Eigenvalues --- 0.43096 0.44472 0.45260 0.45505 0.46377 Eigenvalues --- 0.46521 0.46647 0.46938 0.47474 0.48918 Eigenvalues --- 0.49352 0.50236 0.51492 0.52096 0.53131 Eigenvalues --- 0.53736 0.54346 0.55441 0.56659 0.58816 Eigenvalues --- 0.59977 0.64930 1.27054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.77938216D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63078 -0.51162 -0.11916 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032005 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 -0.00000 0.00003 -0.00002 0.00001 3.34959 R2 3.18130 -0.00000 -0.00002 0.00000 -0.00001 3.18128 R3 2.54847 0.00000 -0.00000 0.00001 0.00000 2.54848 R4 2.59775 -0.00001 0.00003 -0.00002 0.00001 2.59775 R5 1.82748 0.00000 -0.00000 0.00001 0.00000 1.82748 R6 2.66102 -0.00000 0.00004 -0.00002 0.00002 2.66104 R7 2.56886 -0.00000 0.00001 -0.00000 0.00001 2.56886 R8 2.49628 0.00001 -0.00000 0.00001 0.00001 2.49629 R9 2.55574 0.00000 0.00000 0.00000 0.00001 2.55574 R10 2.49612 -0.00000 -0.00001 0.00000 -0.00000 2.49612 R11 2.54536 -0.00000 -0.00000 -0.00000 -0.00000 2.54535 R12 2.72473 0.00000 0.00000 0.00000 0.00001 2.72473 R13 2.53735 0.00000 -0.00001 0.00001 -0.00000 2.53735 R14 2.52748 -0.00000 0.00000 -0.00000 0.00000 2.52748 R15 2.19735 -0.00000 0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92975 0.00000 -0.00000 0.00001 0.00001 2.92976 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R21 2.95571 -0.00001 -0.00006 0.00001 -0.00005 2.95566 R22 2.79481 -0.00000 0.00001 -0.00001 0.00000 2.79481 R23 2.64313 0.00000 -0.00001 0.00000 -0.00000 2.64312 R24 2.63845 0.00000 0.00001 -0.00000 0.00001 2.63846 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R27 2.63877 -0.00001 0.00000 -0.00001 -0.00001 2.63876 R28 2.61778 0.00000 0.00001 -0.00000 0.00001 2.61779 R29 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R30 2.58827 0.00000 -0.00001 0.00001 -0.00000 2.58827 R31 2.61026 -0.00000 -0.00001 0.00000 -0.00001 2.61025 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65738 0.00000 0.00000 0.00001 0.00001 2.65739 R34 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R35 2.78031 -0.00000 -0.00001 -0.00000 -0.00001 2.78030 R36 2.64894 -0.00000 -0.00000 0.00000 -0.00000 2.64894 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61951 0.00000 0.00001 -0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04928 R40 2.64872 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04911 0.00000 -0.00000 0.00000 -0.00000 2.04911 R42 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R43 2.70210 0.00000 -0.00000 0.00001 0.00000 2.70211 R44 2.61746 0.00000 0.00000 0.00000 0.00000 2.61747 R45 2.04945 0.00000 -0.00000 0.00000 -0.00000 2.04945 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 -0.00001 0.00001 -0.00000 1.55401 A2 1.90729 -0.00000 -0.00001 -0.00001 -0.00002 1.90727 A3 1.78764 0.00000 -0.00000 0.00001 0.00001 1.78764 A4 1.78565 0.00000 0.00001 0.00000 0.00001 1.78566 A5 1.91554 0.00000 -0.00001 0.00000 -0.00000 1.91554 A6 2.11311 0.00000 -0.00000 0.00000 0.00000 2.11312 A7 2.25403 -0.00000 0.00001 -0.00001 0.00000 2.25403 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01048 -0.00000 -0.00000 -0.00001 -0.00001 2.01047 A10 2.15141 -0.00000 -0.00000 0.00000 -0.00000 2.15141 A11 2.12127 0.00000 0.00001 0.00001 0.00001 2.12128 A12 1.92546 -0.00000 0.00000 -0.00001 -0.00000 1.92546 A13 2.21613 0.00000 0.00001 -0.00000 0.00001 2.21614 A14 2.14160 0.00000 -0.00002 0.00001 -0.00001 2.14159 A15 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A16 1.87868 -0.00000 -0.00001 -0.00001 -0.00001 1.87867 A17 1.90757 -0.00000 0.00001 -0.00000 0.00001 1.90758 A18 1.92150 -0.00000 0.00001 -0.00001 -0.00000 1.92150 A19 1.88459 0.00000 -0.00000 0.00001 0.00001 1.88460 A20 1.91352 -0.00000 -0.00001 0.00000 -0.00001 1.91351 A21 1.83585 0.00000 -0.00003 0.00001 -0.00002 1.83584 A22 1.95562 -0.00000 -0.00001 0.00001 -0.00000 1.95562 A23 1.95687 -0.00000 -0.00001 -0.00000 -0.00002 1.95686 A24 1.93386 -0.00000 0.00001 -0.00002 -0.00000 1.93386 A25 1.93231 -0.00000 -0.00002 -0.00003 -0.00004 1.93227 A26 1.85126 0.00001 0.00005 0.00003 0.00008 1.85134 A27 2.09259 0.00000 0.00002 -0.00000 0.00002 2.09260 A28 2.12991 -0.00000 -0.00000 0.00000 -0.00000 2.12991 A29 2.05948 -0.00000 -0.00002 0.00000 -0.00001 2.05946 A30 2.07386 0.00000 0.00001 0.00000 0.00001 2.07387 A31 2.13707 0.00000 -0.00004 0.00001 -0.00002 2.13705 A32 2.07085 -0.00000 0.00003 -0.00001 0.00001 2.07087 A33 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 A34 2.08975 -0.00000 0.00001 -0.00000 0.00000 2.08976 A35 2.12861 0.00000 -0.00001 0.00001 -0.00000 2.12861 A36 2.07740 -0.00000 0.00001 -0.00001 -0.00000 2.07740 A37 2.06202 0.00000 -0.00002 0.00001 -0.00000 2.06202 A38 2.14254 -0.00000 0.00001 -0.00000 0.00001 2.14254 A39 2.07353 0.00000 -0.00002 0.00002 -0.00000 2.07353 A40 2.04680 -0.00000 -0.00002 0.00001 -0.00001 2.04679 A41 2.08600 0.00000 0.00000 0.00000 0.00000 2.08600 A42 2.14977 -0.00000 0.00002 -0.00001 0.00001 2.14978 A43 2.23004 0.00000 0.00001 -0.00000 0.00000 2.23004 A44 2.04144 0.00000 -0.00001 0.00001 0.00000 2.04144 A45 2.01170 -0.00000 0.00001 -0.00001 -0.00000 2.01169 A46 1.96692 0.00000 -0.00000 -0.00000 -0.00000 1.96691 A47 2.19068 -0.00000 -0.00001 0.00001 -0.00001 2.19068 A48 2.12429 -0.00000 0.00001 -0.00000 0.00001 2.12430 A49 1.95050 0.00000 0.00001 -0.00000 0.00001 1.95051 A50 2.09835 -0.00000 -0.00000 0.00000 0.00000 2.09836 A51 2.23430 0.00000 -0.00001 0.00000 -0.00001 2.23429 A52 1.99537 -0.00000 -0.00001 -0.00000 -0.00001 1.99536 A53 2.09996 -0.00000 0.00001 -0.00000 0.00000 2.09996 A54 2.18782 0.00000 -0.00000 0.00001 0.00000 2.18782 A55 2.12249 -0.00000 -0.00001 0.00000 -0.00000 2.12249 A56 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A57 2.08045 -0.00000 0.00001 -0.00000 0.00000 2.08046 A58 2.10496 0.00000 -0.00000 0.00000 -0.00000 2.10495 A59 2.10953 -0.00000 0.00000 -0.00000 -0.00000 2.10953 A60 2.06869 0.00000 0.00000 -0.00000 0.00000 2.06870 A61 2.08935 0.00000 -0.00000 0.00000 -0.00000 2.08935 A62 2.09890 -0.00000 -0.00000 0.00000 -0.00000 2.09890 A63 2.09493 -0.00000 0.00000 -0.00000 0.00000 2.09494 A64 2.09709 -0.00000 0.00000 -0.00000 0.00000 2.09709 A65 2.09242 0.00000 -0.00000 0.00000 -0.00000 2.09242 A66 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A67 2.08841 0.00000 -0.00000 0.00000 -0.00000 2.08840 A68 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A69 2.10038 0.00000 0.00000 -0.00000 0.00000 2.10038 A70 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A71 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A72 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14132 -0.00000 0.00000 0.00000 0.00001 3.14133 D1 -0.00673 -0.00000 -0.00002 0.00002 -0.00001 -0.00673 D2 3.08070 0.00000 -0.00003 0.00003 0.00001 3.08070 D3 0.00172 0.00000 0.00001 -0.00001 -0.00000 0.00171 D4 3.13663 -0.00000 -0.00000 -0.00003 -0.00003 3.13660 D5 -2.88404 -0.00000 -0.00019 -0.00001 -0.00020 -2.88424 D6 -0.78157 -0.00000 -0.00019 -0.00003 -0.00022 -0.78179 D7 1.29788 0.00000 -0.00015 0.00001 -0.00013 1.29775 D8 0.00212 0.00000 -0.00000 0.00001 0.00001 0.00213 D9 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13613 D10 -0.00443 -0.00000 0.00000 -0.00002 -0.00001 -0.00445 D11 3.13900 -0.00000 -0.00000 -0.00001 -0.00001 3.13900 D12 -0.00377 -0.00000 0.00000 -0.00001 -0.00001 -0.00378 D13 -3.11434 0.00000 -0.00002 0.00001 -0.00001 -3.11434 D14 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D15 -3.13315 0.00000 -0.00000 0.00001 0.00001 -3.13314 D16 0.00545 0.00000 -0.00000 0.00002 0.00002 0.00546 D17 -3.13790 0.00000 0.00000 0.00001 0.00001 -3.13789 D18 3.11278 0.00000 0.00002 -0.00001 0.00001 3.11279 D19 -0.03057 -0.00000 0.00002 -0.00002 0.00000 -0.03057 D20 1.78172 -0.00000 0.00000 -0.00003 -0.00003 1.78169 D21 -0.33470 -0.00000 -0.00001 -0.00001 -0.00002 -0.33472 D22 -2.41180 0.00000 0.00000 -0.00001 -0.00001 -2.41182 D23 -1.32222 -0.00000 -0.00002 -0.00000 -0.00003 -1.32225 D24 2.84454 -0.00000 -0.00003 0.00001 -0.00002 2.84453 D25 0.76744 0.00000 -0.00002 0.00001 -0.00001 0.76743 D26 0.01004 -0.00000 0.00003 -0.00002 0.00001 0.01006 D27 -3.07973 -0.00000 0.00004 -0.00003 0.00000 -3.07972 D28 -0.00887 0.00000 -0.00002 0.00001 -0.00002 -0.00888 D29 -3.14102 -0.00000 -0.00002 0.00001 -0.00001 -3.14103 D30 1.14102 0.00000 -0.00001 0.00012 0.00011 1.14112 D31 -0.97573 0.00000 0.00001 0.00012 0.00012 -0.97561 D32 -3.02477 -0.00000 -0.00005 0.00011 0.00005 -3.02472 D33 -3.05055 0.00000 -0.00001 0.00011 0.00009 -3.05045 D34 1.11589 0.00000 0.00001 0.00010 0.00011 1.11600 D35 -0.93315 -0.00000 -0.00005 0.00009 0.00004 -0.93311 D36 -0.96201 0.00000 -0.00002 0.00011 0.00009 -0.96192 D37 -3.07876 0.00000 0.00000 0.00011 0.00011 -3.07866 D38 1.15539 -0.00000 -0.00006 0.00010 0.00004 1.15542 D39 -0.04206 -0.00000 0.00001 -0.00009 -0.00008 -0.04214 D40 -3.12963 -0.00000 0.00001 -0.00009 -0.00007 -3.12970 D41 2.00248 0.00000 -0.00002 -0.00008 -0.00010 2.00237 D42 -1.08509 0.00000 -0.00002 -0.00008 -0.00010 -1.08519 D43 -2.18265 -0.00000 -0.00000 -0.00011 -0.00011 -2.18275 D44 1.01297 -0.00000 -0.00000 -0.00010 -0.00010 1.01286 D45 0.11100 -0.00000 0.00022 -0.00002 0.00021 0.11120 D46 -3.02629 -0.00000 0.00015 -0.00002 0.00013 -3.02616 D47 -1.93332 0.00000 0.00027 -0.00001 0.00026 -1.93306 D48 1.21258 0.00000 0.00020 -0.00001 0.00019 1.21277 D49 2.25079 0.00000 0.00023 0.00001 0.00024 2.25104 D50 -0.88649 0.00000 0.00016 0.00001 0.00017 -0.88632 D51 -3.11131 -0.00000 -0.00001 -0.00000 -0.00001 -3.11132 D52 -0.02735 0.00000 0.00005 -0.00001 0.00004 -0.02731 D53 -0.02158 -0.00000 -0.00001 -0.00000 -0.00001 -0.02160 D54 3.06238 0.00000 0.00005 -0.00001 0.00004 3.06242 D55 0.05314 0.00000 -0.00004 0.00008 0.00004 0.05319 D56 -3.12627 0.00000 0.00003 -0.00002 0.00000 -3.12627 D57 -3.03541 0.00000 -0.00004 0.00009 0.00005 -3.03536 D58 0.06836 -0.00000 0.00003 -0.00002 0.00000 0.06837 D59 3.13913 -0.00000 -0.00000 -0.00001 -0.00001 3.13911 D60 -0.05258 0.00000 -0.00001 0.00003 0.00002 -0.05257 D61 0.05295 -0.00000 -0.00006 -0.00000 -0.00006 0.05289 D62 -3.13876 -0.00000 -0.00006 0.00003 -0.00003 -3.13879 D63 -3.10967 0.00000 0.00001 0.00001 0.00002 -3.10965 D64 0.08358 0.00000 -0.00001 0.00002 0.00001 0.08359 D65 0.08277 -0.00000 0.00001 -0.00003 -0.00001 0.08275 D66 -3.00717 -0.00000 -0.00000 -0.00002 -0.00002 -3.00719 D67 -0.03644 0.00000 0.00000 0.00001 0.00001 -0.03643 D68 3.05099 0.00000 0.00002 -0.00001 0.00001 3.05100 D69 3.06411 -0.00000 0.00005 -0.00009 -0.00004 3.06406 D70 -0.03885 -0.00000 -0.00002 0.00002 -0.00000 -0.03885 D71 0.07802 -0.00000 -0.00011 -0.00004 -0.00015 0.07787 D72 -3.12232 -0.00000 -0.00012 -0.00002 -0.00014 -3.12246 D73 -3.06782 -0.00000 -0.00004 -0.00004 -0.00008 -3.06789 D74 0.01503 -0.00000 -0.00005 -0.00002 -0.00006 0.01496 D75 0.00364 -0.00000 0.00001 0.00000 0.00001 0.00365 D76 3.13524 -0.00000 0.00001 0.00000 0.00001 3.13525 D77 -3.13063 0.00000 0.00002 0.00003 0.00005 -3.13058 D78 0.00097 0.00000 0.00002 0.00002 0.00004 0.00101 D79 -3.08463 -0.00000 0.00021 0.00003 0.00024 -3.08439 D80 0.05728 -0.00000 0.00019 0.00003 0.00022 0.05750 D81 0.06751 -0.00000 0.00021 0.00003 0.00024 0.06775 D82 -3.07377 -0.00000 0.00020 0.00003 0.00023 -3.07354 D83 -3.13887 -0.00000 -0.00001 0.00000 -0.00001 -3.13888 D84 0.00760 -0.00000 0.00000 0.00001 0.00001 0.00761 D85 0.00240 0.00000 0.00000 0.00000 0.00001 0.00241 D86 -3.13431 -0.00000 0.00002 0.00001 0.00003 -3.13428 D87 3.13911 -0.00000 0.00001 -0.00000 0.00001 3.13911 D88 -0.00122 -0.00000 0.00001 -0.00000 0.00001 -0.00121 D89 -0.00217 -0.00000 -0.00000 -0.00000 -0.00001 -0.00218 D90 3.14068 -0.00000 -0.00000 -0.00000 -0.00001 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13601 0.00000 -0.00002 -0.00001 -0.00002 3.13599 D94 -0.00406 0.00000 -0.00001 -0.00000 -0.00002 -0.00408 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14100 -0.00000 0.00001 -0.00000 0.00000 3.14100 D97 3.13905 -0.00000 -0.00000 -0.00001 -0.00001 3.13904 D98 -0.00211 -0.00000 0.00000 -0.00001 -0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 -0.00001 0.00000 -0.00000 -3.14077 D102 0.00014 0.00000 -0.00001 0.00000 -0.00000 0.00014 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001524 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-2.400398D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190653 5.353942 7.722222 2 9 0 -0.345250 7.429104 1.437615 3 9 0 2.936200 10.161274 4.811702 4 8 0 2.706625 5.928445 5.037304 5 1 0 1.760256 5.737510 4.981328 6 7 0 5.192144 6.072869 1.649491 7 7 0 4.919197 8.139707 2.529780 8 7 0 4.746693 7.191444 3.478534 9 7 0 1.871635 7.726480 8.747201 10 7 0 -0.085850 9.146232 15.956673 11 6 0 5.184079 7.418310 1.455456 12 6 0 4.908868 5.969493 2.935591 13 6 0 4.399914 7.547378 4.832060 14 6 0 2.895330 7.320850 5.129605 15 6 0 2.003595 8.103070 4.110169 16 6 0 1.188532 7.401937 3.215523 17 6 0 0.434263 8.117025 2.296587 18 6 0 0.418346 9.513210 2.280217 19 6 0 1.253097 10.205079 3.142479 20 6 0 2.036045 9.495590 4.014012 21 6 0 2.542314 7.843194 6.467451 22 6 0 2.192086 7.121681 7.592044 23 6 0 1.765625 5.502078 9.344398 24 6 0 1.638455 6.848694 9.729025 25 6 0 1.271219 7.318862 11.073914 26 6 0 1.087067 6.426673 12.139281 27 6 0 0.738004 6.892261 13.397415 28 6 0 0.568518 8.267778 13.606753 29 6 0 0.752459 9.169409 12.548361 30 6 0 1.100916 8.693333 11.295189 31 6 0 0.207759 8.752105 14.902853 32 1 0 5.385184 7.881077 0.498513 33 1 0 4.813367 5.058802 3.508716 34 1 0 1.163303 6.319346 3.178154 35 1 0 -0.290825 10.011685 1.619076 36 1 0 2.552270 8.921030 6.593249 37 1 0 1.618900 4.619037 9.951745 38 1 0 1.218388 5.359258 12.000109 39 1 0 0.597605 6.197139 14.217712 40 1 0 0.621194 10.233251 12.713264 41 1 0 1.244382 9.382665 10.470873 42 1 0 4.655086 8.595380 4.972991 43 1 0 4.977350 6.932311 5.526363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087552 0.000000 3 F 5.668986 5.442163 0.000000 4 O 2.793754 4.952140 4.245049 0.000000 5 H 2.800869 4.455620 4.580535 0.967059 0.000000 6 N 6.812038 5.704998 5.639496 4.204277 4.794941 7 N 6.493604 5.423300 3.636781 4.009094 4.664712 8 N 5.283809 5.490876 3.724931 2.861260 3.645699 9 N 2.604091 7.644152 4.748649 4.206361 4.260306 10 N 9.347198 14.622547 11.591957 11.721121 11.639832 11 C 7.245313 5.529368 4.882745 4.602946 5.194171 12 C 5.538902 5.655100 4.998223 3.044464 3.761996 13 C 4.247944 5.835480 2.995884 2.351658 3.204012 14 C 3.329708 4.913641 2.858451 1.408162 1.953802 15 C 4.543085 3.621305 2.366032 2.466339 2.532588 16 C 5.050631 2.348229 3.635392 2.791895 2.493041 17 C 6.336959 1.348595 4.094441 4.179121 3.824681 18 C 7.075027 2.374143 3.628773 5.068362 4.832456 19 C 6.736956 3.628679 2.370878 4.898235 4.857751 20 C 5.561293 4.071701 1.374672 3.771118 3.890363 21 C 2.809713 5.814529 2.875786 2.395533 2.693340 22 C 1.772526 6.664051 4.186064 2.866227 2.986343 23 C 1.683463 8.407523 6.604822 4.429257 4.369420 24 C 2.562511 8.545142 6.069382 4.898989 4.877519 25 C 3.992506 9.771560 7.075787 6.358798 6.313433 26 C 4.677506 10.843526 8.429707 7.301320 7.222494 27 C 6.056767 12.020751 9.446320 8.642677 8.556224 28 C 6.763835 12.232181 9.302911 9.136707 9.067549 29 C 6.318054 11.299660 8.099902 8.410624 8.369801 30 C 5.010504 10.042979 6.896283 7.027377 7.002603 31 C 8.187847 13.541373 10.548055 10.561555 10.484974 32 H 8.292974 5.824437 5.458976 5.620327 6.150659 33 H 4.971858 6.043106 5.590773 2.744307 3.456981 34 H 4.757731 2.556711 4.535642 2.447670 1.986535 35 H 8.068500 2.589521 4.541908 6.110798 5.812078 36 H 3.758918 6.099346 2.204431 3.376441 3.655184 37 H 2.416145 9.178495 7.672790 5.200905 5.096666 38 H 4.386986 10.876374 8.813821 7.142792 7.049822 39 H 6.740932 12.873911 10.471695 9.423377 9.320611 40 H 7.154114 11.659224 8.234021 9.044375 9.016206 41 H 4.968010 9.377797 5.957742 6.602534 6.609719 42 H 4.913107 6.233975 2.330795 3.303511 4.067866 43 H 3.883133 6.730136 3.886288 2.530438 3.474810 6 7 8 9 10 6 N 0.000000 7 N 2.263013 0.000000 8 N 2.189757 1.352440 0.000000 9 N 8.008601 6.936477 6.025867 0.000000 10 N 15.556293 14.364715 13.523262 7.604205 0.000000 11 C 1.359384 1.320889 2.082215 8.014786 15.525564 12 C 1.320978 2.207854 1.346942 6.788711 14.303408 13 C 3.595907 2.433311 1.441866 4.663968 12.101051 14 C 4.352471 3.394946 2.484014 3.781466 11.377383 15 C 4.510377 3.316581 2.958820 4.654170 12.074503 16 C 4.499754 3.864247 3.574073 5.583138 12.922985 17 C 5.218691 4.491049 4.566263 6.620347 13.708674 18 C 5.918016 4.712372 5.055804 6.864863 13.690666 19 C 5.900869 4.252228 4.626028 6.159460 12.927394 20 C 5.221776 3.514816 3.597700 5.055676 12.134729 21 C 5.776537 4.608985 3.770635 2.379221 9.932296 22 C 6.739013 5.839523 4.842711 1.342706 8.902518 23 C 8.442655 7.958713 6.793311 2.305612 7.773674 24 C 8.860558 8.016178 6.989081 1.337483 6.858244 25 C 10.283282 9.326508 8.353739 2.437262 5.387231 26 C 11.269984 10.486287 9.433254 3.716350 4.831586 27 C 12.590651 11.710849 10.702490 4.858552 3.508407 28 C 13.006600 11.901434 11.008926 5.060273 2.592683 29 C 12.169007 10.899264 10.105841 4.217039 3.509970 30 C 10.800206 9.576960 8.754853 2.832146 4.831456 31 C 14.410899 13.253891 12.391636 6.458517 1.162790 32 H 2.152123 2.100019 3.124707 8.967150 16.446506 33 H 2.151400 3.234423 2.133898 6.573585 13.987889 34 H 4.316147 4.223842 3.700198 5.787577 13.146947 35 H 6.751159 5.610526 6.065305 7.791570 14.365157 36 H 6.286628 4.767031 4.184305 2.555332 9.730576 37 H 9.154732 8.852832 7.635628 3.342305 7.711085 38 H 11.110143 10.541064 9.403355 4.075768 5.629974 39 H 13.382279 12.611799 11.555670 5.821385 3.491167 40 H 12.673177 11.249849 10.561844 4.855631 3.493025 41 H 10.215496 8.837996 8.121603 2.471323 5.649728 42 H 4.206798 2.499335 2.052518 4.769407 11.975858 43 H 3.976797 3.231207 2.077007 4.544223 11.803762 11 12 13 14 15 11 C 0.000000 12 C 2.089404 0.000000 13 C 3.468865 2.518998 0.000000 14 C 4.329808 3.270199 1.550362 0.000000 15 C 4.199032 3.791095 2.563643 1.564069 0.000000 16 C 4.366062 3.996394 3.598239 2.565823 1.398681 17 C 4.874059 5.004230 4.741256 3.836241 2.398349 18 C 5.270773 5.757798 5.121453 4.365880 2.801827 19 C 5.105364 5.598897 4.452023 3.868382 2.432717 20 C 4.557567 4.674342 3.170585 2.590833 1.396214 21 C 5.681508 4.646005 2.492526 1.478950 2.431981 22 C 6.833573 5.512803 3.559949 2.568623 3.622445 23 C 8.808698 7.153409 5.611054 4.727434 5.849695 24 C 9.019304 7.590741 5.665164 4.791381 5.768737 25 C 10.384367 9.015852 6.985821 6.162187 7.045928 26 C 11.485337 9.976126 8.101014 7.294170 8.253301 27 C 12.753614 11.300326 9.338312 8.555374 9.450964 28 C 13.026089 11.747104 9.601760 8.841536 9.605815 29 C 12.073034 10.950824 8.687705 7.940214 8.596831 30 C 10.729316 9.581372 7.346335 6.566433 7.265518 31 C 14.400529 13.155179 10.974808 10.236596 10.960306 32 H 1.081822 3.133749 4.456651 5.287745 4.952624 33 H 3.149695 1.080256 2.848718 3.379794 4.186184 34 H 4.510216 3.769681 3.836550 2.794832 2.180920 35 H 6.060275 6.716348 6.196701 5.451238 3.887508 36 H 5.965023 5.257717 2.898705 2.195568 2.671290 37 H 9.629815 7.866005 6.520766 5.672926 6.812524 38 H 11.452341 9.805995 8.141923 7.339196 8.390245 39 H 13.616246 12.079945 10.216220 9.441183 10.381320 40 H 12.469243 11.496376 9.143632 8.435973 8.970058 41 H 10.032828 9.047579 6.717282 5.958678 6.532405 42 H 3.746782 3.333270 1.087788 2.178463 2.831473 43 H 4.105023 2.764744 1.092610 2.154805 3.495640 16 17 18 19 20 16 C 0.000000 17 C 1.387341 0.000000 18 C 2.434226 1.396372 0.000000 19 C 2.804837 2.397080 1.385275 0.000000 20 C 2.395673 2.723178 2.371351 1.369653 0.000000 21 C 3.549996 4.681343 4.983285 4.277385 3.001014 22 C 4.498845 5.667674 6.089423 5.494331 4.296755 23 C 6.442485 7.634272 8.234500 7.800301 6.665904 24 C 6.552421 7.635436 8.004565 7.402460 6.310746 25 C 7.859266 8.853194 9.103388 8.440275 7.427336 26 C 8.977466 10.008101 10.352538 9.759425 8.737209 27 C 10.204591 11.172318 11.426445 10.789059 9.823975 28 C 10.445657 11.311968 11.395791 10.664090 9.781709 29 C 9.508733 10.310560 10.279330 9.475963 8.636498 30 C 8.182688 9.041648 9.077875 8.293082 7.384688 31 C 11.805870 12.624285 12.647314 11.895808 11.066266 32 H 5.022311 5.272604 5.523387 5.428230 5.116847 33 H 4.326162 5.477093 6.377082 6.268478 5.258701 34 H 1.083529 2.130801 3.400297 3.886934 3.398362 35 H 3.398224 2.138810 1.090187 2.177580 3.378815 36 H 3.946702 4.857333 4.848356 3.904413 2.692410 37 H 7.301125 8.499455 9.178594 8.814974 7.694898 38 H 9.019002 10.118226 10.600552 10.096574 9.030812 39 H 11.083722 12.075838 12.390813 11.796357 10.819629 40 H 9.926998 10.631111 10.459831 9.591664 8.844373 41 H 7.521071 8.311263 8.233238 7.374401 6.506192 42 H 4.065711 5.020689 5.103275 4.185144 2.930768 43 H 4.462698 5.698653 6.163037 5.501270 4.184362 21 22 23 24 25 21 C 0.000000 22 C 1.381286 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527586 2.224347 1.406230 0.000000 25 C 4.807298 3.606979 2.556632 1.471274 0.000000 26 C 6.024445 4.730906 3.021041 2.508279 1.401756 27 C 7.223864 5.989100 4.406310 3.777538 2.421768 28 C 7.419284 6.334527 5.220137 4.265599 2.794548 29 C 6.476102 5.552549 4.974053 3.757574 2.422319 30 C 5.109542 4.168216 3.798885 2.478812 1.402546 31 C 8.799561 7.748791 6.624654 5.695468 4.224442 32 H 6.611472 7.816057 9.849392 10.015296 11.361334 33 H 4.654528 5.272585 6.598515 7.209440 8.653722 34 H 3.878564 4.602669 6.249262 6.589377 7.959504 35 H 6.019616 7.084724 9.178570 8.916160 9.954157 36 H 1.085198 2.089254 4.458347 3.868169 4.927920 37 H 4.836133 3.487113 1.081739 2.240838 2.944351 38 H 6.207498 4.846160 2.715266 2.748217 2.168104 39 H 8.158305 6.877254 5.059305 4.653622 3.405214 40 H 6.957963 6.194874 5.919711 4.625551 3.406415 41 H 4.481293 3.781249 4.074260 2.669578 2.150271 42 H 2.694995 3.885563 6.084957 5.896680 7.092342 43 H 2.764914 3.472836 5.190195 5.368201 6.682825 26 27 28 29 30 26 C 0.000000 27 C 1.386188 0.000000 28 C 2.410816 1.401639 0.000000 29 C 2.793190 2.430329 1.402485 0.000000 30 C 2.418767 2.791938 2.409953 1.385104 0.000000 31 C 3.717277 2.450821 1.429894 2.452442 3.717045 32 H 12.493862 13.746116 13.970532 12.973850 11.644008 33 H 9.499633 10.851568 11.414316 10.728618 9.360623 34 H 8.962094 10.244140 10.625715 9.802675 8.457302 35 H 11.199358 12.227778 12.144302 11.011228 9.864186 36 H 6.255167 7.328311 7.317872 6.226105 4.926105 37 H 2.887163 4.220921 5.270265 5.310275 4.321231 38 H 1.084430 2.129162 3.385723 3.877489 3.409805 39 H 2.147587 1.084340 2.159088 3.412491 3.876267 40 H 3.877697 3.412318 2.159672 1.084520 2.147654 41 H 3.397974 3.875975 3.396102 2.145560 1.084094 42 H 8.293960 9.445373 9.557678 8.540857 7.253406 43 H 7.688996 8.940196 9.301288 8.494867 7.169887 31 32 33 34 35 31 C 0.000000 32 H 15.331322 0.000000 33 H 12.832711 4.165758 0.000000 34 H 12.012491 5.238679 3.875721 0.000000 35 H 13.352672 6.165405 7.358979 4.263635 0.000000 36 H 8.635670 6.800934 5.435412 4.512301 5.832248 37 H 6.602049 10.685944 7.204903 6.998582 10.107476 38 H 4.578068 12.490336 9.225937 8.874215 11.475568 39 H 2.673808 14.627815 11.565079 11.054717 13.193396 40 H 2.675635 13.320227 11.361027 10.321378 11.133817 41 H 4.595067 10.901787 8.938964 7.910388 9.005933 42 H 10.881426 4.589578 3.830997 4.538097 6.141392 43 H 10.676104 5.132813 2.758229 4.520704 7.245902 36 37 38 39 40 36 H 0.000000 37 H 5.536950 0.000000 38 H 6.610568 2.214528 0.000000 39 H 8.329029 4.661751 2.450546 0.000000 40 H 6.550234 6.335677 4.961959 4.307449 0.000000 41 H 4.118209 4.806445 4.304306 4.960313 2.477938 42 H 2.674531 7.058167 8.465446 10.376877 8.880694 43 H 3.312742 6.017842 7.649424 9.760234 9.029055 41 42 43 41 H 0.000000 42 H 6.517624 0.000000 43 H 6.662391 1.782098 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148883 0.0583609 0.0551976 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6007523766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= -0.000246 0.000145 -0.000100 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2043 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2524 1381. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 6 cycles NFock= 6 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 -0.000000905 0.000002367 -0.000001037 2 9 -0.000002293 0.000000295 -0.000000829 3 9 -0.000004730 -0.000002942 -0.000003566 4 8 0.000004797 0.000003010 -0.000001849 5 1 -0.000005860 0.000000139 -0.000000006 6 7 -0.000002427 -0.000000047 -0.000003673 7 7 -0.000001317 0.000002132 0.000001052 8 7 0.000001419 -0.000000189 -0.000004936 9 7 -0.000000741 0.000001649 0.000004638 10 7 0.000003092 -0.000000797 -0.000002133 11 6 -0.000001733 -0.000004431 0.000003045 12 6 -0.000001148 0.000000912 0.000002535 13 6 -0.000000061 0.000001953 -0.000000369 14 6 -0.000010378 -0.000003837 0.000001678 15 6 0.000001777 0.000000931 -0.000001805 16 6 -0.000000377 -0.000002020 0.000001154 17 6 0.000000701 0.000006961 0.000003798 18 6 -0.000001900 -0.000003769 -0.000001058 19 6 -0.000004356 -0.000001643 -0.000002509 20 6 0.000009236 0.000002896 0.000007110 21 6 0.000003178 0.000000528 -0.000000862 22 6 0.000002717 -0.000005153 -0.000001832 23 6 0.000001307 -0.000002735 0.000000179 24 6 -0.000000652 0.000003410 0.000000061 25 6 0.000002158 0.000000947 -0.000001841 26 6 0.000000300 0.000001751 0.000001087 27 6 0.000001789 0.000001385 -0.000002064 28 6 0.000002303 -0.000000680 -0.000001858 29 6 0.000001592 -0.000001931 0.000001656 30 6 0.000001782 -0.000001169 -0.000000421 31 6 0.000001146 0.000002506 0.000005751 32 1 -0.000001382 -0.000000638 -0.000000982 33 1 -0.000001299 -0.000002056 -0.000001287 34 1 -0.000001656 -0.000000353 -0.000001168 35 1 -0.000000420 0.000002163 0.000000576 36 1 -0.000000936 0.000000170 0.000001458 37 1 -0.000000367 -0.000000319 0.000000338 38 1 0.000000877 -0.000001212 -0.000000316 39 1 0.000001359 -0.000000271 0.000001139 40 1 0.000001945 0.000000840 0.000000858 41 1 0.000001358 0.000000423 0.000000059 42 1 -0.000000380 0.000000805 -0.000000713 43 1 0.000000485 -0.000001983 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010378 RMS 0.000002576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006540 RMS 0.000001267 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.73D-09 DEPred=-2.40D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.94D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00043 0.00292 0.00396 0.00708 0.01131 Eigenvalues --- 0.01183 0.01505 0.01533 0.01700 0.01785 Eigenvalues --- 0.01807 0.01859 0.01992 0.02062 0.02064 Eigenvalues --- 0.02081 0.02127 0.02132 0.02140 0.02169 Eigenvalues --- 0.02171 0.02188 0.02200 0.02206 0.02235 Eigenvalues --- 0.02292 0.02324 0.02400 0.02458 0.02498 Eigenvalues --- 0.02515 0.02633 0.03813 0.04758 0.04790 Eigenvalues --- 0.05530 0.06203 0.06600 0.07230 0.07497 Eigenvalues --- 0.08009 0.08456 0.09439 0.12022 0.13036 Eigenvalues --- 0.15608 0.15805 0.15876 0.15983 0.16000 Eigenvalues --- 0.16004 0.16005 0.16011 0.16074 0.16157 Eigenvalues --- 0.16358 0.17367 0.19494 0.22029 0.22104 Eigenvalues --- 0.22352 0.23011 0.23614 0.23774 0.23839 Eigenvalues --- 0.23927 0.24158 0.24334 0.24825 0.25038 Eigenvalues --- 0.25064 0.25173 0.25264 0.25839 0.26662 Eigenvalues --- 0.27488 0.28078 0.31704 0.33175 0.34381 Eigenvalues --- 0.34620 0.34743 0.34966 0.35212 0.35320 Eigenvalues --- 0.35362 0.35437 0.35465 0.35525 0.35744 Eigenvalues --- 0.35824 0.35954 0.36448 0.37181 0.39228 Eigenvalues --- 0.40012 0.41189 0.41444 0.41711 0.42367 Eigenvalues --- 0.43146 0.44579 0.45141 0.45536 0.46367 Eigenvalues --- 0.46483 0.46643 0.46905 0.47104 0.48631 Eigenvalues --- 0.48960 0.50341 0.51518 0.52095 0.52476 Eigenvalues --- 0.53877 0.54299 0.55522 0.56123 0.57563 Eigenvalues --- 0.60219 0.66601 1.26885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.04129864D-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: 0.93557 0.06443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017480 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34959 -0.00000 -0.00000 -0.00000 -0.00000 3.34959 R2 3.18128 0.00000 0.00000 -0.00001 -0.00001 3.18128 R3 2.54848 0.00000 -0.00000 0.00000 0.00000 2.54848 R4 2.59775 -0.00001 -0.00000 -0.00001 -0.00001 2.59775 R5 1.82748 0.00000 -0.00000 0.00001 0.00000 1.82748 R6 2.66104 -0.00000 -0.00000 0.00001 0.00001 2.66105 R7 2.56886 -0.00000 -0.00000 0.00000 0.00000 2.56887 R8 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R9 2.55574 -0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49612 0.00000 0.00000 -0.00000 -0.00000 2.49612 R11 2.54535 -0.00000 0.00000 -0.00000 -0.00000 2.54535 R12 2.72473 -0.00000 -0.00000 0.00000 0.00000 2.72473 R13 2.53735 0.00000 0.00000 0.00000 0.00000 2.53735 R14 2.52748 -0.00000 -0.00000 0.00000 0.00000 2.52748 R15 2.19735 -0.00000 0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92976 0.00000 -0.00000 0.00001 0.00001 2.92977 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06474 R21 2.95566 -0.00000 0.00000 -0.00003 -0.00003 2.95563 R22 2.79481 -0.00000 -0.00000 0.00000 0.00000 2.79481 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62170 0.00000 -0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.63876 -0.00000 0.00000 -0.00001 -0.00001 2.63875 R28 2.61779 -0.00000 -0.00000 0.00000 0.00000 2.61779 R29 2.06015 0.00000 -0.00000 0.00000 0.00000 2.06016 R30 2.58827 0.00000 0.00000 0.00000 0.00000 2.58827 R31 2.61025 -0.00000 0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65739 0.00000 -0.00000 0.00001 0.00001 2.65740 R34 2.04419 0.00000 -0.00000 0.00000 0.00000 2.04419 R35 2.78030 -0.00000 0.00000 -0.00001 -0.00001 2.78030 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R43 2.70211 0.00000 -0.00000 0.00001 0.00001 2.70211 R44 2.61747 0.00000 -0.00000 0.00000 0.00000 2.61747 R45 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R46 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90727 -0.00000 0.00000 -0.00002 -0.00002 1.90726 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A6 2.11312 0.00000 -0.00000 0.00000 0.00000 2.11312 A7 2.25403 -0.00000 -0.00000 -0.00001 -0.00001 2.25402 A8 1.95793 -0.00000 -0.00000 0.00000 0.00000 1.95793 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15141 -0.00000 0.00000 -0.00001 -0.00001 2.15140 A11 2.12128 -0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A13 2.21614 -0.00000 -0.00000 0.00000 0.00000 2.21614 A14 2.14159 0.00000 0.00000 -0.00000 0.00000 2.14159 A15 1.95789 0.00000 -0.00000 0.00000 0.00000 1.95789 A16 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90758 -0.00000 -0.00000 -0.00001 -0.00001 1.90757 A18 1.92150 -0.00000 0.00000 0.00000 0.00001 1.92150 A19 1.88460 0.00000 -0.00000 0.00000 0.00000 1.88460 A20 1.91351 0.00000 0.00000 -0.00000 -0.00000 1.91351 A21 1.83584 0.00000 0.00000 -0.00001 -0.00001 1.83583 A22 1.95562 -0.00000 0.00000 -0.00001 -0.00001 1.95561 A23 1.95686 0.00000 0.00000 -0.00000 0.00000 1.95686 A24 1.93386 -0.00000 0.00000 -0.00001 -0.00001 1.93385 A25 1.93227 -0.00000 0.00000 -0.00003 -0.00003 1.93224 A26 1.85134 0.00000 -0.00001 0.00006 0.00005 1.85139 A27 2.09260 -0.00000 -0.00000 0.00000 0.00000 2.09260 A28 2.12991 0.00000 0.00000 0.00000 0.00000 2.12991 A29 2.05946 0.00000 0.00000 -0.00001 -0.00000 2.05946 A30 2.07387 -0.00000 -0.00000 0.00001 0.00000 2.07387 A31 2.13705 0.00000 0.00000 -0.00001 -0.00001 2.13704 A32 2.07087 -0.00000 -0.00000 0.00000 0.00000 2.07087 A33 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 A34 2.08976 -0.00000 -0.00000 0.00000 0.00000 2.08976 A35 2.12861 0.00000 0.00000 0.00000 0.00000 2.12861 A36 2.07740 -0.00000 0.00000 -0.00001 -0.00001 2.07740 A37 2.06202 0.00000 0.00000 0.00001 0.00001 2.06202 A38 2.14254 -0.00000 -0.00000 0.00000 0.00000 2.14255 A39 2.07353 0.00000 0.00000 0.00001 0.00001 2.07354 A40 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 A41 2.08600 0.00000 -0.00000 0.00001 0.00001 2.08601 A42 2.14978 -0.00000 -0.00000 -0.00001 -0.00001 2.14977 A43 2.23004 0.00000 -0.00000 0.00000 0.00000 2.23005 A44 2.04144 0.00000 -0.00000 0.00001 0.00001 2.04145 A45 2.01169 -0.00000 0.00000 -0.00001 -0.00001 2.01168 A46 1.96691 0.00000 0.00000 -0.00000 -0.00000 1.96691 A47 2.19068 0.00000 0.00000 0.00000 0.00000 2.19068 A48 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A49 1.95051 -0.00000 -0.00000 0.00000 0.00000 1.95051 A50 2.09836 0.00000 -0.00000 -0.00001 -0.00001 2.09835 A51 2.23429 0.00000 0.00000 0.00000 0.00000 2.23430 A52 1.99536 0.00000 0.00000 -0.00001 -0.00000 1.99536 A53 2.09996 -0.00000 -0.00000 -0.00001 -0.00001 2.09995 A54 2.18782 0.00000 -0.00000 0.00001 0.00001 2.18783 A55 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A56 2.08024 0.00000 -0.00000 0.00000 0.00000 2.08024 A57 2.08046 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A58 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A59 2.10953 -0.00000 0.00000 0.00000 0.00000 2.10953 A60 2.06870 0.00000 -0.00000 -0.00000 -0.00000 2.06869 A61 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A62 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A63 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A64 2.09709 -0.00000 -0.00000 -0.00000 -0.00000 2.09709 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A67 2.08840 0.00000 0.00000 0.00000 0.00000 2.08841 A68 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10038 -0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A71 2.07956 0.00000 -0.00000 0.00000 0.00000 2.07957 A72 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A73 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 A74 3.14133 -0.00000 -0.00000 -0.00001 -0.00001 3.14132 D1 -0.00673 -0.00000 0.00000 -0.00001 -0.00001 -0.00674 D2 3.08070 0.00000 -0.00000 0.00002 0.00002 3.08073 D3 0.00171 0.00000 0.00000 0.00001 0.00001 0.00172 D4 3.13660 -0.00000 0.00000 0.00001 0.00001 3.13661 D5 -2.88424 -0.00000 0.00001 -0.00008 -0.00007 -2.88431 D6 -0.78179 -0.00000 0.00001 -0.00010 -0.00009 -0.78188 D7 1.29775 0.00000 0.00001 -0.00004 -0.00003 1.29772 D8 0.00213 -0.00000 -0.00000 -0.00001 -0.00001 0.00212 D9 3.13613 -0.00000 -0.00000 -0.00000 -0.00000 3.13612 D10 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D12 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11434 0.00000 0.00000 0.00001 0.00001 -3.11433 D14 0.00100 0.00000 0.00000 0.00001 0.00001 0.00101 D15 -3.13314 -0.00000 -0.00000 0.00000 0.00000 -3.13314 D16 0.00546 -0.00000 -0.00000 0.00000 -0.00000 0.00546 D17 -3.13789 0.00000 -0.00000 0.00001 0.00001 -3.13789 D18 3.11279 -0.00000 -0.00000 -0.00002 -0.00002 3.11277 D19 -0.03057 -0.00000 -0.00000 -0.00001 -0.00001 -0.03058 D20 1.78169 0.00000 0.00000 -0.00001 -0.00001 1.78168 D21 -0.33472 -0.00000 0.00000 -0.00001 -0.00001 -0.33473 D22 -2.41182 -0.00000 0.00000 -0.00001 -0.00001 -2.41182 D23 -1.32225 0.00000 0.00000 0.00001 0.00001 -1.32224 D24 2.84453 0.00000 0.00000 0.00000 0.00001 2.84453 D25 0.76743 0.00000 0.00000 0.00001 0.00001 0.76744 D26 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D27 -3.07972 -0.00000 -0.00000 -0.00003 -0.00003 -3.07975 D28 -0.00888 0.00000 0.00000 0.00000 0.00001 -0.00888 D29 -3.14103 -0.00000 0.00000 -0.00001 -0.00001 -3.14104 D30 1.14112 -0.00000 -0.00001 -0.00008 -0.00009 1.14103 D31 -0.97561 0.00000 -0.00001 -0.00006 -0.00007 -0.97568 D32 -3.02472 -0.00000 -0.00000 -0.00011 -0.00011 -3.02483 D33 -3.05045 -0.00000 -0.00001 -0.00008 -0.00009 -3.05054 D34 1.11600 0.00000 -0.00001 -0.00006 -0.00006 1.11593 D35 -0.93311 -0.00000 -0.00000 -0.00010 -0.00011 -0.93322 D36 -0.96192 -0.00000 -0.00001 -0.00008 -0.00008 -0.96200 D37 -3.07866 0.00000 -0.00001 -0.00005 -0.00006 -3.07871 D38 1.15542 -0.00000 -0.00000 -0.00010 -0.00010 1.15532 D39 -0.04214 0.00000 0.00000 -0.00003 -0.00002 -0.04216 D40 -3.12970 0.00000 0.00000 -0.00004 -0.00004 -3.12974 D41 2.00237 0.00000 0.00001 -0.00005 -0.00005 2.00233 D42 -1.08519 0.00000 0.00001 -0.00007 -0.00006 -1.08525 D43 -2.18275 -0.00000 0.00001 -0.00006 -0.00005 -2.18281 D44 1.01286 -0.00000 0.00001 -0.00007 -0.00007 1.01280 D45 0.11120 0.00000 -0.00001 0.00011 0.00010 0.11130 D46 -3.02616 -0.00000 -0.00001 0.00008 0.00007 -3.02609 D47 -1.93306 0.00000 -0.00002 0.00014 0.00013 -1.93293 D48 1.21277 -0.00000 -0.00001 0.00011 0.00010 1.21287 D49 2.25104 0.00000 -0.00002 0.00014 0.00012 2.25116 D50 -0.88632 0.00000 -0.00001 0.00010 0.00009 -0.88623 D51 -3.11132 -0.00000 0.00000 -0.00003 -0.00003 -3.11135 D52 -0.02731 -0.00000 -0.00000 0.00000 -0.00000 -0.02731 D53 -0.02160 -0.00000 0.00000 -0.00001 -0.00001 -0.02161 D54 3.06242 -0.00000 -0.00000 0.00001 0.00001 3.06243 D55 0.05319 -0.00000 -0.00000 0.00001 0.00001 0.05320 D56 -3.12627 0.00000 -0.00000 0.00004 0.00004 -3.12623 D57 -3.03536 -0.00000 -0.00000 -0.00000 -0.00000 -3.03537 D58 0.06837 0.00000 -0.00000 0.00003 0.00003 0.06839 D59 3.13911 -0.00000 0.00000 -0.00001 -0.00001 3.13910 D60 -0.05257 -0.00000 -0.00000 -0.00000 -0.00000 -0.05257 D61 0.05289 -0.00000 0.00000 -0.00004 -0.00004 0.05286 D62 -3.13879 0.00000 0.00000 -0.00003 -0.00002 -3.13881 D63 -3.10965 0.00000 -0.00000 0.00002 0.00001 -3.10964 D64 0.08359 0.00000 -0.00000 0.00001 0.00001 0.08360 D65 0.08275 -0.00000 0.00000 0.00000 0.00000 0.08276 D66 -3.00719 -0.00000 0.00000 -0.00000 -0.00000 -3.00719 D67 -0.03643 0.00000 -0.00000 0.00001 0.00001 -0.03642 D68 3.05100 0.00000 -0.00000 0.00002 0.00002 3.05102 D69 3.06406 0.00000 0.00000 0.00000 0.00001 3.06407 D70 -0.03885 -0.00000 0.00000 -0.00003 -0.00003 -0.03888 D71 0.07787 -0.00000 0.00001 -0.00009 -0.00008 0.07779 D72 -3.12246 -0.00000 0.00001 -0.00005 -0.00004 -3.12250 D73 -3.06789 -0.00000 0.00000 -0.00005 -0.00005 -3.06794 D74 0.01496 -0.00000 0.00000 -0.00002 -0.00001 0.01495 D75 0.00365 -0.00000 -0.00000 -0.00001 -0.00001 0.00364 D76 3.13525 -0.00000 -0.00000 0.00001 0.00001 3.13525 D77 -3.13058 0.00000 -0.00000 -0.00001 -0.00001 -3.13059 D78 0.00101 0.00000 -0.00000 0.00001 0.00001 0.00102 D79 -3.08439 -0.00000 -0.00002 -0.00021 -0.00022 -3.08462 D80 0.05750 -0.00000 -0.00001 -0.00020 -0.00022 0.05728 D81 0.06775 -0.00000 -0.00002 -0.00022 -0.00024 0.06751 D82 -3.07354 -0.00000 -0.00001 -0.00022 -0.00023 -3.07377 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00761 0.00000 -0.00000 -0.00002 -0.00002 0.00760 D85 0.00241 -0.00000 -0.00000 -0.00001 -0.00001 0.00240 D86 -3.13428 -0.00000 -0.00000 -0.00002 -0.00002 -3.13431 D87 3.13911 -0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00218 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13599 0.00000 0.00000 0.00002 0.00002 3.13601 D94 -0.00408 0.00000 0.00000 0.00001 0.00001 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D97 3.13904 0.00000 0.00000 0.00001 0.00001 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000789 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-1.115937D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190702 5.353973 7.722208 2 9 0 -0.345078 7.429045 1.437328 3 9 0 2.935928 10.161364 4.811724 4 8 0 2.706538 5.928521 5.037254 5 1 0 1.760170 5.737568 4.981286 6 7 0 5.192269 6.072752 1.649712 7 7 0 4.919205 8.139659 2.529811 8 7 0 4.746681 7.191469 3.478635 9 7 0 1.871569 7.726488 8.747201 10 7 0 -0.085714 9.146174 15.956734 11 6 0 5.184173 7.418178 1.455566 12 6 0 4.908926 5.969478 2.935807 13 6 0 4.399796 7.547500 4.832110 14 6 0 2.895196 7.320935 5.129576 15 6 0 2.003515 8.103111 4.110082 16 6 0 1.188565 7.401948 3.215358 17 6 0 0.434312 8.117005 2.296383 18 6 0 0.418292 9.513185 2.280046 19 6 0 1.252934 10.205087 3.142387 20 6 0 2.035884 9.495638 4.013951 21 6 0 2.542142 7.843250 6.467423 22 6 0 2.192023 7.121711 7.592033 23 6 0 1.765724 5.502079 9.344397 24 6 0 1.638473 6.848688 9.729033 25 6 0 1.271262 7.318842 11.073930 26 6 0 1.086939 6.426628 12.139247 27 6 0 0.737902 6.892207 13.397393 28 6 0 0.568614 8.267736 13.606794 29 6 0 0.752723 9.169391 12.548454 30 6 0 1.101152 8.693326 11.295268 31 6 0 0.207880 8.752055 14.902908 32 1 0 5.385320 7.880867 0.498593 33 1 0 4.813418 5.058832 3.509006 34 1 0 1.163403 6.319355 3.177978 35 1 0 -0.290863 10.011629 1.618864 36 1 0 2.551993 8.921088 6.593225 37 1 0 1.619083 4.619023 9.951745 38 1 0 1.218088 5.359199 12.000025 39 1 0 0.597368 6.197063 14.217649 40 1 0 0.621612 10.233244 12.713406 41 1 0 1.244745 9.382680 10.470992 42 1 0 4.654925 8.595523 4.972976 43 1 0 4.977212 6.932505 5.526496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087724 0.000000 3 F 5.668976 5.442161 0.000000 4 O 2.793774 4.952111 4.245049 0.000000 5 H 2.800921 4.455649 4.580516 0.967062 0.000000 6 N 6.811847 5.704984 5.639693 4.204176 4.794897 7 N 6.493517 5.423206 3.637005 4.009026 4.664683 8 N 5.283686 5.490846 3.725081 2.861208 3.645687 9 N 2.604090 7.644361 4.748627 4.206372 4.260320 10 N 9.347207 14.622892 11.591902 11.721135 11.639860 11 C 7.245179 5.529292 4.882978 4.602851 5.194126 12 C 5.538703 5.655116 4.998370 3.044383 3.761972 13 C 4.247861 5.835444 2.995933 2.351658 3.204018 14 C 3.329714 4.913630 2.858448 1.408166 1.953797 15 C 4.543155 3.621308 2.366030 2.466320 2.532589 16 C 5.050760 2.348231 3.635387 2.791869 2.493069 17 C 6.337100 1.348597 4.094438 4.179097 3.824699 18 C 7.075140 2.374141 3.628776 5.068341 4.832454 19 C 6.737023 3.628674 2.370878 4.898214 4.857732 20 C 5.561343 4.071704 1.374668 3.771107 3.890353 21 C 2.809715 5.814591 2.875771 2.395537 2.693321 22 C 1.772526 6.664213 4.186048 2.866238 2.986360 23 C 1.683460 8.407760 6.604804 4.429274 4.369465 24 C 2.562513 8.545389 6.069361 4.899006 4.877550 25 C 3.992508 9.771838 7.075752 6.358810 6.313459 26 C 4.677511 10.843735 8.429686 7.301336 7.222496 27 C 6.056774 12.020990 9.446291 8.642693 8.556230 28 C 6.763840 12.232504 9.302863 9.136721 9.067576 29 C 6.318057 11.300048 8.099838 8.410633 8.369849 30 C 5.010504 10.043354 6.896222 7.027385 7.002654 31 C 8.187856 13.541712 10.548004 10.561570 10.485004 32 H 8.292852 5.824330 5.459239 5.620228 6.150608 33 H 4.971602 6.043165 5.590875 2.744239 3.456967 34 H 4.757871 2.556715 4.535637 2.447637 1.986587 35 H 8.068626 2.589523 4.541911 6.110775 5.812075 36 H 3.758915 6.099385 2.204413 3.376445 3.655150 37 H 2.416140 9.178750 7.672772 5.200919 5.096715 38 H 4.386995 10.876504 8.813821 7.142814 7.049802 39 H 6.740939 12.874106 10.471674 9.423395 9.320603 40 H 7.154116 11.659672 8.233942 9.044383 9.016268 41 H 4.968010 9.378236 5.957664 6.602542 6.609793 42 H 4.913076 6.233900 2.330839 3.303519 4.067871 43 H 3.882983 6.730128 3.886293 2.530475 3.474837 6 7 8 9 10 6 N 0.000000 7 N 2.263015 0.000000 8 N 2.189757 1.352441 0.000000 9 N 8.008510 6.936478 6.025803 0.000000 10 N 15.556153 14.364698 13.523161 7.604199 0.000000 11 C 1.359385 1.320888 2.082211 8.014758 15.525513 12 C 1.320980 2.207855 1.346941 6.788588 14.303229 13 C 3.595907 2.433314 1.441867 4.663894 12.100943 14 C 4.352466 3.394952 2.484022 3.781467 11.377375 15 C 4.510424 3.316601 2.958847 4.654259 12.074603 16 C 4.499738 3.864177 3.574046 5.583289 12.923188 17 C 5.218746 4.491021 4.566275 6.620518 13.708932 18 C 5.918171 4.712448 5.055881 6.865012 13.690892 19 C 5.901069 4.252386 4.626145 6.159553 12.927520 20 C 5.221928 3.514952 3.597801 5.055744 12.134801 21 C 5.776519 4.609021 3.770632 2.379220 9.932284 22 C 6.738914 5.839506 4.842642 1.342706 8.902515 23 C 8.442455 7.958634 6.793181 2.305611 7.773690 24 C 8.860415 8.016146 6.988986 1.337483 6.858245 25 C 10.283137 9.326478 8.353638 2.437255 5.387235 26 C 11.269840 10.486276 9.433180 3.716350 4.831589 27 C 12.590507 11.710839 10.702412 4.858550 3.508410 28 C 13.006458 11.901412 11.008824 5.060265 2.592685 29 C 12.168866 10.899226 10.105715 4.217026 3.509970 30 C 10.800064 9.576915 8.754724 2.832130 4.831459 31 C 14.410759 13.253872 12.391535 6.458512 1.162789 32 H 2.152121 2.100020 3.124705 8.967152 16.446500 33 H 2.151403 3.234425 2.133898 6.573398 13.987631 34 H 4.316036 4.223704 3.700116 5.787726 13.147160 35 H 6.751328 5.610606 6.065385 7.791737 14.365431 36 H 6.286683 4.767143 4.184364 2.555319 9.730543 37 H 9.154492 8.852727 7.635476 3.342307 7.711117 38 H 11.110007 10.541071 9.403312 4.075778 5.629976 39 H 13.382137 12.611800 11.555607 5.821386 3.491171 40 H 12.673038 11.249800 10.561703 4.855615 3.493024 41 H 10.215358 8.837936 8.121454 2.471302 5.649728 42 H 4.206803 2.499342 2.052521 4.769388 11.975801 43 H 3.976792 3.231208 2.077003 4.544048 11.803535 11 12 13 14 15 11 C 0.000000 12 C 2.089403 0.000000 13 C 3.468865 2.518994 0.000000 14 C 4.329807 3.270194 1.550367 0.000000 15 C 4.199069 3.791138 2.563629 1.564054 0.000000 16 C 4.366007 3.996399 3.598204 2.565810 1.398680 17 C 4.874066 5.004289 4.741236 3.836230 2.398353 18 C 5.270905 5.757923 5.121457 4.365871 2.801833 19 C 5.105572 5.599048 4.452041 3.868368 2.432715 20 C 4.557729 4.674459 3.170600 2.590824 1.396216 21 C 5.681525 4.645966 2.492508 1.478951 2.432017 22 C 6.833526 5.512680 3.559878 2.568625 3.622522 23 C 8.808569 7.153195 5.610955 4.727437 5.849784 24 C 9.019233 7.590572 5.665077 4.791385 5.768834 25 C 10.384299 9.015677 6.985723 6.162184 7.046024 26 C 11.485275 9.975965 8.100964 7.294180 8.253375 27 C 12.753556 11.300161 9.338251 8.555379 9.451043 28 C 13.026031 11.746926 9.601655 8.841529 9.605914 29 C 12.072972 10.950637 8.687556 7.940196 8.596950 30 C 10.729249 9.581183 7.346181 6.566414 7.265639 31 C 14.400476 13.155001 10.974701 10.236590 10.960407 32 H 1.081822 3.133747 4.456654 5.287745 4.952661 33 H 3.149696 1.080257 2.848712 3.379784 4.186226 34 H 4.510068 3.769616 3.836500 2.794818 2.180915 35 H 6.060419 6.716482 6.196706 5.451229 3.887515 36 H 5.965119 5.257741 2.898732 2.195574 2.671313 37 H 9.629651 7.865760 6.520659 5.672927 6.812612 38 H 11.452286 9.805854 8.141924 7.339221 8.390301 39 H 13.616191 12.079788 10.216187 9.441195 10.381386 40 H 12.469183 11.496182 9.143452 8.435947 8.970189 41 H 10.032760 9.047385 6.717084 5.958649 6.532549 42 H 3.746788 3.333270 1.087790 2.178473 2.831436 43 H 4.105019 2.764734 1.092611 2.154812 3.495630 16 17 18 19 20 16 C 0.000000 17 C 1.387343 0.000000 18 C 2.434225 1.396367 0.000000 19 C 2.804828 2.397071 1.385276 0.000000 20 C 2.395671 2.723178 2.371357 1.369654 0.000000 21 C 3.550049 4.681396 4.983327 4.277405 3.001035 22 C 4.498971 5.667810 6.089538 5.494401 4.296810 23 C 6.442650 7.634461 8.234658 7.800395 6.665970 24 C 6.552593 7.635634 8.004735 7.402564 6.310820 25 C 7.859447 8.853411 9.103576 8.440386 7.427409 26 C 8.977604 10.008260 10.352669 9.759497 8.737263 27 C 10.204742 11.172498 11.426595 10.789141 9.824032 28 C 10.445855 11.312213 11.396006 10.664213 9.781783 29 C 9.508969 10.310861 10.279603 9.476126 8.636590 30 C 8.182924 9.041944 9.078143 8.293245 7.384782 31 C 11.806073 12.624540 12.647538 11.895935 11.066341 32 H 5.022243 5.272598 5.523531 5.428467 5.117025 33 H 4.326197 5.477176 6.377204 6.268604 5.258794 34 H 1.083530 2.130805 3.400297 3.886926 3.398359 35 H 3.398225 2.138810 1.090188 2.177581 3.378822 36 H 3.946734 4.857363 4.848378 3.904419 2.692422 37 H 7.301296 8.499654 9.178762 8.815073 7.694965 38 H 9.019095 10.118323 10.600626 10.096613 9.030853 39 H 11.083847 12.075982 12.390928 11.796417 10.819676 40 H 9.927265 10.631458 10.460154 9.591859 8.844476 41 H 7.521348 8.311616 8.233568 7.374609 6.506308 42 H 4.065647 5.020628 5.103237 4.185127 2.930752 43 H 4.462688 5.698651 6.163043 5.501274 4.184358 21 22 23 24 25 21 C 0.000000 22 C 1.381285 0.000000 23 C 3.789576 2.423989 0.000000 24 C 3.527587 2.224349 1.406234 0.000000 25 C 4.807291 3.606975 2.556640 1.471271 0.000000 26 C 6.024452 4.730910 3.021047 2.508277 1.401756 27 C 7.223866 5.989102 4.406319 3.777537 2.421770 28 C 7.419273 6.334523 5.220150 4.265598 2.794551 29 C 6.476079 5.552539 4.974066 3.757572 2.422320 30 C 5.109517 4.168203 3.798896 2.478809 1.402545 31 C 8.799551 7.748789 6.624671 5.695470 4.224446 32 H 6.611506 7.816032 9.849282 10.015252 11.361298 33 H 4.654452 5.272409 6.598235 7.209203 8.653474 34 H 3.878611 4.602794 6.249436 6.589552 7.959690 35 H 6.019660 7.084849 9.178750 8.916354 9.954376 36 H 1.085199 2.089246 4.458339 3.868158 4.927898 37 H 4.836132 3.487112 1.081740 2.240844 2.944367 38 H 6.207521 4.846174 2.715268 2.748219 2.168106 39 H 8.158313 6.877259 5.059313 4.653621 3.405215 40 H 6.957931 6.194860 5.919724 4.625550 3.406415 41 H 4.481255 3.781233 4.074273 2.669577 2.150271 42 H 2.695021 3.885545 6.084915 5.896651 7.092300 43 H 2.764845 3.472682 5.190004 5.368009 6.682616 26 27 28 29 30 26 C 0.000000 27 C 1.386189 0.000000 28 C 2.410816 1.401638 0.000000 29 C 2.793188 2.430326 1.402484 0.000000 30 C 2.418764 2.791936 2.409954 1.385105 0.000000 31 C 3.717280 2.450823 1.429896 2.452443 3.717048 32 H 12.493827 13.746089 13.970514 12.973835 11.643984 33 H 9.499399 10.851327 11.414060 10.728354 9.360360 34 H 8.962237 10.244298 10.625920 9.802917 8.457541 35 H 11.199510 12.227955 12.144560 11.011556 9.864503 36 H 6.255163 7.328300 7.317842 6.226056 4.926055 37 H 2.887175 4.220940 5.270292 5.310303 4.321255 38 H 1.084430 2.129161 3.385722 3.877487 3.409803 39 H 2.147588 1.084341 2.159087 3.412489 3.876266 40 H 3.877694 3.412315 2.159670 1.084520 2.147655 41 H 3.397973 3.875973 3.396102 2.145560 1.084094 42 H 8.293977 9.445377 9.557625 8.540747 7.253291 43 H 7.688863 8.940044 9.301064 8.494578 7.169593 31 32 33 34 35 31 C 0.000000 32 H 15.331312 0.000000 33 H 12.832454 4.165758 0.000000 34 H 12.012703 5.238512 3.875708 0.000000 35 H 13.352943 6.165566 7.359111 4.263638 0.000000 36 H 8.635639 6.801054 5.435391 4.512328 5.832271 37 H 6.602080 10.685796 7.204589 6.998763 10.107670 38 H 4.578069 12.490299 9.225727 8.874312 11.475650 39 H 2.673810 14.627788 11.564847 11.054849 13.193530 40 H 2.675634 13.320219 11.360756 10.321649 11.134207 41 H 4.595069 10.901768 8.938699 7.910665 9.006322 42 H 10.881372 4.589588 3.830994 4.538026 6.141355 43 H 10.675879 5.132811 2.758215 4.520690 7.245910 36 37 38 39 40 36 H 0.000000 37 H 5.536942 0.000000 38 H 6.610586 2.214522 0.000000 39 H 8.329028 4.661765 2.450544 0.000000 40 H 6.550171 6.335708 4.961957 4.307446 0.000000 41 H 4.118135 4.806472 4.304307 4.960312 2.477937 42 H 2.674606 7.058117 8.465522 10.376914 8.880540 43 H 3.312712 6.017646 7.649372 9.760126 9.028721 41 42 43 41 H 0.000000 42 H 6.517447 0.000000 43 H 6.662035 1.782100 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148861 0.0583606 0.0551972 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5965217681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.000128 -0.000060 0.000014 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2993 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2993 857. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 6 cycles NFock= 6 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 0.000000065 0.000001903 -0.000002493 2 9 -0.000002537 0.000000537 0.000000070 3 9 -0.000002439 -0.000001194 -0.000002574 4 8 0.000002180 0.000003938 0.000001281 5 1 -0.000003573 -0.000000260 0.000000313 6 7 -0.000001886 0.000000471 -0.000001412 7 7 -0.000001092 0.000001460 0.000001657 8 7 -0.000000620 0.000001219 -0.000002383 9 7 -0.000001015 0.000001574 0.000005172 10 7 0.000003082 -0.000000390 -0.000001015 11 6 -0.000001894 -0.000004780 0.000000555 12 6 -0.000001144 -0.000000205 0.000000411 13 6 0.000002330 0.000001298 -0.000001224 14 6 -0.000005667 -0.000007894 0.000000677 15 6 -0.000001522 0.000005539 -0.000004001 16 6 -0.000000957 -0.000002848 0.000001268 17 6 0.000000931 0.000003854 0.000003250 18 6 -0.000001814 -0.000001117 -0.000001117 19 6 -0.000002639 -0.000001078 -0.000002474 20 6 0.000004983 -0.000000175 0.000006448 21 6 0.000002135 0.000001611 0.000001053 22 6 0.000001458 -0.000005081 -0.000003511 23 6 -0.000000411 -0.000002205 0.000002252 24 6 0.000001176 0.000002970 -0.000003333 25 6 0.000001587 -0.000000345 -0.000000382 26 6 0.000000155 0.000001217 0.000002308 27 6 0.000002090 -0.000000339 -0.000002205 28 6 0.000001939 0.000000587 -0.000000071 29 6 0.000001915 -0.000001570 0.000000364 30 6 0.000001143 0.000001076 0.000000766 31 6 0.000001431 0.000001293 0.000002812 32 1 -0.000001493 -0.000000333 -0.000000665 33 1 -0.000001143 -0.000001358 -0.000001876 34 1 -0.000001107 0.000000377 -0.000001690 35 1 0.000000096 0.000001874 0.000000691 36 1 -0.000000109 -0.000000267 0.000000770 37 1 0.000000037 0.000000079 0.000000283 38 1 0.000000812 -0.000000600 -0.000000222 39 1 0.000001415 -0.000000117 0.000000815 40 1 0.000001947 0.000000703 0.000000637 41 1 0.000001327 0.000000095 0.000000242 42 1 -0.000001284 0.000000029 -0.000000274 43 1 0.000000114 -0.000001549 -0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007894 RMS 0.000002135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003703 RMS 0.000000984 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= -7.92D-10 DEPred=-1.12D-09 R= 7.09D-01 Trust test= 7.09D-01 RLast= 6.29D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00039 0.00308 0.00401 0.00687 0.01159 Eigenvalues --- 0.01189 0.01503 0.01533 0.01689 0.01786 Eigenvalues --- 0.01807 0.01853 0.02004 0.02062 0.02064 Eigenvalues --- 0.02082 0.02127 0.02131 0.02148 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02218 0.02240 Eigenvalues --- 0.02298 0.02345 0.02393 0.02456 0.02515 Eigenvalues --- 0.02529 0.02635 0.03723 0.04738 0.04869 Eigenvalues --- 0.05521 0.06241 0.06603 0.07252 0.07522 Eigenvalues --- 0.07770 0.08456 0.09491 0.11927 0.12973 Eigenvalues --- 0.15287 0.15695 0.15919 0.15982 0.15996 Eigenvalues --- 0.16004 0.16007 0.16009 0.16059 0.16098 Eigenvalues --- 0.16280 0.16784 0.19381 0.21944 0.22048 Eigenvalues --- 0.22388 0.23015 0.23615 0.23679 0.23823 Eigenvalues --- 0.23931 0.23994 0.24292 0.24942 0.25047 Eigenvalues --- 0.25059 0.25166 0.25776 0.25847 0.26273 Eigenvalues --- 0.27736 0.28071 0.32150 0.32946 0.34377 Eigenvalues --- 0.34716 0.34811 0.34968 0.35221 0.35318 Eigenvalues --- 0.35363 0.35430 0.35453 0.35526 0.35734 Eigenvalues --- 0.35826 0.35915 0.36502 0.37741 0.39473 Eigenvalues --- 0.40233 0.40903 0.41565 0.41707 0.42370 Eigenvalues --- 0.43175 0.44208 0.45077 0.45554 0.46256 Eigenvalues --- 0.46456 0.46598 0.46800 0.47082 0.48617 Eigenvalues --- 0.48967 0.50981 0.51584 0.51815 0.52157 Eigenvalues --- 0.53811 0.54300 0.55326 0.56027 0.57019 Eigenvalues --- 0.60581 0.66734 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.83689404D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11328 0.08898 -0.20227 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34959 -0.00000 0.00000 -0.00001 -0.00001 3.34958 R2 3.18128 0.00000 -0.00000 0.00001 0.00000 3.18128 R3 2.54848 0.00000 0.00000 0.00000 0.00000 2.54848 R4 2.59775 -0.00000 0.00000 -0.00001 -0.00001 2.59773 R5 1.82748 0.00000 0.00000 0.00001 0.00001 1.82749 R6 2.66105 -0.00000 0.00001 -0.00001 -0.00001 2.66104 R7 2.56887 -0.00000 0.00000 -0.00000 -0.00000 2.56886 R8 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49612 0.00000 -0.00000 0.00000 0.00000 2.49612 R11 2.54535 0.00000 -0.00000 0.00000 -0.00000 2.54535 R12 2.72473 -0.00000 0.00000 -0.00000 0.00000 2.72473 R13 2.53735 0.00000 -0.00000 0.00001 0.00001 2.53735 R14 2.52748 -0.00000 0.00000 -0.00000 -0.00000 2.52747 R15 2.19735 -0.00000 -0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92977 0.00000 0.00000 0.00001 0.00001 2.92978 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05563 R20 2.06474 0.00000 0.00000 0.00000 0.00000 2.06474 R21 2.95563 0.00000 -0.00001 0.00001 -0.00000 2.95563 R22 2.79481 -0.00000 0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63875 -0.00000 -0.00000 -0.00001 -0.00001 2.63874 R28 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R29 2.06016 -0.00000 0.00000 -0.00000 0.00000 2.06016 R30 2.58827 0.00000 -0.00000 0.00001 0.00001 2.58828 R31 2.61025 -0.00000 -0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 -0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R34 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R35 2.78030 -0.00000 -0.00000 -0.00000 -0.00000 2.78030 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65042 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R40 2.64871 0.00000 -0.00000 0.00000 -0.00000 2.64871 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61747 -0.00000 0.00000 0.00000 0.00000 2.61747 R45 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90726 -0.00000 -0.00001 -0.00000 -0.00001 1.90725 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78566 -0.00000 0.00000 -0.00001 -0.00000 1.78565 A5 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A6 2.11312 -0.00000 0.00000 0.00000 0.00000 2.11312 A7 2.25402 -0.00000 -0.00000 -0.00000 -0.00000 2.25402 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01047 0.00000 -0.00000 0.00001 0.00000 2.01047 A10 2.15140 -0.00000 -0.00000 -0.00000 -0.00000 2.15140 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92546 -0.00000 -0.00000 -0.00000 -0.00000 1.92546 A13 2.21614 -0.00000 0.00000 -0.00001 -0.00001 2.21613 A14 2.14159 0.00000 -0.00000 0.00001 0.00001 2.14160 A15 1.95789 -0.00000 0.00000 -0.00000 0.00000 1.95789 A16 1.87867 0.00000 -0.00000 0.00000 0.00000 1.87867 A17 1.90757 -0.00000 0.00000 -0.00001 -0.00001 1.90756 A18 1.92150 -0.00000 0.00000 -0.00001 -0.00001 1.92150 A19 1.88460 0.00000 0.00000 0.00001 0.00001 1.88461 A20 1.91351 0.00000 -0.00000 0.00001 0.00000 1.91351 A21 1.83583 0.00000 -0.00000 0.00001 0.00001 1.83583 A22 1.95561 0.00000 -0.00000 0.00000 -0.00000 1.95561 A23 1.95686 -0.00000 -0.00000 0.00000 -0.00000 1.95685 A24 1.93385 -0.00000 -0.00000 -0.00002 -0.00002 1.93384 A25 1.93224 -0.00000 -0.00001 -0.00002 -0.00003 1.93221 A26 1.85139 0.00000 0.00002 0.00002 0.00004 1.85143 A27 2.09260 -0.00000 0.00000 -0.00001 -0.00000 2.09260 A28 2.12991 -0.00000 0.00000 0.00000 0.00000 2.12991 A29 2.05946 0.00000 -0.00000 0.00001 0.00000 2.05946 A30 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A31 2.13704 0.00000 -0.00001 0.00001 0.00000 2.13705 A32 2.07087 -0.00000 0.00000 -0.00001 -0.00000 2.07087 A33 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12861 0.00000 -0.00000 0.00001 0.00001 2.12862 A36 2.07740 -0.00000 -0.00000 -0.00001 -0.00001 2.07739 A37 2.06202 0.00000 -0.00000 0.00001 0.00001 2.06203 A38 2.14255 -0.00000 0.00000 -0.00000 -0.00000 2.14254 A39 2.07354 0.00000 0.00000 0.00001 0.00001 2.07355 A40 2.04679 0.00000 -0.00000 0.00001 0.00001 2.04680 A41 2.08601 -0.00000 0.00000 0.00000 0.00000 2.08601 A42 2.14977 -0.00000 0.00000 -0.00001 -0.00001 2.14976 A43 2.23005 -0.00000 0.00000 -0.00001 -0.00001 2.23004 A44 2.04145 0.00000 0.00000 0.00001 0.00001 2.04146 A45 2.01168 0.00000 -0.00000 -0.00000 -0.00001 2.01168 A46 1.96691 0.00000 -0.00000 0.00000 0.00000 1.96692 A47 2.19068 0.00000 -0.00000 0.00000 0.00000 2.19068 A48 2.12430 -0.00000 0.00000 -0.00001 -0.00001 2.12429 A49 1.95051 -0.00000 0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 0.00000 -0.00000 0.00000 0.00000 2.09835 A51 2.23430 0.00000 -0.00000 0.00000 0.00000 2.23430 A52 1.99536 0.00000 -0.00000 0.00000 0.00000 1.99536 A53 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A54 2.18783 -0.00000 0.00000 -0.00000 0.00000 2.18783 A55 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A56 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A57 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A58 2.10495 0.00000 -0.00000 0.00000 0.00000 2.10495 A59 2.10953 -0.00000 0.00000 -0.00000 -0.00000 2.10952 A60 2.06869 0.00000 0.00000 0.00000 0.00000 2.06870 A61 2.08935 0.00000 -0.00000 0.00000 0.00000 2.08935 A62 2.09890 -0.00000 -0.00000 0.00000 0.00000 2.09890 A63 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A64 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A67 2.08841 0.00000 -0.00000 0.00000 0.00000 2.08841 A68 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A71 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09750 0.00000 -0.00000 0.00000 -0.00000 2.09750 A73 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D2 3.08073 0.00000 0.00000 0.00001 0.00001 3.08074 D3 0.00172 0.00000 0.00000 0.00000 0.00000 0.00172 D4 3.13661 0.00000 -0.00001 0.00000 -0.00000 3.13660 D5 -2.88431 -0.00000 -0.00005 0.00001 -0.00003 -2.88434 D6 -0.78188 -0.00000 -0.00005 0.00000 -0.00005 -0.78193 D7 1.29772 0.00000 -0.00003 0.00003 -0.00000 1.29771 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13612 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D10 -0.00444 0.00000 -0.00000 0.00001 0.00001 -0.00444 D11 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D12 -0.00378 0.00000 -0.00000 0.00001 0.00001 -0.00377 D13 -3.11433 0.00000 0.00000 0.00002 0.00002 -3.11431 D14 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D15 -3.13314 -0.00000 0.00000 -0.00000 -0.00000 -3.13314 D16 0.00546 -0.00000 0.00000 -0.00001 -0.00001 0.00545 D17 -3.13789 -0.00000 0.00000 -0.00000 0.00000 -3.13789 D18 3.11277 -0.00000 0.00000 -0.00002 -0.00002 3.11275 D19 -0.03058 -0.00000 -0.00000 -0.00001 -0.00001 -0.03059 D20 1.78168 -0.00000 -0.00001 -0.00001 -0.00001 1.78167 D21 -0.33473 0.00000 -0.00001 0.00000 -0.00000 -0.33474 D22 -2.41182 -0.00000 -0.00000 -0.00000 -0.00001 -2.41183 D23 -1.32224 -0.00000 -0.00000 0.00000 0.00000 -1.32224 D24 2.84453 0.00000 -0.00000 0.00001 0.00001 2.84454 D25 0.76744 0.00000 -0.00000 0.00001 0.00001 0.76745 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07975 -0.00000 -0.00000 -0.00001 -0.00001 -3.07976 D28 -0.00888 -0.00000 -0.00000 -0.00000 -0.00000 -0.00888 D29 -3.14104 -0.00000 -0.00000 -0.00000 -0.00001 -3.14105 D30 1.14103 0.00000 0.00001 0.00003 0.00004 1.14107 D31 -0.97568 0.00000 0.00002 0.00003 0.00004 -0.97563 D32 -3.02483 -0.00000 -0.00000 0.00002 0.00002 -3.02480 D33 -3.05054 0.00000 0.00001 0.00002 0.00003 -3.05051 D34 1.11593 0.00000 0.00001 0.00002 0.00004 1.11597 D35 -0.93322 -0.00000 -0.00000 0.00002 0.00002 -0.93320 D36 -0.96200 0.00000 0.00001 0.00003 0.00004 -0.96196 D37 -3.07871 0.00000 0.00001 0.00003 0.00005 -3.07867 D38 1.15532 -0.00000 -0.00000 0.00003 0.00002 1.15535 D39 -0.04216 -0.00000 -0.00002 -0.00002 -0.00004 -0.04220 D40 -3.12974 -0.00000 -0.00002 -0.00001 -0.00003 -3.12978 D41 2.00233 0.00000 -0.00003 -0.00002 -0.00004 2.00228 D42 -1.08525 0.00000 -0.00003 -0.00001 -0.00004 -1.08529 D43 -2.18281 -0.00000 -0.00003 -0.00003 -0.00006 -2.18287 D44 1.01280 -0.00000 -0.00003 -0.00003 -0.00006 1.01274 D45 0.11130 -0.00000 0.00005 -0.00001 0.00004 0.11134 D46 -3.02609 -0.00000 0.00003 -0.00001 0.00002 -3.02607 D47 -1.93293 -0.00000 0.00007 -0.00002 0.00005 -1.93288 D48 1.21287 -0.00000 0.00005 -0.00002 0.00003 1.21290 D49 2.25116 0.00000 0.00006 0.00000 0.00006 2.25122 D50 -0.88623 0.00000 0.00004 0.00000 0.00005 -0.88619 D51 -3.11135 0.00000 -0.00000 -0.00000 -0.00001 -3.11135 D52 -0.02731 -0.00000 0.00001 -0.00002 -0.00001 -0.02732 D53 -0.02161 -0.00000 -0.00000 -0.00001 -0.00001 -0.02162 D54 3.06243 -0.00000 0.00001 -0.00002 -0.00001 3.06241 D55 0.05320 -0.00000 0.00001 -0.00001 -0.00000 0.05319 D56 -3.12623 -0.00000 0.00001 -0.00000 0.00001 -3.12622 D57 -3.03537 0.00000 0.00001 -0.00001 0.00000 -3.03537 D58 0.06839 -0.00000 0.00000 0.00000 0.00001 0.06840 D59 3.13910 0.00000 -0.00000 0.00000 -0.00000 3.13910 D60 -0.05257 0.00000 0.00000 0.00001 0.00001 -0.05256 D61 0.05286 0.00000 -0.00002 0.00002 0.00000 0.05286 D62 -3.13881 0.00000 -0.00001 0.00002 0.00002 -3.13880 D63 -3.10964 -0.00000 0.00000 -0.00000 0.00000 -3.10963 D64 0.08360 -0.00000 0.00000 -0.00001 -0.00001 0.08359 D65 0.08276 -0.00000 -0.00000 -0.00001 -0.00001 0.08275 D66 -3.00719 -0.00000 -0.00000 -0.00002 -0.00002 -3.00721 D67 -0.03642 0.00000 0.00000 0.00001 0.00001 -0.03641 D68 3.05102 0.00000 0.00000 0.00001 0.00002 3.05104 D69 3.06407 -0.00000 -0.00001 0.00001 0.00000 3.06407 D70 -0.03888 0.00000 -0.00000 -0.00000 -0.00001 -0.03889 D71 0.07779 -0.00000 -0.00004 -0.00001 -0.00005 0.07775 D72 -3.12250 -0.00000 -0.00003 -0.00000 -0.00003 -3.12254 D73 -3.06794 -0.00000 -0.00002 -0.00001 -0.00003 -3.06797 D74 0.01495 -0.00000 -0.00001 -0.00000 -0.00002 0.01493 D75 0.00364 0.00000 0.00000 -0.00000 0.00000 0.00364 D76 3.13525 0.00000 0.00000 0.00000 0.00001 3.13526 D77 -3.13059 -0.00000 0.00001 -0.00000 0.00001 -3.13059 D78 0.00102 -0.00000 0.00001 0.00000 0.00001 0.00103 D79 -3.08462 -0.00000 0.00002 -0.00002 0.00000 -3.08461 D80 0.05728 -0.00000 0.00002 -0.00002 0.00001 0.05729 D81 0.06751 -0.00000 0.00002 -0.00002 -0.00000 0.06751 D82 -3.07377 -0.00000 0.00002 -0.00002 0.00000 -3.07377 D83 -3.13888 0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 0.00000 -0.00000 0.00000 -3.13431 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00218 D90 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D91 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13601 0.00000 -0.00000 0.00000 0.00000 3.13601 D94 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13904 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-5.777232D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190625 5.353970 7.722210 2 9 0 -0.344902 7.429008 1.437103 3 9 0 2.935811 10.161367 4.811748 4 8 0 2.706441 5.928518 5.037265 5 1 0 1.760067 5.737577 4.981295 6 7 0 5.192261 6.072815 1.649755 7 7 0 4.919202 8.139704 2.529902 8 7 0 4.746651 7.191491 3.478697 9 7 0 1.871527 7.726486 8.747216 10 7 0 -0.085580 9.146174 15.956794 11 6 0 5.184180 7.418244 1.455644 12 6 0 4.908900 5.969512 2.935844 13 6 0 4.399725 7.547486 4.832170 14 6 0 2.895106 7.320928 5.129582 15 6 0 2.003488 8.103100 4.110031 16 6 0 1.188617 7.401926 3.215243 17 6 0 0.434410 8.116978 2.296223 18 6 0 0.418367 9.513153 2.279887 19 6 0 1.252935 10.205059 3.142294 20 6 0 2.035845 9.495627 4.013911 21 6 0 2.542045 7.843248 6.467424 22 6 0 2.191957 7.121705 7.592040 23 6 0 1.765681 5.502074 9.344409 24 6 0 1.638447 6.848686 9.729049 25 6 0 1.271274 7.318842 11.073954 26 6 0 1.086972 6.426627 12.139273 27 6 0 0.737968 6.892204 13.397428 28 6 0 0.568690 8.267733 13.606838 29 6 0 0.752778 9.169388 12.548495 30 6 0 1.101175 8.693325 11.295298 31 6 0 0.207987 8.752053 14.902961 32 1 0 5.385348 7.880954 0.498685 33 1 0 4.813374 5.058848 3.509013 34 1 0 1.163481 6.319334 3.177843 35 1 0 -0.290738 10.011597 1.618650 36 1 0 2.551878 8.921085 6.593231 37 1 0 1.619043 4.619019 9.951759 38 1 0 1.218113 5.359196 12.000044 39 1 0 0.597451 6.197059 14.217687 40 1 0 0.621675 10.233242 12.713453 41 1 0 1.244752 9.382682 10.471021 42 1 0 4.654852 8.595506 4.973073 43 1 0 4.977120 6.932467 5.526554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087824 0.000000 3 F 5.668964 5.442160 0.000000 4 O 2.793761 4.952104 4.245054 0.000000 5 H 2.800919 4.455686 4.580507 0.967065 0.000000 6 N 6.811848 5.704792 5.639683 4.204206 4.794945 7 N 6.493497 5.423107 3.637002 4.009056 4.664727 8 N 5.283669 5.490759 3.725095 2.861240 3.645731 9 N 2.604092 7.644528 4.748605 4.206365 4.260322 10 N 9.347208 14.623179 11.591871 11.721126 11.639868 11 C 7.245167 5.529124 4.882963 4.602878 5.194171 12 C 5.538701 5.654980 4.998375 3.044417 3.762022 13 C 4.247819 5.835410 2.995970 2.351666 3.204029 14 C 3.329705 4.913628 2.858456 1.408163 1.953792 15 C 4.543190 3.621310 2.366030 2.466316 2.532598 16 C 5.050832 2.348233 3.635386 2.791861 2.493102 17 C 6.337179 1.348599 4.094436 4.179090 3.824726 18 C 7.075209 2.374137 3.628779 5.068336 4.832468 19 C 6.737059 3.628667 2.370877 4.898204 4.857726 20 C 5.561363 4.071709 1.374662 3.771103 3.890350 21 C 2.809713 5.814654 2.875759 2.395532 2.693310 22 C 1.772522 6.664333 4.186035 2.866228 2.986356 23 C 1.683461 8.407921 6.604789 4.429263 4.369468 24 C 2.562514 8.545573 6.069338 4.898995 4.877552 25 C 3.992507 9.772055 7.075723 6.358798 6.313462 26 C 4.677509 10.843961 8.429657 7.301322 7.222499 27 C 6.056771 12.021237 9.446261 8.642679 8.556234 28 C 6.763839 12.232766 9.302833 9.136710 9.067582 29 C 6.318057 11.300304 8.099809 8.410624 8.369854 30 C 5.010504 10.043588 6.896192 7.027376 7.002658 31 C 8.187857 13.541990 10.547975 10.561561 10.485012 32 H 8.292842 5.824144 5.459215 5.620255 6.150652 33 H 4.971613 6.043036 5.590891 2.744275 3.457018 34 H 4.757964 2.556712 4.535639 2.447634 1.986654 35 H 8.068711 2.589529 4.541908 6.110773 5.812093 36 H 3.758910 6.099450 2.204402 3.376444 3.655137 37 H 2.416143 9.178915 7.672758 5.200910 5.096721 38 H 4.386988 10.876712 8.813792 7.142796 7.049802 39 H 6.740937 12.874357 10.471645 9.423380 9.320608 40 H 7.154118 11.659935 8.233914 9.044377 9.016274 41 H 4.968013 9.378461 5.957634 6.602536 6.609798 42 H 4.913016 6.233887 2.330890 3.303521 4.067875 43 H 3.882925 6.730088 3.886346 2.530474 3.474837 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352440 0.000000 9 N 8.008486 6.936431 6.025766 0.000000 10 N 15.556108 14.364619 13.523097 7.604196 0.000000 11 C 1.359383 1.320889 2.082208 8.014718 15.525446 12 C 1.320981 2.207856 1.346940 6.788566 14.303186 13 C 3.595906 2.433315 1.441867 4.663840 12.100868 14 C 4.352459 3.394952 2.484028 3.781463 11.377369 15 C 4.510353 3.316555 2.958810 4.654325 12.074685 16 C 4.499606 3.864100 3.573975 5.583407 12.923355 17 C 5.218588 4.490933 4.566201 6.620657 13.709152 18 C 5.918028 4.712366 5.055819 6.865144 13.691108 19 C 5.900966 4.252321 4.626101 6.159637 12.927655 20 C 5.221861 3.514906 3.597773 5.055792 12.134868 21 C 5.776505 4.608996 3.770619 2.379218 9.932279 22 C 6.738898 5.839472 4.842615 1.342709 8.902515 23 C 8.442446 7.958599 6.793150 2.305614 7.773691 24 C 8.860393 8.016096 6.988945 1.337481 6.858245 25 C 10.283105 9.326415 8.353586 2.437250 5.387237 26 C 11.269808 10.486212 9.433126 3.716344 4.831592 27 C 12.590470 11.710769 10.702352 4.858544 3.508414 28 C 13.006417 11.901338 11.008764 5.060262 2.592687 29 C 12.168825 10.899154 10.105659 4.217023 3.509970 30 C 10.800026 9.576847 8.754671 2.832127 4.831460 31 C 14.410718 13.253797 12.391475 6.458510 1.162788 32 H 2.152118 2.100020 3.124702 8.967110 16.446428 33 H 2.151401 3.234429 2.133902 6.573395 13.987610 34 H 4.315888 4.223626 3.700038 5.787860 13.147348 35 H 6.751166 5.610512 6.065316 7.791892 14.365703 36 H 6.286670 4.767119 4.184358 2.555307 9.730527 37 H 9.154489 8.852696 7.635449 3.342309 7.711117 38 H 11.109977 10.541009 9.403257 4.075770 5.629981 39 H 13.382101 12.611730 11.555547 5.821381 3.491175 40 H 12.672996 11.249727 10.561648 4.855614 3.493020 41 H 10.215321 8.837871 8.121405 2.471302 5.649728 42 H 4.206806 2.499344 2.052522 4.769303 11.975687 43 H 3.976790 3.231207 2.077000 4.543989 11.803446 11 12 13 14 15 11 C 0.000000 12 C 2.089402 0.000000 13 C 3.468862 2.518991 0.000000 14 C 4.329798 3.270195 1.550374 0.000000 15 C 4.199000 3.791086 2.563619 1.564053 0.000000 16 C 4.365888 3.996296 3.598174 2.565807 1.398680 17 C 4.873922 5.004177 4.741210 3.836228 2.398353 18 C 5.270768 5.757826 5.121446 4.365874 2.801837 19 C 5.105469 5.598979 4.452040 3.868366 2.432710 20 C 4.557660 4.674416 3.170604 2.590824 1.396215 21 C 5.681501 4.645960 2.492490 1.478949 2.432051 22 C 6.833498 5.512666 3.559832 2.568619 3.622574 23 C 8.808545 7.153183 5.610900 4.727430 5.849838 24 C 9.019193 7.590549 5.665015 4.791377 5.768897 25 C 10.384248 9.015644 6.985653 6.162174 7.046093 26 C 11.485224 9.975931 8.100890 7.294168 8.253441 27 C 12.753499 11.300122 9.338174 8.555368 9.451114 28 C 13.025970 11.746886 9.601581 8.841522 9.605992 29 C 12.072911 10.950598 8.687488 7.940191 8.597030 30 C 10.729192 9.581148 7.346114 6.566408 7.265714 31 C 14.400413 13.154961 10.974629 10.236585 10.960489 32 H 1.081823 3.133746 4.456653 5.287736 4.952590 33 H 3.149694 1.080257 2.848714 3.379793 4.186186 34 H 4.509944 3.769496 3.836461 2.794817 2.180919 35 H 6.060262 6.716375 6.196693 5.451234 3.887520 36 H 5.965094 5.257739 2.898732 2.195581 2.671351 37 H 9.629633 7.865751 6.520606 5.672921 6.812665 38 H 11.452237 9.805820 8.141847 7.339205 8.390359 39 H 13.616135 12.079749 10.216108 9.441184 10.381457 40 H 12.469119 11.496144 9.143389 8.435944 8.970272 41 H 10.032704 9.047353 6.717026 5.958646 6.532626 42 H 3.746791 3.333270 1.087791 2.178474 2.831437 43 H 4.105017 2.764726 1.092613 2.154825 3.495626 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434226 1.396363 0.000000 19 C 2.804819 2.397061 1.385274 0.000000 20 C 2.395673 2.723181 2.371367 1.369656 0.000000 21 C 3.550101 4.681450 4.983379 4.277435 3.001053 22 C 4.499063 5.667911 6.089632 5.494458 4.296845 23 C 6.442757 7.634588 8.234773 7.800462 6.666008 24 C 6.552717 7.635782 8.004874 7.402648 6.310865 25 C 7.859585 8.853582 9.103740 8.440487 7.427460 26 C 8.977743 10.008434 10.352835 9.759597 8.737312 27 C 10.204891 11.172688 11.426778 10.789253 9.824087 28 C 10.446012 11.312416 11.396205 10.664337 9.781845 29 C 9.509126 10.311062 10.279802 9.476254 8.636655 30 C 8.183071 9.042130 9.078326 8.293362 7.384842 31 C 11.806238 12.624755 12.647749 11.896068 11.066408 32 H 5.022122 5.272441 5.523373 5.428349 5.116948 33 H 4.326105 5.477074 6.377121 6.268548 5.258764 34 H 1.083530 2.130804 3.400295 3.886918 3.398362 35 H 3.398232 2.138814 1.090188 2.177578 3.378830 36 H 3.946788 4.857421 4.848439 3.904461 2.692449 37 H 7.301403 8.499782 9.178878 8.815140 7.695002 38 H 9.019221 10.118482 10.600774 10.096699 9.030895 39 H 11.083996 12.076174 12.391111 11.796527 10.819730 40 H 9.927425 10.631666 10.460362 9.591995 8.844545 41 H 7.521494 8.311798 8.233749 7.374728 6.506370 42 H 4.065635 5.020622 5.103247 4.185146 2.930769 43 H 4.462657 5.698624 6.163037 5.501283 4.184373 21 22 23 24 25 21 C 0.000000 22 C 1.381284 0.000000 23 C 3.789575 2.423987 0.000000 24 C 3.527582 2.224347 1.406236 0.000000 25 C 4.807284 3.606972 2.556640 1.471269 0.000000 26 C 6.024444 4.730905 3.021045 2.508274 1.401756 27 C 7.223858 5.989097 4.406316 3.777534 2.421769 28 C 7.419268 6.334522 5.220149 4.265597 2.794551 29 C 6.476075 5.552539 4.974066 3.757571 2.422319 30 C 5.109511 4.168203 3.798897 2.478808 1.402544 31 C 8.799548 7.748790 6.624672 5.695471 4.224449 32 H 6.611478 7.816002 9.849259 10.015212 11.361245 33 H 4.654462 5.272411 6.598236 7.209197 8.653460 34 H 3.878672 4.602900 6.249567 6.589697 7.959849 35 H 6.019719 7.084958 9.178889 8.916520 9.954576 36 H 1.085199 2.089241 4.458332 3.868145 4.927880 37 H 4.836132 3.487111 1.081741 2.240846 2.944369 38 H 6.207511 4.846164 2.715261 2.748214 2.168105 39 H 8.158306 6.877254 5.059309 4.653618 3.405215 40 H 6.957928 6.194863 5.919726 4.625550 3.406415 41 H 4.481251 3.781236 4.074278 2.669579 2.150271 42 H 2.694983 3.885477 6.084835 5.896557 7.092195 43 H 2.764841 3.472632 5.189930 5.367934 6.682531 26 27 28 29 30 26 C 0.000000 27 C 1.386189 0.000000 28 C 2.410815 1.401637 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791936 2.409955 1.385106 0.000000 31 C 3.717283 2.450826 1.429899 2.452443 3.717051 32 H 12.493775 13.746030 13.970449 12.973769 11.643923 33 H 9.499383 10.851308 11.414041 10.728337 9.360346 34 H 8.962399 10.244469 10.626098 9.803091 8.457706 35 H 11.199714 12.228183 12.144806 11.011801 9.864724 36 H 6.255146 7.328282 7.317826 6.226040 4.926038 37 H 2.887173 4.220936 5.270290 5.310303 4.321256 38 H 1.084431 2.129163 3.385723 3.877486 3.409803 39 H 2.147588 1.084341 2.159086 3.412487 3.876266 40 H 3.877693 3.412313 2.159669 1.084521 2.147656 41 H 3.397973 3.875973 3.396103 2.145561 1.084094 42 H 8.293868 9.445262 9.557513 8.540641 7.253187 43 H 7.688770 8.939949 9.300977 8.494500 7.169517 31 32 33 34 35 31 C 0.000000 32 H 15.331245 0.000000 33 H 12.832436 4.165755 0.000000 34 H 12.012888 5.238388 3.875592 0.000000 35 H 13.353206 6.165380 7.359019 4.263642 0.000000 36 H 8.635624 6.801024 5.435406 4.512386 5.832336 37 H 6.602080 10.685779 7.204594 6.998895 10.107812 38 H 4.578074 12.490251 9.225709 8.874462 11.475835 39 H 2.673813 14.627730 11.564827 11.055021 13.193760 40 H 2.675631 13.320150 11.360740 10.321826 11.134464 41 H 4.595070 10.901707 8.938689 7.910825 9.006539 42 H 10.881259 4.589592 3.830998 4.538004 6.141362 43 H 10.675792 5.132811 2.758211 4.520643 7.245901 36 37 38 39 40 36 H 0.000000 37 H 5.536936 0.000000 38 H 6.610567 2.214516 0.000000 39 H 8.329011 4.661760 2.450547 0.000000 40 H 6.550157 6.335709 4.961957 4.307444 0.000000 41 H 4.118119 4.806476 4.304307 4.960312 2.477938 42 H 2.674587 7.058038 8.465412 10.376799 8.880438 43 H 3.312733 6.017571 7.649273 9.760027 9.028651 41 42 43 41 H 0.000000 42 H 6.517351 0.000000 43 H 6.661973 1.782105 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148939 0.0583600 0.0551968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5974885701 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.000002 -0.000003 -0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3400. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3400. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3201 994. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 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 0.000000166 0.000000676 -0.000001375 2 9 -0.000002121 0.000000609 0.000000813 3 9 -0.000000267 0.000000071 -0.000000914 4 8 -0.000000870 0.000001639 0.000000380 5 1 -0.000000963 -0.000000228 -0.000000045 6 7 -0.000001378 0.000000121 0.000000127 7 7 -0.000001745 0.000000146 0.000000532 8 7 -0.000000273 0.000000693 -0.000000133 9 7 -0.000000380 0.000000532 0.000002774 10 7 0.000002544 0.000000203 0.000000574 11 6 -0.000001115 -0.000002877 -0.000001030 12 6 -0.000002325 -0.000001011 -0.000001607 13 6 0.000002088 0.000000878 -0.000001879 14 6 -0.000001236 -0.000004850 0.000000681 15 6 -0.000002348 0.000004675 -0.000003614 16 6 -0.000001135 -0.000001713 0.000000838 17 6 0.000000100 0.000000628 0.000001529 18 6 -0.000001296 0.000001403 -0.000000304 19 6 -0.000000493 -0.000000429 -0.000000651 20 6 0.000000411 -0.000001047 0.000003025 21 6 0.000000493 0.000001392 0.000002178 22 6 0.000000621 -0.000002313 -0.000003095 23 6 -0.000000656 -0.000000913 0.000002277 24 6 0.000001657 0.000001213 -0.000003224 25 6 0.000000822 -0.000000789 0.000000803 26 6 0.000000519 0.000000204 0.000001894 27 6 0.000001821 -0.000001279 -0.000000807 28 6 0.000001485 0.000001023 0.000001146 29 6 0.000002034 -0.000000264 -0.000000439 30 6 0.000001015 0.000001773 0.000001187 31 6 0.000002464 0.000000011 -0.000000052 32 1 -0.000001580 -0.000000289 -0.000000436 33 1 -0.000001165 -0.000000675 -0.000001340 34 1 -0.000000720 0.000000679 -0.000000497 35 1 0.000000036 0.000001127 0.000000723 36 1 0.000000249 -0.000000514 -0.000000081 37 1 0.000000173 0.000000306 0.000000059 38 1 0.000000638 0.000000198 0.000000147 39 1 0.000001458 0.000000111 0.000000357 40 1 0.000002035 0.000000304 0.000000420 41 1 0.000001299 -0.000000097 0.000000444 42 1 -0.000001048 -0.000000656 -0.000000420 43 1 -0.000001013 -0.000000671 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002895 RMS 0.000000527 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -6.77D-10 DEPred=-5.78D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.30D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00040 0.00302 0.00448 0.00662 0.01151 Eigenvalues --- 0.01185 0.01500 0.01541 0.01673 0.01786 Eigenvalues --- 0.01807 0.01856 0.02008 0.02061 0.02064 Eigenvalues --- 0.02077 0.02127 0.02132 0.02134 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02208 0.02239 Eigenvalues --- 0.02298 0.02331 0.02391 0.02480 0.02502 Eigenvalues --- 0.02525 0.02793 0.03900 0.04794 0.04877 Eigenvalues --- 0.05510 0.06199 0.06630 0.07161 0.07337 Eigenvalues --- 0.07688 0.08456 0.09538 0.11389 0.12764 Eigenvalues --- 0.14892 0.15746 0.15928 0.15949 0.15986 Eigenvalues --- 0.16003 0.16005 0.16011 0.16020 0.16102 Eigenvalues --- 0.16311 0.16707 0.19385 0.21372 0.22043 Eigenvalues --- 0.22364 0.22996 0.23282 0.23646 0.23816 Eigenvalues --- 0.23889 0.23958 0.24309 0.24903 0.25044 Eigenvalues --- 0.25097 0.25184 0.25592 0.25848 0.26666 Eigenvalues --- 0.27632 0.28081 0.32068 0.32785 0.34331 Eigenvalues --- 0.34519 0.34770 0.34969 0.35220 0.35316 Eigenvalues --- 0.35359 0.35385 0.35446 0.35530 0.35771 Eigenvalues --- 0.35856 0.35896 0.36536 0.37697 0.39583 Eigenvalues --- 0.40189 0.40883 0.41392 0.41731 0.42372 Eigenvalues --- 0.43150 0.44287 0.45186 0.45528 0.46455 Eigenvalues --- 0.46556 0.46602 0.47018 0.47334 0.48935 Eigenvalues --- 0.49131 0.50851 0.51492 0.52117 0.52197 Eigenvalues --- 0.53651 0.54250 0.55038 0.56582 0.57963 Eigenvalues --- 0.60762 0.65954 1.26810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.26741756D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.97837018D-04 Quartic linear search produced a step of 0.23518. Iteration 1 RMS(Cart)= 0.00019271 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 3.34958 -0.00000 -0.00000 -0.00001 -0.00001 3.34957 R2 3.18128 0.00000 0.00000 0.00001 0.00001 3.18129 R3 2.54848 0.00000 0.00000 0.00000 0.00000 2.54848 R4 2.59773 -0.00000 -0.00000 -0.00001 -0.00001 2.59773 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66104 -0.00000 -0.00000 -0.00001 -0.00001 2.66103 R7 2.56886 -0.00000 -0.00000 -0.00000 -0.00000 2.56886 R8 2.49629 -0.00000 0.00000 -0.00000 0.00000 2.49629 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49612 0.00000 0.00000 0.00000 0.00000 2.49612 R11 2.54535 0.00000 -0.00000 0.00000 0.00000 2.54535 R12 2.72473 -0.00000 0.00000 -0.00000 -0.00000 2.72473 R13 2.53735 0.00000 0.00000 0.00000 0.00000 2.53736 R14 2.52747 -0.00000 -0.00000 -0.00000 -0.00000 2.52747 R15 2.19735 -0.00000 -0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 -0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92978 0.00000 0.00000 0.00000 0.00001 2.92979 R19 2.05563 -0.00000 0.00000 -0.00000 0.00000 2.05563 R20 2.06474 -0.00000 0.00000 0.00000 0.00000 2.06474 R21 2.95563 0.00000 -0.00000 0.00001 0.00001 2.95564 R22 2.79481 0.00000 -0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 -0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.63874 0.00000 -0.00000 -0.00000 -0.00000 2.63874 R28 2.61779 -0.00000 -0.00000 -0.00000 -0.00000 2.61779 R29 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06016 R30 2.58828 0.00000 0.00000 0.00000 0.00000 2.58828 R31 2.61025 -0.00000 -0.00000 0.00000 -0.00000 2.61025 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R34 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 R35 2.78030 0.00000 -0.00000 0.00000 0.00000 2.78030 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64894 R37 2.65042 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R39 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R43 2.70212 -0.00000 0.00000 -0.00000 0.00000 2.70212 R44 2.61747 -0.00000 0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90725 0.00000 -0.00000 0.00000 -0.00000 1.90725 A3 1.78764 -0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78565 -0.00000 -0.00000 -0.00000 -0.00000 1.78565 A5 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A6 2.11312 -0.00000 0.00000 0.00000 0.00000 2.11312 A7 2.25402 0.00000 -0.00000 -0.00000 -0.00000 2.25402 A8 1.95793 -0.00000 -0.00000 0.00000 0.00000 1.95793 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15140 0.00000 -0.00000 0.00000 0.00000 2.15140 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12128 A12 1.92546 0.00000 -0.00000 -0.00000 -0.00000 1.92546 A13 2.21613 -0.00000 -0.00000 -0.00000 -0.00001 2.21612 A14 2.14160 0.00000 0.00000 0.00000 0.00001 2.14160 A15 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A16 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A17 1.90756 -0.00000 -0.00000 -0.00000 -0.00000 1.90756 A18 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 -0.00000 0.00000 -0.00000 -0.00000 1.88461 A20 1.91351 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.83583 0.00000 0.00000 0.00000 0.00000 1.83584 A22 1.95561 0.00000 -0.00000 0.00000 0.00000 1.95561 A23 1.95685 -0.00000 -0.00000 0.00000 0.00000 1.95685 A24 1.93384 -0.00000 -0.00000 -0.00001 -0.00001 1.93382 A25 1.93221 -0.00000 -0.00001 -0.00000 -0.00001 1.93220 A26 1.85143 0.00000 0.00001 0.00000 0.00001 1.85144 A27 2.09260 -0.00000 -0.00000 -0.00001 -0.00001 2.09259 A28 2.12991 -0.00000 0.00000 0.00000 0.00000 2.12991 A29 2.05946 0.00000 0.00000 0.00001 0.00001 2.05947 A30 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 A31 2.13705 0.00000 0.00000 0.00000 0.00001 2.13705 A32 2.07087 0.00000 -0.00000 -0.00000 -0.00000 2.07087 A33 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 A34 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A36 2.07739 -0.00000 -0.00000 -0.00000 -0.00001 2.07738 A37 2.06203 0.00000 0.00000 0.00001 0.00001 2.06204 A38 2.14254 -0.00000 -0.00000 -0.00000 -0.00000 2.14254 A39 2.07355 0.00000 0.00000 0.00001 0.00001 2.07356 A40 2.04680 0.00000 0.00000 0.00001 0.00001 2.04681 A41 2.08601 -0.00000 0.00000 -0.00000 0.00000 2.08601 A42 2.14976 -0.00000 -0.00000 -0.00001 -0.00001 2.14975 A43 2.23004 -0.00000 -0.00000 -0.00000 -0.00000 2.23004 A44 2.04146 0.00000 0.00000 0.00000 0.00001 2.04147 A45 2.01168 0.00000 -0.00000 -0.00000 -0.00000 2.01167 A46 1.96692 -0.00000 0.00000 -0.00000 0.00000 1.96692 A47 2.19068 0.00000 0.00000 0.00000 0.00001 2.19069 A48 2.12429 -0.00000 -0.00000 -0.00000 -0.00001 2.12429 A49 1.95051 -0.00000 -0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 0.00000 0.00000 -0.00001 -0.00000 2.09835 A51 2.23430 0.00000 0.00000 0.00001 0.00001 2.23431 A52 1.99536 0.00000 0.00000 -0.00000 0.00000 1.99536 A53 2.09995 0.00000 -0.00000 -0.00000 -0.00001 2.09995 A54 2.18783 -0.00000 0.00000 0.00001 0.00001 2.18784 A55 2.12249 0.00000 -0.00000 0.00001 0.00000 2.12249 A56 2.08024 -0.00000 0.00000 -0.00000 -0.00000 2.08024 A57 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A58 2.10495 0.00000 0.00000 0.00000 0.00000 2.10496 A59 2.10952 -0.00000 -0.00000 0.00000 0.00000 2.10953 A60 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06869 A61 2.08935 -0.00000 0.00000 0.00000 0.00000 2.08935 A62 2.09890 0.00000 0.00000 -0.00000 0.00000 2.09890 A63 2.09493 0.00000 -0.00000 -0.00000 -0.00000 2.09493 A64 2.09709 0.00000 -0.00000 -0.00000 -0.00000 2.09708 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09243 A66 2.09368 -0.00000 -0.00000 0.00000 0.00000 2.09368 A67 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A68 2.09440 0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 0.00000 -0.00000 -0.00000 -0.00000 2.09750 A73 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D2 3.08074 -0.00000 0.00000 0.00001 0.00001 3.08075 D3 0.00172 -0.00000 0.00000 0.00001 0.00001 0.00173 D4 3.13660 0.00000 -0.00000 0.00003 0.00003 3.13663 D5 -2.88434 0.00000 -0.00001 0.00000 -0.00000 -2.88434 D6 -0.78193 -0.00000 -0.00001 0.00000 -0.00001 -0.78194 D7 1.29771 0.00000 -0.00000 0.00000 0.00000 1.29772 D8 0.00212 0.00000 -0.00000 0.00001 0.00001 0.00212 D9 3.13612 0.00000 -0.00000 0.00001 0.00000 3.13612 D10 -0.00444 -0.00000 0.00000 -0.00002 -0.00002 -0.00445 D11 3.13899 0.00000 -0.00000 0.00000 0.00000 3.13899 D12 -0.00377 -0.00000 0.00000 -0.00002 -0.00002 -0.00379 D13 -3.11431 -0.00000 0.00000 -0.00000 0.00000 -3.11431 D14 0.00101 0.00000 -0.00000 0.00001 0.00001 0.00101 D15 -3.13314 0.00000 -0.00000 0.00001 0.00001 -3.13313 D16 0.00545 0.00000 -0.00000 0.00002 0.00002 0.00547 D17 -3.13789 0.00000 0.00000 0.00000 0.00001 -3.13788 D18 3.11275 0.00000 -0.00001 0.00001 0.00000 3.11275 D19 -0.03059 -0.00000 -0.00000 -0.00001 -0.00001 -0.03060 D20 1.78167 -0.00000 -0.00000 -0.00000 -0.00000 1.78166 D21 -0.33474 0.00000 -0.00000 0.00000 -0.00000 -0.33474 D22 -2.41183 -0.00000 -0.00000 -0.00000 -0.00001 -2.41184 D23 -1.32224 0.00000 0.00000 0.00002 0.00002 -1.32222 D24 2.84454 0.00000 0.00000 0.00002 0.00002 2.84456 D25 0.76745 -0.00000 0.00000 0.00001 0.00001 0.76746 D26 0.01006 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D27 -3.07976 0.00000 -0.00000 -0.00001 -0.00002 -3.07977 D28 -0.00888 -0.00000 -0.00000 0.00001 0.00001 -0.00887 D29 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D30 1.14107 -0.00000 0.00001 -0.00003 -0.00003 1.14105 D31 -0.97563 -0.00000 0.00001 -0.00003 -0.00002 -0.97566 D32 -3.02480 -0.00000 0.00001 -0.00003 -0.00003 -3.02483 D33 -3.05051 0.00000 0.00001 -0.00003 -0.00002 -3.05053 D34 1.11597 0.00000 0.00001 -0.00003 -0.00002 1.11595 D35 -0.93320 -0.00000 0.00000 -0.00003 -0.00002 -0.93322 D36 -0.96196 0.00000 0.00001 -0.00003 -0.00002 -0.96199 D37 -3.07867 0.00000 0.00001 -0.00003 -0.00002 -3.07869 D38 1.15535 -0.00000 0.00001 -0.00003 -0.00002 1.15532 D39 -0.04220 -0.00000 -0.00001 -0.00000 -0.00001 -0.04221 D40 -3.12978 0.00000 -0.00001 -0.00000 -0.00001 -3.12979 D41 2.00228 0.00000 -0.00001 0.00000 -0.00001 2.00228 D42 -1.08529 0.00000 -0.00001 -0.00000 -0.00001 -1.08530 D43 -2.18287 -0.00000 -0.00001 -0.00001 -0.00002 -2.18289 D44 1.01274 -0.00000 -0.00001 -0.00001 -0.00002 1.01272 D45 0.11134 -0.00000 0.00001 -0.00002 -0.00001 0.11133 D46 -3.02607 -0.00000 0.00001 -0.00001 -0.00000 -3.02607 D47 -1.93288 -0.00000 0.00001 -0.00003 -0.00001 -1.93289 D48 1.21290 -0.00000 0.00001 -0.00001 -0.00000 1.21290 D49 2.25122 0.00000 0.00001 -0.00002 -0.00000 2.25122 D50 -0.88619 0.00000 0.00001 -0.00000 0.00001 -0.88618 D51 -3.11135 0.00000 -0.00000 0.00000 0.00000 -3.11135 D52 -0.02732 -0.00000 -0.00000 -0.00001 -0.00001 -0.02733 D53 -0.02162 0.00000 -0.00000 0.00000 0.00000 -0.02162 D54 3.06241 -0.00000 -0.00000 -0.00001 -0.00001 3.06240 D55 0.05319 0.00000 -0.00000 0.00001 0.00001 0.05320 D56 -3.12622 -0.00000 0.00000 -0.00002 -0.00001 -3.12624 D57 -3.03537 0.00000 0.00000 0.00001 0.00001 -3.03536 D58 0.06840 -0.00000 0.00000 -0.00002 -0.00001 0.06839 D59 3.13910 0.00000 -0.00000 0.00001 0.00001 3.13910 D60 -0.05256 0.00000 0.00000 0.00001 0.00001 -0.05254 D61 0.05286 0.00000 0.00000 0.00002 0.00002 0.05287 D62 -3.13880 0.00000 0.00000 0.00002 0.00002 -3.13877 D63 -3.10963 -0.00000 0.00000 -0.00001 -0.00001 -3.10964 D64 0.08359 -0.00000 -0.00000 -0.00001 -0.00001 0.08358 D65 0.08275 -0.00000 -0.00000 -0.00001 -0.00002 0.08273 D66 -3.00721 -0.00000 -0.00000 -0.00001 -0.00002 -3.00723 D67 -0.03641 -0.00000 0.00000 0.00000 0.00000 -0.03641 D68 3.05104 0.00000 0.00000 0.00000 0.00000 3.05104 D69 3.06407 -0.00000 0.00000 -0.00001 -0.00001 3.06406 D70 -0.03889 0.00000 -0.00000 0.00001 0.00001 -0.03888 D71 0.07775 0.00000 -0.00001 0.00002 0.00001 0.07776 D72 -3.12254 -0.00000 -0.00001 0.00003 0.00002 -3.12251 D73 -3.06797 0.00000 -0.00001 0.00001 0.00000 -3.06797 D74 0.01493 0.00000 -0.00000 0.00002 0.00001 0.01495 D75 0.00364 0.00000 0.00000 -0.00001 -0.00001 0.00363 D76 3.13526 0.00000 0.00000 -0.00000 0.00000 3.13526 D77 -3.13059 -0.00000 0.00000 -0.00004 -0.00004 -3.13062 D78 0.00103 -0.00000 0.00000 -0.00002 -0.00002 0.00101 D79 -3.08461 -0.00000 0.00000 -0.00032 -0.00032 -3.08494 D80 0.05729 -0.00000 0.00000 -0.00031 -0.00031 0.05698 D81 0.06751 -0.00000 -0.00000 -0.00034 -0.00034 0.06717 D82 -3.07377 -0.00000 0.00000 -0.00033 -0.00033 -3.07410 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00760 -0.00000 0.00000 -0.00002 -0.00002 0.00757 D85 0.00240 -0.00000 -0.00000 -0.00001 -0.00001 0.00239 D86 -3.13431 -0.00000 0.00000 -0.00003 -0.00003 -3.13434 D87 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D90 3.14068 -0.00000 0.00000 0.00001 0.00001 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13601 0.00000 0.00000 0.00003 0.00003 3.13604 D94 -0.00406 0.00000 0.00000 0.00002 0.00002 -0.00404 D95 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13904 0.00000 -0.00000 0.00001 0.00001 3.13905 D98 -0.00211 0.00000 -0.00000 0.00001 0.00001 -0.00211 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001163 0.000006 NO RMS Displacement 0.000193 0.000004 NO Predicted change in Energy=-2.831492D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190746 5.353970 7.722232 2 9 0 -0.344902 7.428870 1.437104 3 9 0 2.935677 10.161398 4.811745 4 8 0 2.706504 5.928533 5.037276 5 1 0 1.760135 5.737552 4.981321 6 7 0 5.192297 6.072858 1.649774 7 7 0 4.919142 8.139757 2.529866 8 7 0 4.746652 7.191563 3.478689 9 7 0 1.871548 7.726477 8.747225 10 7 0 -0.085621 9.146192 15.956775 11 6 0 5.184149 7.418279 1.455626 12 6 0 4.908942 5.969575 2.935866 13 6 0 4.399719 7.547576 4.832156 14 6 0 2.895111 7.320947 5.129586 15 6 0 2.003455 8.103083 4.110032 16 6 0 1.188620 7.401865 3.215243 17 6 0 0.434381 8.116880 2.296221 18 6 0 0.418278 9.513052 2.279870 19 6 0 1.252808 10.204996 3.142282 20 6 0 2.035744 9.495610 4.013916 21 6 0 2.542053 7.843257 6.467432 22 6 0 2.192005 7.121701 7.592051 23 6 0 1.765793 5.502063 9.344432 24 6 0 1.638494 6.848674 9.729060 25 6 0 1.271298 7.318832 11.073960 26 6 0 1.086645 6.426596 12.139201 27 6 0 0.737627 6.892179 13.397348 28 6 0 0.568681 8.267737 13.606833 29 6 0 0.753113 9.169413 12.548569 30 6 0 1.101523 8.693344 11.295378 31 6 0 0.207960 8.752065 14.902949 32 1 0 5.385289 7.880974 0.498654 33 1 0 4.813464 5.058919 3.509055 34 1 0 1.163543 6.319271 3.177835 35 1 0 -0.290837 10.011467 1.618623 36 1 0 2.551843 8.921094 6.593243 37 1 0 1.619218 4.619001 9.951788 38 1 0 1.217500 5.359138 11.999913 39 1 0 0.596835 6.197015 14.217545 40 1 0 0.622266 10.233290 12.713583 41 1 0 1.245363 9.382720 10.471163 42 1 0 4.654788 8.595614 4.973031 43 1 0 4.977151 6.932601 5.526549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087845 0.000000 3 F 5.668970 5.442160 0.000000 4 O 2.793764 4.952103 4.245060 0.000000 5 H 2.800920 4.455694 4.580509 0.967066 0.000000 6 N 6.811817 5.704785 5.639730 4.204185 4.794932 7 N 6.493490 5.423066 3.637050 4.009038 4.664712 8 N 5.283659 5.490748 3.725130 2.861231 3.645728 9 N 2.604090 7.644547 4.748602 4.206361 4.260313 10 N 9.347219 14.623176 11.591833 11.721124 11.639856 11 C 7.245149 5.529092 4.883017 4.602856 5.194154 12 C 5.538669 5.654972 4.998407 3.044395 3.762007 13 C 4.247824 5.835400 2.995981 2.351670 3.204035 14 C 3.329706 4.913630 2.858466 1.408159 1.953789 15 C 4.543202 3.621310 2.366030 2.466319 2.532604 16 C 5.050849 2.348233 3.635388 2.791860 2.493110 17 C 6.337198 1.348600 4.094435 4.179089 3.824733 18 C 7.075232 2.374135 3.628779 5.068337 4.832475 19 C 6.737070 3.628662 2.370876 4.898201 4.857726 20 C 5.561367 4.071714 1.374658 3.771103 3.890351 21 C 2.809713 5.814674 2.875764 2.395530 2.693310 22 C 1.772518 6.664355 4.186038 2.866223 2.986351 23 C 1.683464 8.407941 6.604793 4.429267 4.369466 24 C 2.562515 8.545586 6.069334 4.898994 4.877543 25 C 3.992512 9.772063 7.075710 6.358797 6.313451 26 C 4.677519 10.843836 8.429667 7.301325 7.222439 27 C 6.056780 12.021121 9.446259 8.642679 8.556180 28 C 6.763849 12.232769 9.302806 9.136710 9.067572 29 C 6.318063 11.300433 8.099757 8.410622 8.369887 30 C 5.010509 10.043735 6.896144 7.027374 7.002699 31 C 8.187868 13.541990 10.547941 10.561561 10.485001 32 H 8.292824 5.824103 5.459275 5.620232 6.150634 33 H 4.971575 6.043044 5.590919 2.744261 3.457011 34 H 4.757993 2.556709 4.535643 2.447636 1.986676 35 H 8.068740 2.589533 4.541904 6.110777 5.812106 36 H 3.758907 6.099478 2.204409 3.376444 3.655138 37 H 2.416143 9.178942 7.672762 5.200913 5.096721 38 H 4.387002 10.876480 8.813830 7.142804 7.049701 39 H 6.740947 12.874161 10.471657 9.423382 9.320526 40 H 7.154123 11.660154 8.233838 9.044373 9.016335 41 H 4.968017 9.378736 5.957559 6.602535 6.609887 42 H 4.913030 6.233857 2.330888 3.303523 4.067874 43 H 3.882931 6.730088 3.886347 2.530490 3.474853 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352439 0.000000 9 N 8.008473 6.936439 6.025764 0.000000 10 N 15.556095 14.364625 13.523094 7.604191 0.000000 11 C 1.359381 1.320890 2.082207 8.014719 15.525446 12 C 1.320982 2.207856 1.346940 6.788546 14.303168 13 C 3.595904 2.433314 1.441867 4.663842 12.100868 14 C 4.352457 3.394952 2.484030 3.781461 11.377360 15 C 4.510365 3.316549 2.958816 4.654331 12.074670 16 C 4.499598 3.864067 3.573964 5.583421 12.923352 17 C 5.218590 4.490901 4.566194 6.620674 13.709145 18 C 5.918042 4.712347 5.055819 6.865167 13.691101 19 C 5.900993 4.252325 4.626110 6.159649 12.927633 20 C 5.221898 3.514928 3.597794 5.055789 12.134833 21 C 5.776499 4.609001 3.770617 2.379216 9.932268 22 C 6.738879 5.839472 4.842608 1.342711 8.902514 23 C 8.442423 7.958602 6.793149 2.305614 7.773705 24 C 8.860377 8.016105 6.988946 1.337480 6.858250 25 C 10.283092 9.326426 8.353587 2.437246 5.387240 26 C 11.269854 10.486290 9.433202 3.716351 4.831592 27 C 12.590508 11.710837 10.702416 4.858547 3.508415 28 C 13.006405 11.901348 11.008764 5.060258 2.592687 29 C 12.168761 10.899101 10.105591 4.217010 3.509970 30 C 10.799957 9.576789 8.754596 2.832112 4.831460 31 C 14.410705 13.253805 12.391473 6.458506 1.162788 32 H 2.152117 2.100020 3.124701 8.967116 16.446433 33 H 2.151398 3.234430 2.133906 6.573367 13.987586 34 H 4.315848 4.223571 3.700010 5.787884 13.147365 35 H 6.751176 5.610485 6.065312 7.791922 14.365703 36 H 6.286679 4.767140 4.184365 2.555299 9.730500 37 H 9.154455 8.852692 7.635439 3.342312 7.711148 38 H 11.110076 10.541147 9.403401 4.075788 5.629979 39 H 13.382173 12.611836 11.555653 5.821387 3.491176 40 H 12.672895 11.249628 10.561531 4.855597 3.493019 41 H 10.215203 8.837749 8.121261 2.471277 5.649727 42 H 4.206810 2.499348 2.052524 4.769315 11.975695 43 H 3.976786 3.231207 2.076998 4.543981 11.803443 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468861 2.518989 0.000000 14 C 4.329798 3.270188 1.550378 0.000000 15 C 4.199005 3.791091 2.563617 1.564058 0.000000 16 C 4.365864 3.996285 3.598165 2.565807 1.398681 17 C 4.873904 5.004174 4.741200 3.836230 2.398352 18 C 5.270767 5.757831 5.121438 4.365880 2.801837 19 C 5.105491 5.598992 4.452033 3.868368 2.432704 20 C 4.557697 4.674438 3.170604 2.590827 1.396213 21 C 5.681503 4.645945 2.492485 1.478949 2.432064 22 C 6.833491 5.512639 3.559831 2.568617 3.622585 23 C 8.808536 7.153158 5.610912 4.727433 5.849850 24 C 9.019192 7.590529 5.665025 4.791377 5.768901 25 C 10.384249 9.015626 6.985661 6.162171 7.046091 26 C 11.485284 9.975981 8.100986 7.294184 8.253406 27 C 12.753551 11.300162 9.338254 8.555377 9.451077 28 C 13.025972 11.746869 9.601585 8.841515 9.605983 29 C 12.072859 10.950521 8.687412 7.940169 8.597053 30 C 10.729135 9.581064 7.346028 6.566386 7.265748 31 C 14.400414 13.154944 10.974631 10.236577 10.960477 32 H 1.081823 3.133745 4.456651 5.287736 4.952594 33 H 3.149691 1.080257 2.848717 3.379788 4.186198 34 H 4.509888 3.769462 3.836449 2.794819 2.180923 35 H 6.060253 6.716377 6.196682 5.451240 3.887521 36 H 5.965114 5.257735 2.898728 2.195585 2.671368 37 H 9.629614 7.865716 6.520611 5.672922 6.812678 38 H 11.452351 9.805932 8.142022 7.339241 8.390303 39 H 13.616222 12.079828 10.216236 9.441202 10.381402 40 H 12.469028 11.496025 9.143255 8.435910 8.970316 41 H 10.032595 9.047212 6.716853 5.958608 6.532699 42 H 3.746795 3.333273 1.087791 2.178474 2.831417 43 H 4.105014 2.764725 1.092613 2.154828 3.495628 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434227 1.396361 0.000000 19 C 2.804815 2.397055 1.385273 0.000000 20 C 2.395676 2.723185 2.371374 1.369658 0.000000 21 C 3.550119 4.681470 4.983404 4.277451 3.001060 22 C 4.499080 5.667931 6.089658 5.494474 4.296849 23 C 6.442775 7.634606 8.234797 7.800474 6.666010 24 C 6.552727 7.635794 8.004891 7.402655 6.310860 25 C 7.859591 8.853588 9.103750 8.440485 7.427446 26 C 8.977672 10.008336 10.352746 9.759532 8.737271 27 C 10.204825 11.172595 11.426692 10.789187 9.824040 28 C 10.446014 11.312415 11.396206 10.664324 9.781820 29 C 9.509199 10.311162 10.279901 9.476304 8.636657 30 C 8.183159 9.042247 9.078443 8.293428 7.384856 31 C 11.806236 12.624751 12.647745 11.896050 11.066377 32 H 5.022094 5.272418 5.523370 5.428375 5.116988 33 H 4.326108 5.477084 6.377135 6.268564 5.258786 34 H 1.083530 2.130802 3.400294 3.886913 3.398366 35 H 3.398237 2.138818 1.090188 2.177575 3.378834 36 H 3.946811 4.857448 4.848474 3.904488 2.692462 37 H 7.301424 8.499806 9.178906 8.815155 7.695007 38 H 9.019091 10.118303 10.600613 10.096594 9.030840 39 H 11.083886 12.076019 12.390967 11.796425 10.819669 40 H 9.927548 10.631836 10.460532 9.592090 8.844564 41 H 7.521661 8.312023 8.233974 7.374868 6.506419 42 H 4.065609 5.020591 5.103217 4.185119 2.930748 43 H 4.462657 5.698622 6.163033 5.501275 4.184369 21 22 23 24 25 21 C 0.000000 22 C 1.381284 0.000000 23 C 3.789578 2.423989 0.000000 24 C 3.527582 2.224349 1.406238 0.000000 25 C 4.807279 3.606973 2.556647 1.471270 0.000000 26 C 6.024459 4.730916 3.021049 2.508280 1.401757 27 C 7.223866 5.989105 4.406322 3.777538 2.421770 28 C 7.419260 6.334523 5.220162 4.265601 2.794554 29 C 6.476049 5.552531 4.974080 3.757573 2.422320 30 C 5.109485 4.168195 3.798910 2.478810 1.402545 31 C 8.799538 7.748790 6.624686 5.695476 4.224453 32 H 6.611485 7.815999 9.849252 10.015215 11.361251 33 H 4.654443 5.272378 6.598204 7.209169 8.653434 34 H 3.878695 4.602926 6.249597 6.589720 7.959870 35 H 6.019747 7.084991 9.178921 8.916545 9.954594 36 H 1.085198 2.089239 4.458329 3.868137 4.927866 37 H 4.836134 3.487112 1.081741 2.240853 2.944385 38 H 6.207546 4.846187 2.715259 2.748222 2.168106 39 H 8.158323 6.877265 5.059313 4.653623 3.405217 40 H 6.957891 6.194850 5.919742 4.625551 3.406416 41 H 4.481206 3.781220 4.074293 2.669580 2.150272 42 H 2.694982 3.885485 6.084859 5.896580 7.092215 43 H 2.764825 3.472621 5.189942 5.367940 6.682536 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401637 0.000000 29 C 2.793183 2.430322 1.402482 0.000000 30 C 2.418761 2.791934 2.409955 1.385106 0.000000 31 C 3.717283 2.450828 1.429899 2.452443 3.717051 32 H 12.493835 13.746083 13.970456 12.973726 11.643876 33 H 9.499428 10.851342 11.414018 10.728253 9.360255 34 H 8.962339 10.244418 10.626118 9.803184 8.457812 35 H 11.199613 12.228085 12.144815 11.011929 9.864872 36 H 6.255157 7.328283 7.317804 6.225994 4.925990 37 H 2.887180 4.220951 5.270318 5.310335 4.321286 38 H 1.084431 2.129159 3.385721 3.877483 3.409802 39 H 2.147588 1.084342 2.159086 3.412485 3.876265 40 H 3.877691 3.412311 2.159668 1.084521 2.147656 41 H 3.397972 3.875971 3.396102 2.145560 1.084094 42 H 8.293991 9.445368 9.557527 8.540556 7.253091 43 H 7.688904 8.940061 9.300978 8.494386 7.169387 31 32 33 34 35 31 C 0.000000 32 H 15.331251 0.000000 33 H 12.832412 4.165753 0.000000 34 H 12.012907 5.238326 3.875579 0.000000 35 H 13.353209 6.165367 7.359032 4.263646 0.000000 36 H 8.635600 6.801050 5.435396 4.512413 5.832374 37 H 6.602110 10.685762 7.204550 6.998929 10.107850 38 H 4.578072 12.490360 9.225820 8.874336 11.475645 39 H 2.673815 14.627815 11.564902 11.054922 13.193591 40 H 2.675631 13.320071 11.360616 10.321968 11.134680 41 H 4.595069 10.901613 8.938542 7.911008 9.006813 42 H 10.881270 4.589596 3.831006 4.537979 6.141327 43 H 10.675791 5.132807 2.758216 4.520645 7.245895 36 37 38 39 40 36 H 0.000000 37 H 5.536933 0.000000 38 H 6.610604 2.214496 0.000000 39 H 8.329024 4.661767 2.450542 0.000000 40 H 6.550092 6.335745 4.961954 4.307443 0.000000 41 H 4.118040 4.806509 4.304308 4.960311 2.477937 42 H 2.674585 7.058057 8.465625 10.376960 8.880280 43 H 3.312711 6.017575 7.649523 9.760208 9.028457 41 42 43 41 H 0.000000 42 H 6.517145 0.000000 43 H 6.661721 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148929 0.0583599 0.0551970 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5969874509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.000275 -0.000153 0.000082 Rot= 1.000000 0.000003 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2171 1840. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 6 cycles NFock= 6 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 0.000000001 -0.000000340 -0.000000042 2 9 -0.000001553 0.000000637 0.000000894 3 9 0.000000711 0.000000787 0.000000889 4 8 -0.000002613 -0.000000057 0.000000143 5 1 0.000000479 0.000000029 -0.000000004 6 7 -0.000003040 -0.000000703 0.000000026 7 7 0.000000143 -0.000000419 -0.000000032 8 7 -0.000002851 0.000000108 -0.000000237 9 7 0.000000280 0.000000012 0.000000982 10 7 0.000002326 0.000000517 0.000001388 11 6 -0.000001109 -0.000000711 -0.000001326 12 6 0.000000608 -0.000001222 -0.000001458 13 6 0.000000582 -0.000000438 -0.000001505 14 6 0.000000370 -0.000001048 0.000000045 15 6 -0.000002047 0.000001934 -0.000001946 16 6 -0.000000837 0.000000030 0.000000662 17 6 -0.000000780 -0.000000639 0.000000333 18 6 -0.000001217 0.000002145 0.000000735 19 6 0.000000576 0.000000237 0.000000797 20 6 -0.000001359 -0.000001522 -0.000001179 21 6 -0.000000444 0.000000398 0.000001532 22 6 0.000000134 -0.000000162 -0.000001507 23 6 -0.000000672 0.000000326 0.000000993 24 6 0.000001388 -0.000000209 -0.000001788 25 6 0.000000679 -0.000000668 0.000001037 26 6 0.000001001 -0.000000304 0.000000588 27 6 0.000001496 -0.000001007 0.000000455 28 6 0.000001456 0.000000798 0.000001379 29 6 0.000001881 0.000000655 -0.000000345 30 6 0.000001111 0.000001089 0.000000831 31 6 0.000002785 -0.000000522 -0.000001192 32 1 -0.000001655 -0.000000381 -0.000000489 33 1 -0.000001285 -0.000000185 -0.000000898 34 1 -0.000000740 0.000000644 0.000000477 35 1 -0.000000182 0.000000559 0.000000603 36 1 0.000000299 -0.000000278 -0.000000464 37 1 0.000000247 0.000000372 -0.000000165 38 1 0.000000618 0.000000520 0.000000287 39 1 0.000001487 0.000000243 0.000000112 40 1 0.000002060 0.000000046 0.000000336 41 1 0.000001265 -0.000000061 0.000000418 42 1 -0.000000626 -0.000000911 -0.000000467 43 1 -0.000000973 -0.000000300 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001442 RMS 0.000000366 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.71D-10 DEPred=-2.83D-10 R= 9.56D-01 Trust test= 9.56D-01 RLast= 6.66D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00041 0.00321 0.00471 0.00619 0.01143 Eigenvalues --- 0.01186 0.01507 0.01548 0.01710 0.01786 Eigenvalues --- 0.01808 0.01851 0.01947 0.02025 0.02064 Eigenvalues --- 0.02066 0.02124 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02177 0.02200 0.02206 0.02213 Eigenvalues --- 0.02294 0.02314 0.02388 0.02471 0.02488 Eigenvalues --- 0.02522 0.03390 0.03822 0.04779 0.04897 Eigenvalues --- 0.05513 0.06170 0.06631 0.07110 0.07295 Eigenvalues --- 0.07678 0.08456 0.09454 0.11421 0.12731 Eigenvalues --- 0.14894 0.15702 0.15839 0.15924 0.15986 Eigenvalues --- 0.16003 0.16005 0.16012 0.16023 0.16107 Eigenvalues --- 0.16190 0.16697 0.19304 0.20784 0.22049 Eigenvalues --- 0.22412 0.22981 0.23187 0.23642 0.23809 Eigenvalues --- 0.23899 0.23959 0.24323 0.24869 0.25048 Eigenvalues --- 0.25085 0.25203 0.25552 0.25846 0.26657 Eigenvalues --- 0.27486 0.28076 0.31950 0.33104 0.34307 Eigenvalues --- 0.34445 0.34774 0.34971 0.35222 0.35320 Eigenvalues --- 0.35355 0.35384 0.35446 0.35530 0.35777 Eigenvalues --- 0.35858 0.35933 0.36469 0.37417 0.39652 Eigenvalues --- 0.39821 0.41031 0.41331 0.41733 0.42376 Eigenvalues --- 0.43136 0.44353 0.45296 0.45548 0.46455 Eigenvalues --- 0.46553 0.46635 0.47029 0.47564 0.48983 Eigenvalues --- 0.49167 0.50620 0.51482 0.52134 0.52284 Eigenvalues --- 0.53539 0.54152 0.54888 0.56463 0.58735 Eigenvalues --- 0.60022 0.65821 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.19050190D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94192 0.05808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34957 0.00000 0.00000 0.00000 0.00000 3.34957 R2 3.18129 0.00000 -0.00000 0.00000 0.00000 3.18129 R3 2.54848 -0.00000 -0.00000 0.00000 0.00000 2.54849 R4 2.59773 0.00000 0.00000 0.00000 0.00000 2.59773 R5 1.82749 -0.00000 -0.00000 -0.00000 -0.00000 1.82749 R6 2.66103 0.00000 0.00000 -0.00000 -0.00000 2.66103 R7 2.56886 0.00000 0.00000 -0.00000 -0.00000 2.56886 R8 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49612 0.00000 -0.00000 0.00000 0.00000 2.49612 R11 2.54535 0.00000 -0.00000 0.00000 0.00000 2.54535 R12 2.72473 -0.00000 0.00000 -0.00000 -0.00000 2.72473 R13 2.53736 0.00000 -0.00000 0.00000 0.00000 2.53736 R14 2.52747 -0.00000 0.00000 -0.00000 -0.00000 2.52747 R15 2.19735 0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 -0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92979 0.00000 -0.00000 0.00000 0.00000 2.92979 R19 2.05563 -0.00000 -0.00000 -0.00000 -0.00000 2.05563 R20 2.06474 -0.00000 -0.00000 -0.00000 -0.00000 2.06474 R21 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 R22 2.79481 0.00000 0.00000 0.00000 0.00000 2.79481 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 -0.00000 -0.00000 -0.00000 -0.00000 2.62170 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.63874 0.00000 0.00000 0.00000 0.00000 2.63874 R28 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R29 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06016 R30 2.58828 -0.00000 -0.00000 -0.00000 -0.00000 2.58828 R31 2.61025 -0.00000 0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65740 -0.00000 -0.00000 -0.00000 -0.00000 2.65740 R34 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04419 R35 2.78030 0.00000 -0.00000 0.00000 0.00000 2.78030 R36 2.64894 0.00000 -0.00000 0.00000 0.00000 2.64894 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R39 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R43 2.70212 -0.00000 -0.00000 -0.00000 -0.00000 2.70212 R44 2.61747 -0.00000 0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 -0.00000 -0.00000 0.00000 0.00000 2.04945 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78565 -0.00000 0.00000 -0.00000 -0.00000 1.78565 A5 1.91554 -0.00000 -0.00000 0.00000 0.00000 1.91554 A6 2.11312 -0.00000 -0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 0.00000 0.00000 0.00000 0.00000 2.25402 A8 1.95793 -0.00000 -0.00000 -0.00000 -0.00000 1.95793 A9 2.01047 -0.00000 -0.00000 -0.00000 -0.00000 2.01047 A10 2.15140 0.00000 -0.00000 0.00000 0.00000 2.15140 A11 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A12 1.92546 0.00000 0.00000 -0.00000 -0.00000 1.92546 A13 2.21612 -0.00000 0.00000 -0.00000 -0.00000 2.21612 A14 2.14160 -0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A16 1.87867 0.00000 -0.00000 0.00000 0.00000 1.87867 A17 1.90756 0.00000 0.00000 0.00000 0.00000 1.90756 A18 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 -0.00000 0.00000 -0.00000 -0.00000 1.88461 A20 1.91352 0.00000 -0.00000 0.00000 0.00000 1.91352 A21 1.83584 0.00000 -0.00000 0.00000 0.00000 1.83584 A22 1.95561 0.00000 -0.00000 -0.00000 -0.00000 1.95561 A23 1.95685 -0.00000 -0.00000 0.00000 0.00000 1.95686 A24 1.93382 -0.00000 0.00000 -0.00001 -0.00000 1.93382 A25 1.93220 0.00000 0.00000 -0.00000 -0.00000 1.93220 A26 1.85144 0.00000 -0.00000 0.00001 0.00001 1.85145 A27 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A28 2.12991 -0.00000 -0.00000 0.00000 0.00000 2.12991 A29 2.05947 0.00000 -0.00000 0.00000 0.00000 2.05947 A30 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A31 2.13705 -0.00000 -0.00000 -0.00000 -0.00000 2.13705 A32 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A33 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 A34 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12862 -0.00000 -0.00000 0.00000 0.00000 2.12862 A36 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 A37 2.06204 0.00000 -0.00000 0.00000 0.00000 2.06204 A38 2.14254 0.00000 0.00000 -0.00000 -0.00000 2.14254 A39 2.07356 -0.00000 -0.00000 0.00000 0.00000 2.07356 A40 2.04681 0.00000 -0.00000 0.00000 0.00000 2.04681 A41 2.08601 -0.00000 -0.00000 -0.00000 -0.00000 2.08601 A42 2.14975 0.00000 0.00000 -0.00000 -0.00000 2.14975 A43 2.23004 -0.00000 0.00000 -0.00000 -0.00000 2.23003 A44 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 A45 2.01167 0.00000 0.00000 0.00000 0.00000 2.01168 A46 1.96692 -0.00000 -0.00000 -0.00000 -0.00000 1.96692 A47 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12429 -0.00000 0.00000 -0.00000 -0.00000 2.12429 A49 1.95051 0.00000 0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 -0.00000 0.00000 0.00000 0.00000 2.09835 A51 2.23431 -0.00000 -0.00000 0.00000 -0.00000 2.23431 A52 1.99536 0.00000 -0.00000 0.00000 0.00000 1.99536 A53 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A54 2.18784 -0.00000 -0.00000 -0.00000 -0.00000 2.18784 A55 2.12249 0.00000 -0.00000 0.00000 0.00000 2.12249 A56 2.08024 -0.00000 0.00000 -0.00000 -0.00000 2.08024 A57 2.08045 0.00000 0.00000 -0.00000 0.00000 2.08045 A58 2.10496 0.00000 -0.00000 0.00000 0.00000 2.10496 A59 2.10953 0.00000 -0.00000 -0.00000 -0.00000 2.10953 A60 2.06869 -0.00000 0.00000 0.00000 0.00000 2.06869 A61 2.08935 -0.00000 -0.00000 -0.00000 -0.00000 2.08935 A62 2.09890 0.00000 -0.00000 0.00000 0.00000 2.09890 A63 2.09493 0.00000 0.00000 -0.00000 -0.00000 2.09493 A64 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A65 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A66 2.09368 -0.00000 -0.00000 0.00000 0.00000 2.09368 A67 2.08841 -0.00000 -0.00000 -0.00000 -0.00000 2.08841 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A73 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D2 3.08075 -0.00000 -0.00000 -0.00000 -0.00001 3.08074 D3 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D4 3.13663 0.00000 -0.00000 0.00000 0.00000 3.13663 D5 -2.88434 0.00000 0.00000 -0.00003 -0.00003 -2.88437 D6 -0.78194 -0.00000 0.00000 -0.00003 -0.00003 -0.78197 D7 1.29772 0.00000 -0.00000 -0.00002 -0.00002 1.29769 D8 0.00212 -0.00000 -0.00000 -0.00001 -0.00001 0.00212 D9 3.13612 -0.00000 -0.00000 -0.00001 -0.00001 3.13612 D10 -0.00445 0.00000 0.00000 0.00002 0.00002 -0.00444 D11 3.13899 0.00000 -0.00000 -0.00000 -0.00000 3.13899 D12 -0.00379 0.00000 0.00000 0.00002 0.00002 -0.00377 D13 -3.11431 0.00000 -0.00000 0.00001 0.00001 -3.11430 D14 0.00101 -0.00000 -0.00000 -0.00001 -0.00001 0.00101 D15 -3.13313 -0.00000 -0.00000 -0.00001 -0.00001 -3.13314 D16 0.00547 -0.00000 -0.00000 -0.00002 -0.00003 0.00545 D17 -3.13788 -0.00000 -0.00000 -0.00001 -0.00001 -3.13789 D18 3.11275 -0.00000 -0.00000 -0.00001 -0.00001 3.11274 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D20 1.78166 0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33474 0.00000 0.00000 0.00001 0.00001 -0.33473 D22 -2.41184 0.00000 0.00000 0.00001 0.00001 -2.41183 D23 -1.32222 -0.00000 -0.00000 -0.00000 -0.00001 -1.32223 D24 2.84456 0.00000 -0.00000 -0.00000 -0.00000 2.84456 D25 0.76746 -0.00000 -0.00000 -0.00000 -0.00001 0.76746 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01005 D27 -3.07977 0.00000 0.00000 0.00001 0.00001 -3.07977 D28 -0.00887 -0.00000 -0.00000 -0.00000 -0.00000 -0.00887 D29 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D30 1.14105 0.00000 0.00000 0.00001 0.00001 1.14106 D31 -0.97566 0.00000 0.00000 0.00001 0.00002 -0.97564 D32 -3.02483 0.00000 0.00000 0.00001 0.00001 -3.02482 D33 -3.05053 0.00000 0.00000 0.00001 0.00001 -3.05052 D34 1.11595 0.00000 0.00000 0.00001 0.00001 1.11597 D35 -0.93322 0.00000 0.00000 0.00001 0.00001 -0.93321 D36 -0.96199 0.00000 0.00000 0.00001 0.00001 -0.96197 D37 -3.07869 -0.00000 0.00000 0.00001 0.00001 -3.07868 D38 1.15532 -0.00000 0.00000 0.00001 0.00001 1.15533 D39 -0.04221 -0.00000 0.00000 -0.00001 -0.00000 -0.04221 D40 -3.12979 0.00000 0.00000 -0.00000 0.00000 -3.12979 D41 2.00228 0.00000 0.00000 -0.00001 -0.00001 2.00227 D42 -1.08530 0.00000 0.00000 -0.00000 -0.00000 -1.08531 D43 -2.18289 0.00000 0.00000 -0.00001 -0.00001 -2.18290 D44 1.01272 0.00000 0.00000 -0.00001 -0.00001 1.01271 D45 0.11133 0.00000 0.00000 0.00003 0.00003 0.11135 D46 -3.02607 0.00000 0.00000 0.00002 0.00002 -3.02605 D47 -1.93289 -0.00000 0.00000 0.00003 0.00003 -1.93286 D48 1.21290 -0.00000 0.00000 0.00002 0.00002 1.21292 D49 2.25122 0.00000 0.00000 0.00003 0.00003 2.25125 D50 -0.88618 0.00000 -0.00000 0.00002 0.00002 -0.88616 D51 -3.11135 0.00000 -0.00000 0.00001 0.00001 -3.11135 D52 -0.02733 0.00000 0.00000 0.00000 0.00000 -0.02733 D53 -0.02162 0.00000 -0.00000 0.00000 0.00000 -0.02161 D54 3.06240 -0.00000 0.00000 -0.00000 -0.00000 3.06240 D55 0.05320 -0.00000 -0.00000 -0.00002 -0.00002 0.05319 D56 -3.12624 -0.00000 0.00000 -0.00002 -0.00002 -3.12625 D57 -3.03536 -0.00000 -0.00000 -0.00001 -0.00001 -3.03537 D58 0.06839 -0.00000 0.00000 -0.00001 -0.00001 0.06838 D59 3.13910 0.00000 -0.00000 0.00000 0.00000 3.13911 D60 -0.05254 0.00000 -0.00000 0.00001 0.00001 -0.05254 D61 0.05287 0.00000 -0.00000 0.00001 0.00001 0.05288 D62 -3.13877 0.00000 -0.00000 0.00001 0.00001 -3.13876 D63 -3.10964 -0.00000 0.00000 -0.00001 -0.00001 -3.10965 D64 0.08358 -0.00000 0.00000 -0.00001 -0.00001 0.08357 D65 0.08273 -0.00000 0.00000 -0.00001 -0.00001 0.08272 D66 -3.00723 -0.00000 0.00000 -0.00002 -0.00002 -3.00725 D67 -0.03641 -0.00000 -0.00000 0.00000 0.00000 -0.03641 D68 3.05104 0.00000 -0.00000 0.00001 0.00001 3.05105 D69 3.06406 0.00000 0.00000 0.00001 0.00001 3.06407 D70 -0.03888 0.00000 -0.00000 0.00001 0.00001 -0.03887 D71 0.07776 0.00000 -0.00000 -0.00000 -0.00000 0.07775 D72 -3.12251 -0.00000 -0.00000 -0.00001 -0.00001 -3.12252 D73 -3.06797 0.00000 -0.00000 0.00000 0.00000 -3.06796 D74 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01494 D75 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D76 3.13526 0.00000 -0.00000 0.00000 0.00000 3.13526 D77 -3.13062 -0.00000 0.00000 -0.00000 -0.00000 -3.13062 D78 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D79 -3.08494 0.00000 0.00002 -0.00000 0.00002 -3.08492 D80 0.05698 -0.00000 0.00002 -0.00000 0.00002 0.05699 D81 0.06717 0.00000 0.00002 -0.00000 0.00002 0.06719 D82 -3.07410 0.00000 0.00002 -0.00000 0.00002 -3.07408 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D86 -3.13434 -0.00000 0.00000 -0.00000 0.00000 -3.13434 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13604 -0.00000 -0.00000 0.00000 -0.00000 3.13603 D94 -0.00404 0.00000 -0.00000 0.00000 -0.00000 -0.00404 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.589359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190737 5.353967 7.722241 2 9 0 -0.344857 7.428879 1.437035 3 9 0 2.935655 10.161395 4.811755 4 8 0 2.706458 5.928529 5.037273 5 1 0 1.760088 5.737553 4.981330 6 7 0 5.192279 6.072875 1.649781 7 7 0 4.919155 8.139766 2.529903 8 7 0 4.746636 7.191560 3.478709 9 7 0 1.871521 7.726475 8.747228 10 7 0 -0.085579 9.146189 15.956797 11 6 0 5.184154 7.418299 1.455654 12 6 0 4.908926 5.969578 2.935873 13 6 0 4.399690 7.547559 4.832175 14 6 0 2.895074 7.320941 5.129586 15 6 0 2.003443 8.103085 4.110013 16 6 0 1.188626 7.401868 3.215208 17 6 0 0.434415 8.116886 2.296165 18 6 0 0.418330 9.513059 2.279803 19 6 0 1.252843 10.204999 3.142235 20 6 0 2.035745 9.495609 4.013896 21 6 0 2.542009 7.843255 6.467431 22 6 0 2.191974 7.121698 7.592052 23 6 0 1.765796 5.502062 9.344445 24 6 0 1.638488 6.848673 9.729068 25 6 0 1.271300 7.318830 11.073971 26 6 0 1.086690 6.426597 12.139222 27 6 0 0.737681 6.892179 13.397372 28 6 0 0.568703 8.267735 13.606849 29 6 0 0.753092 9.169408 12.548575 30 6 0 1.101492 8.693340 11.295382 31 6 0 0.207993 8.752063 14.902968 32 1 0 5.385305 7.881006 0.498689 33 1 0 4.813434 5.058915 3.509047 34 1 0 1.163546 6.319275 3.177805 35 1 0 -0.290754 10.011479 1.618526 36 1 0 2.551791 8.921092 6.593236 37 1 0 1.619238 4.619002 9.951807 38 1 0 1.217571 5.359142 11.999939 39 1 0 0.596922 6.197018 14.217576 40 1 0 0.622220 10.233284 12.713584 41 1 0 1.245301 9.382713 10.471159 42 1 0 4.654764 8.595593 4.973066 43 1 0 4.977106 6.932571 5.526568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087899 0.000000 3 F 5.668968 5.442163 0.000000 4 O 2.793768 4.952099 4.245061 0.000000 5 H 2.800926 4.455717 4.580513 0.967066 0.000000 6 N 6.811817 5.704725 5.639719 4.204194 4.794955 7 N 6.493482 5.423057 3.637046 4.009052 4.664743 8 N 5.283647 5.490725 3.725129 2.861240 3.645747 9 N 2.604091 7.644594 4.748597 4.206363 4.260307 10 N 9.347218 14.623265 11.591828 11.721126 11.639852 11 C 7.245145 5.529053 4.883005 4.602868 5.194183 12 C 5.538668 5.654937 4.998407 3.044411 3.762036 13 C 4.247799 5.835391 2.995990 2.351671 3.204039 14 C 3.329705 4.913628 2.858469 1.408158 1.953789 15 C 4.543227 3.621309 2.366031 2.466319 2.532618 16 C 5.050888 2.348233 3.635390 2.791857 2.493131 17 C 6.337246 1.348600 4.094437 4.179086 3.824755 18 C 7.075281 2.374135 3.628780 5.068336 4.832496 19 C 6.737107 3.628663 2.370876 4.898199 4.857741 20 C 5.561388 4.071714 1.374659 3.771103 3.890360 21 C 2.809714 5.814687 2.875760 2.395530 2.693302 22 C 1.772518 6.664391 4.186034 2.866224 2.986344 23 C 1.683465 8.408009 6.604789 4.429272 4.369469 24 C 2.562514 8.545649 6.069328 4.898996 4.877539 25 C 3.992511 9.772135 7.075706 6.358800 6.313448 26 C 4.677519 10.843925 8.429661 7.301329 7.222442 27 C 6.056780 12.021214 9.446253 8.642682 8.556181 28 C 6.763849 12.232851 9.302800 9.136712 9.067568 29 C 6.318063 11.300498 8.099754 8.410623 8.369878 30 C 5.010509 10.043794 6.896141 7.027376 7.002691 31 C 8.187867 13.542076 10.547936 10.561562 10.484997 32 H 8.292821 5.824060 5.459258 5.620243 6.150663 33 H 4.971579 6.043007 5.590922 2.744277 3.457035 34 H 4.758029 2.556714 4.535642 2.447627 1.986697 35 H 8.068801 2.589534 4.541905 6.110776 5.812129 36 H 3.758908 6.099481 2.204400 3.376443 3.655127 37 H 2.416144 9.179021 7.672758 5.200918 5.096728 38 H 4.387002 10.876578 8.813822 7.142808 7.049708 39 H 6.740946 12.874263 10.471649 9.423385 9.320531 40 H 7.154123 11.660209 8.233836 9.044374 9.016323 41 H 4.968017 9.378777 5.957558 6.602535 6.609872 42 H 4.912996 6.233855 2.330900 3.303521 4.067876 43 H 3.882888 6.730074 3.886360 2.530485 3.474846 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008469 6.936426 6.025754 0.000000 10 N 15.556084 14.364600 13.523075 7.604191 0.000000 11 C 1.359381 1.320890 2.082207 8.014709 15.525426 12 C 1.320981 2.207857 1.346941 6.788547 14.303161 13 C 3.595903 2.433312 1.441866 4.663828 12.100846 14 C 4.352455 3.394956 2.484032 3.781461 11.377360 15 C 4.510340 3.316545 2.958806 4.654353 12.074700 16 C 4.499559 3.864063 3.573947 5.583454 12.923403 17 C 5.218531 4.490885 4.566168 6.620718 13.709220 18 C 5.917972 4.712315 5.055786 6.865219 13.691190 19 C 5.900934 4.252291 4.626080 6.159691 12.927701 20 C 5.221864 3.514911 3.597777 5.055812 12.134867 21 C 5.776497 4.608998 3.770616 2.379216 9.932267 22 C 6.738876 5.839464 4.842600 1.342712 8.902515 23 C 8.442421 7.958589 6.793134 2.305615 7.773703 24 C 8.860371 8.016089 6.988930 1.337479 6.858250 25 C 10.283085 9.326408 8.353572 2.437247 5.387240 26 C 11.269843 10.486265 9.433179 3.716352 4.831591 27 C 12.590496 11.710810 10.702393 4.858547 3.508415 28 C 13.006396 11.901325 11.008746 5.060258 2.592686 29 C 12.168755 10.899084 10.105580 4.217011 3.509970 30 C 10.799953 9.576775 8.754587 2.832113 4.831459 31 C 14.410694 13.253780 12.391454 6.458505 1.162788 32 H 2.152117 2.100019 3.124700 8.967104 16.446409 33 H 2.151397 3.234431 2.133907 6.573376 13.987588 34 H 4.315815 4.223572 3.699994 5.787911 13.147410 35 H 6.751091 5.610443 6.065271 7.791988 14.365822 36 H 6.286673 4.767133 4.184364 2.555300 9.730502 37 H 9.154453 8.852677 7.635422 3.342311 7.711144 38 H 11.110063 10.541118 9.403373 4.075788 5.629978 39 H 13.382159 12.611806 11.555626 5.821387 3.491176 40 H 12.672891 11.249615 10.561525 4.855597 3.493019 41 H 10.215203 8.837741 8.121260 2.471278 5.649727 42 H 4.206810 2.499345 2.052524 4.769288 11.975657 43 H 3.976789 3.231204 2.076997 4.543963 11.803414 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329798 3.270193 1.550379 0.000000 15 C 4.198986 3.791080 2.563615 1.564060 0.000000 16 C 4.365839 3.996263 3.598158 2.565806 1.398680 17 C 4.873860 5.004139 4.741190 3.836228 2.398350 18 C 5.270705 5.757790 5.121428 4.365880 2.801836 19 C 5.105434 5.598957 4.452025 3.868369 2.432702 20 C 4.557664 4.674420 3.170601 2.590828 1.396212 21 C 5.681499 4.645951 2.492483 1.478950 2.432074 22 C 6.833484 5.512642 3.559816 2.568616 3.622604 23 C 8.808528 7.153156 5.610885 4.727434 5.849878 24 C 9.019180 7.590526 5.665002 4.791376 5.768927 25 C 10.384236 9.015623 6.985639 6.162172 7.046119 26 C 11.485266 9.975971 8.100955 7.294183 8.253439 27 C 12.753531 11.300152 9.338224 8.555376 9.451110 28 C 13.025954 11.746863 9.601563 8.841516 9.606013 29 C 12.072846 10.950521 8.687399 7.940171 8.597078 30 C 10.729125 9.581066 7.346017 6.566388 7.265772 31 C 14.400395 13.154937 10.974608 10.236577 10.960506 32 H 1.081823 3.133745 4.456649 5.287734 4.952572 33 H 3.149691 1.080257 2.848720 3.379795 4.186189 34 H 4.509872 3.769441 3.836436 2.794812 2.180921 35 H 6.060175 6.716326 6.196668 5.451242 3.887520 36 H 5.965105 5.257740 2.898734 2.195585 2.671370 37 H 9.629606 7.865713 6.520582 5.672922 6.812709 38 H 11.452330 9.805918 8.141983 7.339239 8.390337 39 H 13.616199 12.079815 10.216200 9.441200 10.381436 40 H 12.469017 11.496029 9.143249 8.435913 8.970338 41 H 10.032588 9.047219 6.716852 5.958612 6.532718 42 H 3.746794 3.333273 1.087791 2.178473 2.831418 43 H 4.105014 2.764725 1.092613 2.154828 3.495626 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396362 0.000000 19 C 2.804815 2.397055 1.385273 0.000000 20 C 2.395676 2.723185 2.371375 1.369658 0.000000 21 C 3.550129 4.681483 4.983421 4.277466 3.001068 22 C 4.499107 5.667965 6.089698 5.494505 4.296867 23 C 6.442821 7.634666 8.234861 7.800523 6.666037 24 C 6.552768 7.635850 8.004954 7.402704 6.310885 25 C 7.859637 8.853652 9.103823 8.440542 7.427476 26 C 8.977727 10.008412 10.352831 9.759596 8.737303 27 C 10.204881 11.172675 11.426782 10.789254 9.824074 28 C 10.446063 11.312487 11.396289 10.664389 9.781852 29 C 9.509239 10.311220 10.279973 9.476362 8.636686 30 C 8.183196 9.042300 9.078509 8.293482 7.384883 31 C 11.806286 12.624825 12.647832 11.896116 11.066410 32 H 5.022068 5.272369 5.523297 5.428307 5.116950 33 H 4.326085 5.477050 6.377099 6.268536 5.258773 34 H 1.083530 2.130804 3.400296 3.886913 3.398364 35 H 3.398238 2.138819 1.090187 2.177574 3.378834 36 H 3.946812 4.857452 4.848483 3.904496 2.692465 37 H 7.301475 8.499873 9.178977 8.815208 7.695035 38 H 9.019150 10.118385 10.600701 10.096658 9.030872 39 H 11.083947 12.076106 12.391063 11.796497 10.819704 40 H 9.927581 10.631887 10.460597 9.592144 8.844591 41 H 7.521687 8.312062 8.234026 7.374913 6.506442 42 H 4.065607 5.020588 5.103214 4.185116 2.930750 43 H 4.462646 5.698609 6.163023 5.501270 4.184370 21 22 23 24 25 21 C 0.000000 22 C 1.381283 0.000000 23 C 3.789578 2.423990 0.000000 24 C 3.527581 2.224349 1.406238 0.000000 25 C 4.807280 3.606974 2.556645 1.471271 0.000000 26 C 6.024458 4.730917 3.021048 2.508281 1.401757 27 C 7.223865 5.989105 4.406321 3.777539 2.421770 28 C 7.419260 6.334524 5.220160 4.265602 2.794554 29 C 6.476050 5.552533 4.974078 3.757573 2.422320 30 C 5.109486 4.168196 3.798909 2.478810 1.402546 31 C 8.799537 7.748791 6.624684 5.695476 4.224452 32 H 6.611477 7.815991 9.849244 10.015201 11.361235 33 H 4.654455 5.272387 6.598208 7.209174 8.653439 34 H 3.878699 4.602947 6.249639 6.589756 7.959910 35 H 6.019769 7.085040 9.179002 8.916626 9.954688 36 H 1.085198 2.089239 4.458330 3.868137 4.927868 37 H 4.836134 3.487113 1.081741 2.240852 2.944383 38 H 6.207544 4.846187 2.715258 2.748223 2.168106 39 H 8.158322 6.877266 5.059312 4.653624 3.405216 40 H 6.957892 6.194851 5.919740 4.625551 3.406417 41 H 4.481208 3.781221 4.074292 2.669579 2.150272 42 H 2.694971 3.885459 6.084819 5.896542 7.092178 43 H 2.764827 3.472601 5.189899 5.367907 6.682506 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793183 2.430322 1.402483 0.000000 30 C 2.418762 2.791935 2.409955 1.385105 0.000000 31 C 3.717283 2.450828 1.429898 2.452443 3.717051 32 H 12.493815 13.746061 13.970435 12.973709 11.643862 33 H 9.499427 10.851341 11.414021 10.728262 9.360266 34 H 8.962389 10.244468 10.626161 9.803217 8.457842 35 H 11.199723 12.228202 12.144925 11.012024 9.864958 36 H 6.255157 7.328284 7.317806 6.225997 4.925994 37 H 2.887178 4.220947 5.270314 5.310331 4.321283 38 H 1.084431 2.129159 3.385721 3.877483 3.409803 39 H 2.147587 1.084342 2.159087 3.412486 3.876265 40 H 3.877691 3.412312 2.159668 1.084521 2.147656 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293943 9.445321 9.557489 8.540530 7.253067 43 H 7.688859 8.940018 9.300948 8.494370 7.169373 31 32 33 34 35 31 C 0.000000 32 H 15.331228 0.000000 33 H 12.832415 4.165752 0.000000 34 H 12.012951 5.238312 3.875553 0.000000 35 H 13.353325 6.165273 7.358987 4.263650 0.000000 36 H 8.635601 6.801035 5.435408 4.512409 5.832387 37 H 6.602106 10.685755 7.204552 6.998977 10.107940 38 H 4.578072 12.490338 9.225813 8.874391 11.475758 39 H 2.673814 14.627791 11.564897 11.054978 13.193716 40 H 2.675631 13.320054 11.360628 10.321995 11.134767 41 H 4.595069 10.901601 8.938557 7.911027 9.006882 42 H 10.881232 4.589594 3.831008 4.537972 6.141320 43 H 10.675761 5.132808 2.758218 4.520626 7.245883 36 37 38 39 40 36 H 0.000000 37 H 5.536934 0.000000 38 H 6.610603 2.214495 0.000000 39 H 8.329025 4.661765 2.450542 0.000000 40 H 6.550096 6.335742 4.961954 4.307444 0.000000 41 H 4.118045 4.806506 4.304307 4.960311 2.477937 42 H 2.674584 7.058014 8.465569 10.376907 8.880263 43 H 3.312726 6.017527 7.649466 9.760157 9.028452 41 42 43 41 H 0.000000 42 H 6.517133 0.000000 43 H 6.661723 1.782109 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148953 0.0583597 0.0551968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5965574676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= -0.000022 0.000014 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2903 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2675 592. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 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 -0.000000422 -0.000000291 0.000000041 2 9 -0.000001388 0.000000698 0.000000823 3 9 0.000000494 0.000000299 0.000000403 4 8 -0.000002052 -0.000000468 0.000000224 5 1 0.000000127 0.000000130 -0.000000080 6 7 -0.000000889 -0.000000674 -0.000000183 7 7 -0.000001875 -0.000000741 -0.000000815 8 7 -0.000000106 -0.000000224 0.000000271 9 7 0.000000372 0.000000018 0.000000166 10 7 0.000002424 0.000000450 0.000001211 11 6 -0.000001069 -0.000000375 -0.000001116 12 6 -0.000002751 -0.000000833 -0.000001737 13 6 0.000000159 -0.000000420 -0.000000960 14 6 0.000000124 -0.000000039 -0.000000095 15 6 -0.000001270 0.000000772 -0.000000871 16 6 -0.000000784 0.000000473 0.000000438 17 6 -0.000001146 -0.000000340 -0.000000015 18 6 -0.000000832 0.000001549 0.000000701 19 6 0.000000318 0.000000285 0.000000874 20 6 -0.000000971 -0.000000517 -0.000000801 21 6 -0.000000181 -0.000000186 0.000000718 22 6 0.000000216 0.000000064 -0.000000549 23 6 -0.000000025 0.000000414 0.000000251 24 6 0.000000837 -0.000000291 -0.000000633 25 6 0.000000783 -0.000000238 0.000000696 26 6 0.000001070 -0.000000199 0.000000117 27 6 0.000001379 -0.000000362 0.000000701 28 6 0.000001649 0.000000450 0.000000946 29 6 0.000001779 0.000000575 0.000000087 30 6 0.000001269 0.000000458 0.000000539 31 6 0.000002518 -0.000000318 -0.000000694 32 1 -0.000001511 -0.000000492 -0.000000608 33 1 -0.000001381 -0.000000255 -0.000000674 34 1 -0.000001018 0.000000534 0.000000452 35 1 -0.000000547 0.000000570 0.000000622 36 1 0.000000249 -0.000000171 -0.000000315 37 1 0.000000110 0.000000153 -0.000000110 38 1 0.000000655 0.000000308 0.000000267 39 1 0.000001472 0.000000209 0.000000158 40 1 0.000002077 0.000000027 0.000000379 41 1 0.000001265 0.000000023 0.000000367 42 1 -0.000000315 -0.000000722 -0.000000538 43 1 -0.000000815 -0.000000306 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002751 RMS 0.000000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000997 RMS 0.000000223 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -7.41D-11 DEPred=-9.59D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.17D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00316 0.00482 0.00653 0.01165 Eigenvalues --- 0.01187 0.01507 0.01535 0.01694 0.01787 Eigenvalues --- 0.01807 0.01839 0.01857 0.02006 0.02063 Eigenvalues --- 0.02065 0.02127 0.02131 0.02138 0.02150 Eigenvalues --- 0.02170 0.02172 0.02200 0.02206 0.02214 Eigenvalues --- 0.02292 0.02336 0.02400 0.02467 0.02490 Eigenvalues --- 0.02523 0.03444 0.03951 0.04779 0.04928 Eigenvalues --- 0.05530 0.06231 0.06641 0.07135 0.07332 Eigenvalues --- 0.07685 0.08456 0.09395 0.11434 0.12799 Eigenvalues --- 0.15087 0.15711 0.15794 0.15930 0.15987 Eigenvalues --- 0.16004 0.16006 0.16012 0.16025 0.16104 Eigenvalues --- 0.16194 0.16640 0.19250 0.20815 0.22053 Eigenvalues --- 0.22426 0.22991 0.23169 0.23668 0.23838 Eigenvalues --- 0.23902 0.23955 0.24274 0.24830 0.25039 Eigenvalues --- 0.25103 0.25199 0.25473 0.25839 0.26515 Eigenvalues --- 0.27366 0.28138 0.31802 0.32954 0.34304 Eigenvalues --- 0.34416 0.34783 0.34973 0.35221 0.35322 Eigenvalues --- 0.35358 0.35404 0.35446 0.35532 0.35781 Eigenvalues --- 0.35852 0.35911 0.36389 0.37167 0.39650 Eigenvalues --- 0.39787 0.40961 0.41265 0.41727 0.42374 Eigenvalues --- 0.43151 0.44404 0.45263 0.45575 0.46416 Eigenvalues --- 0.46492 0.46671 0.46962 0.47117 0.48559 Eigenvalues --- 0.49005 0.50455 0.51480 0.52028 0.52147 Eigenvalues --- 0.53492 0.54088 0.54705 0.56204 0.57918 Eigenvalues --- 0.59719 0.65820 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.95068245D-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: 0.73481 0.26519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34957 0.00000 -0.00000 0.00000 0.00000 3.34957 R2 3.18129 -0.00000 -0.00000 0.00000 -0.00000 3.18129 R3 2.54849 -0.00000 -0.00000 -0.00000 -0.00000 2.54848 R4 2.59773 0.00000 -0.00000 0.00000 0.00000 2.59773 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66103 0.00000 0.00000 0.00000 0.00000 2.66103 R7 2.56886 0.00000 0.00000 0.00000 0.00000 2.56886 R8 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R9 2.55574 -0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49612 0.00000 -0.00000 0.00000 0.00000 2.49612 R11 2.54535 0.00000 -0.00000 0.00000 0.00000 2.54535 R12 2.72473 -0.00000 0.00000 -0.00000 -0.00000 2.72473 R13 2.53736 0.00000 -0.00000 0.00000 0.00000 2.53736 R14 2.52747 0.00000 0.00000 -0.00000 -0.00000 2.52747 R15 2.19735 0.00000 -0.00000 0.00000 0.00000 2.19735 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92979 -0.00000 -0.00000 0.00000 -0.00000 2.92979 R19 2.05563 -0.00000 0.00000 -0.00000 -0.00000 2.05563 R20 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R21 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95565 R22 2.79481 0.00000 -0.00000 0.00000 0.00000 2.79481 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.63874 0.00000 -0.00000 0.00000 0.00000 2.63874 R28 2.61779 0.00000 -0.00000 0.00000 0.00000 2.61779 R29 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06016 R30 2.58828 -0.00000 0.00000 -0.00000 -0.00000 2.58828 R31 2.61025 -0.00000 0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R34 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R35 2.78030 0.00000 -0.00000 0.00000 0.00000 2.78030 R36 2.64894 0.00000 -0.00000 0.00000 -0.00000 2.64894 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61951 0.00000 0.00000 -0.00000 -0.00000 2.61951 R39 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61747 -0.00000 0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90725 0.00000 -0.00000 0.00000 0.00000 1.90725 A3 1.78764 0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78565 0.00000 0.00000 -0.00000 -0.00000 1.78565 A5 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A6 2.11312 0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 0.00000 -0.00000 0.00000 0.00000 2.25402 A8 1.95793 -0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01047 -0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15140 0.00000 -0.00000 0.00000 0.00000 2.15140 A11 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A12 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A13 2.21612 0.00000 0.00000 0.00000 0.00000 2.21612 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 -0.00000 -0.00000 -0.00000 -0.00000 1.95789 A16 1.87867 0.00000 -0.00000 0.00000 0.00000 1.87867 A17 1.90756 0.00000 -0.00000 0.00000 0.00000 1.90756 A18 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 -0.00000 0.00000 -0.00000 -0.00000 1.88461 A20 1.91352 -0.00000 -0.00000 0.00000 -0.00000 1.91352 A21 1.83584 0.00000 -0.00000 -0.00000 -0.00000 1.83584 A22 1.95561 0.00000 0.00000 0.00000 0.00000 1.95561 A23 1.95686 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A24 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A25 1.93220 0.00000 0.00000 -0.00000 0.00000 1.93220 A26 1.85145 0.00000 -0.00000 0.00000 -0.00000 1.85145 A27 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A28 2.12991 -0.00000 -0.00000 -0.00000 -0.00000 2.12991 A29 2.05947 0.00000 -0.00000 0.00000 0.00000 2.05947 A30 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A31 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A32 2.07087 0.00000 -0.00000 0.00000 0.00000 2.07087 A33 2.06374 0.00000 -0.00000 -0.00000 -0.00000 2.06374 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12862 -0.00000 -0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 -0.00000 0.00000 0.00000 0.00000 2.07738 A37 2.06204 -0.00000 -0.00000 -0.00000 -0.00000 2.06204 A38 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A39 2.07356 -0.00000 -0.00000 -0.00000 -0.00000 2.07356 A40 2.04681 -0.00000 -0.00000 0.00000 -0.00000 2.04681 A41 2.08601 -0.00000 0.00000 -0.00000 -0.00000 2.08601 A42 2.14975 0.00000 0.00000 0.00000 0.00000 2.14975 A43 2.23003 -0.00000 0.00000 -0.00000 -0.00000 2.23003 A44 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 A45 2.01168 0.00000 -0.00000 0.00000 0.00000 2.01168 A46 1.96692 -0.00000 0.00000 -0.00000 0.00000 1.96692 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12429 0.00000 0.00000 -0.00000 0.00000 2.12429 A49 1.95051 0.00000 0.00000 0.00000 0.00000 1.95051 A50 2.09835 -0.00000 -0.00000 -0.00000 -0.00000 2.09835 A51 2.23431 -0.00000 0.00000 0.00000 0.00000 2.23431 A52 1.99536 0.00000 -0.00000 0.00000 0.00000 1.99536 A53 2.09995 0.00000 -0.00000 0.00000 0.00000 2.09995 A54 2.18784 -0.00000 0.00000 -0.00000 -0.00000 2.18783 A55 2.12249 0.00000 -0.00000 0.00000 0.00000 2.12250 A56 2.08024 -0.00000 0.00000 -0.00000 -0.00000 2.08024 A57 2.08045 0.00000 -0.00000 0.00000 0.00000 2.08045 A58 2.10496 -0.00000 -0.00000 -0.00000 -0.00000 2.10496 A59 2.10953 0.00000 0.00000 0.00000 0.00000 2.10953 A60 2.06869 -0.00000 -0.00000 -0.00000 -0.00000 2.06869 A61 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A62 2.09890 0.00000 -0.00000 0.00000 -0.00000 2.09890 A63 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A64 2.09708 0.00000 -0.00000 0.00000 0.00000 2.09708 A65 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09368 -0.00000 -0.00000 0.00000 0.00000 2.09368 A67 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A68 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 -0.00000 -0.00000 0.00000 0.00000 2.09750 A73 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00173 0.00000 0.00000 -0.00000 0.00000 0.00173 D4 3.13663 0.00000 -0.00000 0.00000 0.00000 3.13663 D5 -2.88437 0.00000 0.00001 -0.00000 0.00001 -2.88436 D6 -0.78197 -0.00000 0.00001 -0.00000 0.00001 -0.78197 D7 1.29769 0.00000 0.00001 -0.00000 0.00001 1.29770 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00444 -0.00000 -0.00001 -0.00000 -0.00001 -0.00445 D11 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D12 -0.00377 -0.00000 -0.00001 -0.00000 -0.00001 -0.00378 D13 -3.11430 -0.00000 -0.00000 -0.00000 -0.00001 -3.11431 D14 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D15 -3.13314 0.00000 0.00000 0.00000 0.00000 -3.13313 D16 0.00545 0.00000 0.00001 0.00001 0.00001 0.00546 D17 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D18 3.11274 0.00000 0.00000 0.00001 0.00001 3.11275 D19 -0.03060 -0.00000 -0.00000 -0.00000 -0.00000 -0.03060 D20 1.78167 -0.00000 -0.00000 0.00000 0.00000 1.78167 D21 -0.33473 -0.00000 -0.00000 0.00000 0.00000 -0.33473 D22 -2.41183 -0.00000 -0.00000 0.00000 -0.00000 -2.41183 D23 -1.32223 0.00000 0.00000 0.00000 0.00000 -1.32222 D24 2.84456 0.00000 0.00000 0.00000 0.00000 2.84456 D25 0.76746 0.00000 0.00000 0.00000 0.00000 0.76746 D26 0.01005 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07977 0.00000 -0.00000 0.00000 0.00000 -3.07977 D28 -0.00887 -0.00000 0.00000 -0.00000 -0.00000 -0.00887 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14106 0.00000 -0.00000 0.00000 -0.00000 1.14106 D31 -0.97564 0.00000 -0.00000 0.00000 -0.00000 -0.97565 D32 -3.02482 -0.00000 -0.00000 -0.00000 -0.00000 -3.02482 D33 -3.05052 0.00000 -0.00000 0.00000 -0.00000 -3.05052 D34 1.11597 0.00000 -0.00000 0.00000 -0.00000 1.11596 D35 -0.93321 -0.00000 -0.00000 0.00000 -0.00000 -0.93321 D36 -0.96197 0.00000 -0.00000 0.00000 -0.00000 -0.96198 D37 -3.07868 -0.00000 -0.00000 0.00000 -0.00000 -3.07868 D38 1.15533 -0.00000 -0.00000 -0.00000 -0.00000 1.15533 D39 -0.04221 -0.00000 0.00000 0.00000 0.00000 -0.04221 D40 -3.12979 0.00000 -0.00000 0.00000 0.00000 -3.12978 D41 2.00227 0.00000 0.00000 0.00000 0.00000 2.00227 D42 -1.08531 0.00000 0.00000 0.00000 0.00000 -1.08530 D43 -2.18290 0.00000 0.00000 0.00000 0.00000 -2.18289 D44 1.01271 0.00000 0.00000 0.00000 0.00001 1.01272 D45 0.11135 -0.00000 -0.00001 0.00000 -0.00000 0.11135 D46 -3.02605 -0.00000 -0.00000 0.00000 -0.00000 -3.02606 D47 -1.93286 -0.00000 -0.00001 0.00000 -0.00000 -1.93286 D48 1.21292 -0.00000 -0.00001 0.00000 -0.00000 1.21291 D49 2.25125 0.00000 -0.00001 0.00001 -0.00000 2.25125 D50 -0.88616 0.00000 -0.00001 0.00000 -0.00000 -0.88616 D51 -3.11135 0.00000 -0.00000 0.00000 0.00000 -3.11134 D52 -0.02733 0.00000 -0.00000 0.00000 0.00000 -0.02733 D53 -0.02161 0.00000 -0.00000 0.00000 0.00000 -0.02161 D54 3.06240 0.00000 0.00000 -0.00000 -0.00000 3.06240 D55 0.05319 -0.00000 0.00000 -0.00001 -0.00001 0.05318 D56 -3.12625 -0.00000 0.00000 -0.00001 -0.00000 -3.12626 D57 -3.03537 -0.00000 0.00000 -0.00001 -0.00000 -3.03538 D58 0.06838 -0.00000 0.00000 -0.00001 -0.00000 0.06838 D59 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D60 -0.05254 0.00000 -0.00000 0.00000 0.00000 -0.05254 D61 0.05288 0.00000 -0.00000 0.00000 0.00000 0.05289 D62 -3.13876 0.00000 -0.00000 0.00000 0.00000 -3.13876 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08357 -0.00000 0.00000 -0.00001 -0.00000 0.08356 D65 0.08272 -0.00000 0.00000 -0.00000 -0.00000 0.08272 D66 -3.00725 -0.00000 0.00000 -0.00001 -0.00000 -3.00725 D67 -0.03641 -0.00000 -0.00000 -0.00000 -0.00000 -0.03641 D68 3.05105 0.00000 -0.00000 0.00000 0.00000 3.05106 D69 3.06407 0.00000 -0.00000 0.00001 0.00000 3.06407 D70 -0.03887 0.00000 -0.00000 0.00001 0.00000 -0.03887 D71 0.07775 -0.00000 0.00000 -0.00000 0.00000 0.07775 D72 -3.12252 -0.00000 0.00000 -0.00000 -0.00000 -3.12252 D73 -3.06796 -0.00000 -0.00000 0.00000 -0.00000 -3.06796 D74 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D75 0.00363 0.00000 -0.00000 0.00000 0.00000 0.00363 D76 3.13526 0.00000 -0.00000 0.00000 0.00000 3.13526 D77 -3.13062 -0.00000 0.00000 -0.00000 -0.00000 -3.13063 D78 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D79 -3.08492 -0.00000 -0.00000 -0.00000 -0.00001 -3.08493 D80 0.05699 -0.00000 -0.00000 -0.00000 -0.00001 0.05699 D81 0.06719 -0.00000 -0.00001 -0.00000 -0.00001 0.06718 D82 -3.07408 -0.00000 -0.00000 -0.00000 -0.00001 -3.07409 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00757 -0.00000 0.00000 -0.00000 -0.00000 0.00757 D85 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D86 -3.13434 -0.00000 -0.00000 -0.00000 -0.00000 -3.13434 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00122 0.00000 -0.00000 0.00000 0.00000 -0.00122 D89 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D94 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D95 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.466820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190737 5.353971 7.722238 2 9 0 -0.344865 7.428873 1.437042 3 9 0 2.935654 10.161398 4.811749 4 8 0 2.706461 5.928533 5.037277 5 1 0 1.760094 5.737552 4.981330 6 7 0 5.192288 6.072871 1.649788 7 7 0 4.919150 8.139764 2.529900 8 7 0 4.746634 7.191561 3.478709 9 7 0 1.871519 7.726478 8.747227 10 7 0 -0.085576 9.146182 15.956800 11 6 0 5.184159 7.418294 1.455655 12 6 0 4.908923 5.969577 2.935877 13 6 0 4.399689 7.547566 4.832173 14 6 0 2.895075 7.320946 5.129587 15 6 0 2.003441 8.103086 4.110012 16 6 0 1.188622 7.401867 3.215212 17 6 0 0.434411 8.116882 2.296167 18 6 0 0.418330 9.513056 2.279798 19 6 0 1.252846 10.204998 3.142226 20 6 0 2.035745 9.495610 4.013890 21 6 0 2.542009 7.843260 6.467431 22 6 0 2.191973 7.121702 7.592051 23 6 0 1.765797 5.502064 9.344443 24 6 0 1.638487 6.848675 9.729067 25 6 0 1.271300 7.318830 11.073971 26 6 0 1.086683 6.426594 12.139220 27 6 0 0.737675 6.892175 13.397370 28 6 0 0.568704 8.267732 13.606850 29 6 0 0.753099 9.169407 12.548579 30 6 0 1.101498 8.693340 11.295386 31 6 0 0.207995 8.752057 14.902970 32 1 0 5.385313 7.880998 0.498690 33 1 0 4.813431 5.058916 3.509054 34 1 0 1.163542 6.319274 3.177814 35 1 0 -0.290751 10.011474 1.618517 36 1 0 2.551789 8.921097 6.593234 37 1 0 1.619241 4.619004 9.951804 38 1 0 1.217559 5.359139 11.999934 39 1 0 0.596912 6.197012 14.217572 40 1 0 0.622232 10.233283 12.713590 41 1 0 1.245311 9.382714 10.471164 42 1 0 4.654761 8.595601 4.973060 43 1 0 4.977107 6.932582 5.526569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087890 0.000000 3 F 5.668969 5.442164 0.000000 4 O 2.793762 4.952101 4.245061 0.000000 5 H 2.800922 4.455715 4.580515 0.967066 0.000000 6 N 6.811812 5.704741 5.639721 4.204194 4.794952 7 N 6.493478 5.423058 3.637046 4.009050 4.664737 8 N 5.283643 5.490728 3.725128 2.861238 3.645743 9 N 2.604091 7.644588 4.748601 4.206360 4.260308 10 N 9.347217 14.623260 11.591835 11.721122 11.639853 11 C 7.245141 5.529065 4.883008 4.602868 5.194180 12 C 5.538661 5.654939 4.998405 3.044406 3.762026 13 C 4.247800 5.835392 2.995987 2.351671 3.204038 14 C 3.329703 4.913628 2.858468 1.408158 1.953790 15 C 4.543225 3.621308 2.366032 2.466322 2.532620 16 C 5.050881 2.348233 3.635391 2.791859 2.493130 17 C 6.337240 1.348600 4.094438 4.179088 3.824755 18 C 7.075279 2.374136 3.628780 5.068338 4.832498 19 C 6.737108 3.628664 2.370876 4.898201 4.857744 20 C 5.561389 4.071714 1.374660 3.771104 3.890363 21 C 2.809714 5.814685 2.875761 2.395530 2.693305 22 C 1.772519 6.664386 4.186036 2.866221 2.986345 23 C 1.683465 8.408000 6.604791 4.429266 4.369467 24 C 2.562514 8.545641 6.069332 4.898992 4.877539 25 C 3.992512 9.772129 7.075711 6.358796 6.313449 26 C 4.677518 10.843915 8.429666 7.301324 7.222440 27 C 6.056779 12.021205 9.446259 8.642677 8.556180 28 C 6.763849 12.232846 9.302807 9.136708 9.067569 29 C 6.318063 11.300497 8.099761 8.410621 8.369882 30 C 5.010510 10.043793 6.896148 7.027374 7.002694 31 C 8.187867 13.542070 10.547943 10.561558 10.484998 32 H 8.292818 5.824076 5.459261 5.620244 6.150662 33 H 4.971569 6.043008 5.590920 2.744270 3.457023 34 H 4.758018 2.556715 4.535642 2.447628 1.986692 35 H 8.068800 2.589534 4.541905 6.110778 5.812132 36 H 3.758909 6.099480 2.204402 3.376443 3.655130 37 H 2.416143 9.179011 7.672760 5.200912 5.096725 38 H 4.387001 10.876564 8.813827 7.142802 7.049705 39 H 6.740946 12.874251 10.471655 9.423379 9.320528 40 H 7.154124 11.660211 8.233844 9.044372 9.016328 41 H 4.968017 9.378780 5.957565 6.602534 6.609878 42 H 4.912999 6.233854 2.330895 3.303521 4.067875 43 H 3.882889 6.730076 3.886354 2.530485 3.474846 6 7 8 9 10 6 N 0.000000 7 N 2.263018 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008469 6.936428 6.025754 0.000000 10 N 15.556082 14.364603 13.523074 7.604191 0.000000 11 C 1.359381 1.320890 2.082207 8.014711 15.525428 12 C 1.320980 2.207857 1.346941 6.788543 14.303156 13 C 3.595903 2.433311 1.441865 4.663829 12.100847 14 C 4.352457 3.394955 2.484031 3.781461 11.377360 15 C 4.510346 3.316544 2.958806 4.654353 12.074701 16 C 4.499570 3.864064 3.573950 5.583450 12.923400 17 C 5.218542 4.490884 4.566169 6.620716 13.709221 18 C 5.917978 4.712310 5.055784 6.865221 13.691198 19 C 5.900936 4.252285 4.626076 6.159697 12.927714 20 C 5.221866 3.514907 3.597774 5.055816 12.134875 21 C 5.776499 4.608999 3.770615 2.379216 9.932267 22 C 6.738875 5.839463 4.842599 1.342712 8.902515 23 C 8.442415 7.958586 6.793131 2.305615 7.773702 24 C 8.860368 8.016088 6.988928 1.337479 6.858250 25 C 10.283083 9.326409 8.353571 2.437248 5.387239 26 C 11.269840 10.486266 9.433178 3.716352 4.831591 27 C 12.590493 11.710812 10.702393 4.858548 3.508414 28 C 13.006394 11.901327 11.008746 5.060258 2.592686 29 C 12.168754 10.899087 10.105579 4.217011 3.509969 30 C 10.799953 9.576777 8.754587 2.832113 4.831459 31 C 14.410692 13.253783 12.391454 6.458505 1.162788 32 H 2.152118 2.100019 3.124700 8.967106 16.446412 33 H 2.151397 3.234431 2.133907 6.573369 13.987579 34 H 4.315828 4.223573 3.699997 5.787903 13.147402 35 H 6.751095 5.610435 6.065268 7.791991 14.365834 36 H 6.286676 4.767134 4.184364 2.555302 9.730504 37 H 9.154445 8.852673 7.635418 3.342311 7.711142 38 H 11.110059 10.541120 9.403372 4.075789 5.629977 39 H 13.382155 12.611808 11.555626 5.821387 3.491175 40 H 12.672891 11.249617 10.561524 4.855597 3.493020 41 H 10.215203 8.837743 8.121259 2.471278 5.649726 42 H 4.206809 2.499345 2.052524 4.769292 11.975661 43 H 3.976788 3.231204 2.076998 4.543961 11.803410 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468859 2.518990 0.000000 14 C 4.329799 3.270190 1.550379 0.000000 15 C 4.198991 3.791079 2.563616 1.564061 0.000000 16 C 4.365848 3.996264 3.598159 2.565806 1.398680 17 C 4.873868 5.004139 4.741190 3.836228 2.398350 18 C 5.270708 5.757787 5.121425 4.365880 2.801835 19 C 5.105435 5.598953 4.452021 3.868369 2.432702 20 C 4.557666 4.674417 3.170598 2.590828 1.396211 21 C 5.681501 4.645949 2.492484 1.478950 2.432074 22 C 6.833484 5.512638 3.559817 2.568615 3.622603 23 C 8.808525 7.153148 5.610886 4.727432 5.849876 24 C 9.019180 7.590520 5.665002 4.791375 5.768926 25 C 10.384237 9.015618 6.985641 6.162172 7.046120 26 C 11.485266 9.975966 8.100957 7.294182 8.253438 27 C 12.753532 11.300148 9.338226 8.555376 9.451110 28 C 13.025956 11.746859 9.601564 8.841516 9.606014 29 C 12.072848 10.950517 8.687399 7.940171 8.597081 30 C 10.729127 9.581062 7.346017 6.566389 7.265775 31 C 14.400396 13.154932 10.974609 10.236576 10.960507 32 H 1.081822 3.133745 4.456648 5.287736 4.952578 33 H 3.149691 1.080257 2.848719 3.379792 4.186187 34 H 4.509882 3.769443 3.836438 2.794811 2.180919 35 H 6.060176 6.716321 6.196665 5.451242 3.887520 36 H 5.965108 5.257738 2.898734 2.195585 2.671370 37 H 9.629601 7.865704 6.520582 5.672920 6.812707 38 H 11.452330 9.805913 8.141987 7.339238 8.390335 39 H 13.616199 12.079810 10.216203 9.441200 10.381435 40 H 12.469020 11.496025 9.143248 8.435913 8.970342 41 H 10.032591 9.047216 6.716851 5.958612 6.532722 42 H 3.746793 3.333274 1.087791 2.178472 2.831416 43 H 4.105013 2.764727 1.092612 2.154827 3.495626 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385273 0.000000 20 C 2.395676 2.723185 2.371374 1.369658 0.000000 21 C 3.550128 4.681483 4.983422 4.277468 3.001071 22 C 4.499103 5.667963 6.089698 5.494508 4.296869 23 C 6.442814 7.634662 8.234861 7.800526 6.666039 24 C 6.552763 7.635846 8.004956 7.402709 6.310889 25 C 7.859633 8.853650 9.103827 8.440551 7.427482 26 C 8.977720 10.008407 10.352832 9.759603 8.737308 27 C 10.204875 11.172671 11.426784 10.789262 9.824080 28 C 10.446060 11.312486 11.396296 10.664399 9.781859 29 C 9.509238 10.311223 10.279982 9.476375 8.636695 30 C 8.183196 9.042303 9.078517 8.293493 7.384892 31 C 11.806283 12.624824 12.647839 11.896128 11.066417 32 H 5.022079 5.272380 5.523303 5.428309 5.116953 33 H 4.326084 5.477049 6.377095 6.268531 5.258769 34 H 1.083529 2.130805 3.400297 3.886913 3.398363 35 H 3.398238 2.138819 1.090187 2.177574 3.378833 36 H 3.946811 4.857452 4.848484 3.904500 2.692468 37 H 7.301468 8.499868 9.178977 8.815211 7.695036 38 H 9.019141 10.118377 10.600700 10.096662 9.030875 39 H 11.083939 12.076100 12.391064 11.796503 10.819709 40 H 9.927583 10.631893 10.460608 9.592158 8.844601 41 H 7.521689 8.312068 8.234037 7.374927 6.506452 42 H 4.065606 5.020586 5.103208 4.185109 2.930745 43 H 4.462647 5.698610 6.163020 5.501265 4.184366 21 22 23 24 25 21 C 0.000000 22 C 1.381283 0.000000 23 C 3.789578 2.423990 0.000000 24 C 3.527580 2.224348 1.406237 0.000000 25 C 4.807280 3.606974 2.556645 1.471272 0.000000 26 C 6.024459 4.730917 3.021047 2.508281 1.401757 27 C 7.223866 5.989106 4.406320 3.777539 2.421770 28 C 7.419260 6.334524 5.220159 4.265602 2.794554 29 C 6.476050 5.552533 4.974078 3.757574 2.422320 30 C 5.109487 4.168197 3.798909 2.478811 1.402546 31 C 8.799537 7.748790 6.624683 5.695476 4.224451 32 H 6.611480 7.815992 9.849242 10.015201 11.361237 33 H 4.654451 5.272380 6.598198 7.209165 8.653431 34 H 3.878695 4.602939 6.249628 6.589746 7.959901 35 H 6.019771 7.085041 9.179003 8.916629 9.954695 36 H 1.085198 2.089240 4.458331 3.868139 4.927871 37 H 4.836133 3.487112 1.081740 2.240851 2.944381 38 H 6.207545 4.846188 2.715258 2.748224 2.168106 39 H 8.158322 6.877266 5.059311 4.653624 3.405216 40 H 6.957892 6.194851 5.919740 4.625551 3.406417 41 H 4.481208 3.781221 4.074291 2.669579 2.150272 42 H 2.694973 3.885462 6.084823 5.896546 7.092184 43 H 2.764825 3.472600 5.189899 5.367905 6.682504 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793184 2.430323 1.402483 0.000000 30 C 2.418762 2.791935 2.409955 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717050 32 H 12.493816 13.746063 13.970438 12.973713 11.643865 33 H 9.499418 10.851332 11.414013 10.728254 9.360258 34 H 8.962377 10.244457 10.626152 9.803211 8.457837 35 H 11.199726 12.228208 12.144934 11.012037 9.864969 36 H 6.255160 7.328287 7.317808 6.226000 4.925997 37 H 2.887176 4.220946 5.270313 5.310331 4.321283 38 H 1.084431 2.129158 3.385721 3.877483 3.409803 39 H 2.147587 1.084342 2.159087 3.412486 3.876265 40 H 3.877692 3.412313 2.159668 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293950 9.445327 9.557494 8.540533 7.253070 43 H 7.688859 8.940017 9.300945 8.494365 7.169369 31 32 33 34 35 31 C 0.000000 32 H 15.331231 0.000000 33 H 12.832406 4.165752 0.000000 34 H 12.012942 5.238324 3.875553 0.000000 35 H 13.353335 6.165277 7.358983 4.263650 0.000000 36 H 8.635603 6.801039 5.435405 4.512406 5.832390 37 H 6.602104 10.685751 7.204540 6.998966 10.107941 38 H 4.578070 12.490338 9.225804 8.874377 11.475759 39 H 2.673814 14.627792 11.564888 11.054965 13.193720 40 H 2.675631 13.320059 11.360620 10.321991 11.134783 41 H 4.595068 10.901606 8.938550 7.911024 9.006897 42 H 10.881236 4.589592 3.831009 4.537971 6.141314 43 H 10.675757 5.132806 2.758221 4.520628 7.245879 36 37 38 39 40 36 H 0.000000 37 H 5.536934 0.000000 38 H 6.610606 2.214494 0.000000 39 H 8.329027 4.661763 2.450541 0.000000 40 H 6.550098 6.335741 4.961955 4.307445 0.000000 41 H 4.118048 4.806505 4.304307 4.960311 2.477937 42 H 2.674584 7.058017 8.465577 10.376915 8.880265 43 H 3.312722 6.017525 7.649469 9.760158 9.028445 41 42 43 41 H 0.000000 42 H 6.517135 0.000000 43 H 6.661716 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148953 0.0583597 0.0551968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5966777899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.000002 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2838 2594. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 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 -0.000000325 -0.000000057 0.000000035 2 9 -0.000001405 0.000000712 0.000000653 3 9 0.000000289 0.000000041 0.000000087 4 8 -0.000001430 -0.000000189 -0.000000014 5 1 -0.000000440 0.000000164 -0.000000090 6 7 -0.000001899 -0.000000492 -0.000000708 7 7 -0.000000723 -0.000000820 -0.000000711 8 7 -0.000001239 -0.000000445 -0.000000226 9 7 0.000000539 -0.000000003 -0.000000071 10 7 0.000002479 0.000000323 0.000000863 11 6 -0.000001184 -0.000000279 -0.000001182 12 6 -0.000001099 -0.000000630 -0.000000839 13 6 -0.000000422 -0.000000495 -0.000000736 14 6 -0.000000426 0.000000013 0.000000236 15 6 -0.000000809 0.000000499 -0.000000531 16 6 -0.000000761 0.000000481 0.000000376 17 6 -0.000001144 0.000000286 0.000000201 18 6 -0.000000670 0.000000880 0.000000542 19 6 -0.000000008 0.000000295 0.000000594 20 6 -0.000000634 -0.000000247 -0.000000126 21 6 -0.000000097 -0.000000244 0.000000164 22 6 0.000000140 0.000000091 -0.000000386 23 6 0.000000073 0.000000108 0.000000061 24 6 0.000000586 -0.000000037 0.000000000 25 6 0.000000846 0.000000008 0.000000475 26 6 0.000001047 -0.000000072 0.000000132 27 6 0.000001375 0.000000023 0.000000582 28 6 0.000001714 0.000000228 0.000000609 29 6 0.000001733 0.000000332 0.000000316 30 6 0.000001326 0.000000194 0.000000353 31 6 0.000002396 -0.000000032 0.000000016 32 1 -0.000001518 -0.000000518 -0.000000755 33 1 -0.000001412 -0.000000369 -0.000000660 34 1 -0.000001162 0.000000424 0.000000339 35 1 -0.000000681 0.000000656 0.000000639 36 1 0.000000236 -0.000000164 -0.000000179 37 1 0.000000031 -0.000000027 0.000000025 38 1 0.000000701 0.000000138 0.000000206 39 1 0.000001467 0.000000165 0.000000259 40 1 0.000002050 0.000000086 0.000000429 41 1 0.000001274 0.000000064 0.000000303 42 1 -0.000000248 -0.000000630 -0.000000590 43 1 -0.000000568 -0.000000463 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000104 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -5.18D-11 DEPred=-3.47D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.73D-05 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00305 0.00487 0.00646 0.01160 Eigenvalues --- 0.01178 0.01484 0.01517 0.01699 0.01787 Eigenvalues --- 0.01795 0.01816 0.01857 0.02016 0.02063 Eigenvalues --- 0.02065 0.02127 0.02132 0.02151 0.02169 Eigenvalues --- 0.02171 0.02176 0.02200 0.02207 0.02232 Eigenvalues --- 0.02292 0.02340 0.02393 0.02469 0.02490 Eigenvalues --- 0.02521 0.03493 0.03985 0.04807 0.04922 Eigenvalues --- 0.05525 0.06202 0.06641 0.07079 0.07340 Eigenvalues --- 0.07680 0.08456 0.09366 0.11402 0.12809 Eigenvalues --- 0.15039 0.15684 0.15796 0.15936 0.15989 Eigenvalues --- 0.16004 0.16005 0.16010 0.16020 0.16104 Eigenvalues --- 0.16198 0.16530 0.19149 0.20755 0.22050 Eigenvalues --- 0.22410 0.23006 0.23185 0.23677 0.23847 Eigenvalues --- 0.23879 0.23958 0.24188 0.24783 0.25013 Eigenvalues --- 0.25109 0.25181 0.25436 0.25829 0.26356 Eigenvalues --- 0.27371 0.28136 0.31875 0.33043 0.34360 Eigenvalues --- 0.34396 0.34801 0.34972 0.35221 0.35319 Eigenvalues --- 0.35359 0.35403 0.35448 0.35533 0.35787 Eigenvalues --- 0.35843 0.35920 0.36311 0.36939 0.39603 Eigenvalues --- 0.39798 0.40635 0.41218 0.41746 0.42371 Eigenvalues --- 0.43175 0.44340 0.44936 0.45601 0.45826 Eigenvalues --- 0.46489 0.46597 0.46699 0.47071 0.48508 Eigenvalues --- 0.49026 0.50527 0.51438 0.51805 0.52152 Eigenvalues --- 0.53539 0.54011 0.54442 0.55970 0.57360 Eigenvalues --- 0.59798 0.66286 1.26713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.27093311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.29871247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34957 0.00000 0.00000 0.00000 0.00000 3.34958 R2 3.18129 0.00000 0.00000 0.00000 0.00000 3.18129 R3 2.54848 0.00000 0.00000 0.00000 0.00000 2.54848 R4 2.59773 0.00000 0.00000 0.00000 0.00000 2.59773 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66103 0.00000 0.00000 0.00000 0.00000 2.66103 R7 2.56886 0.00000 0.00000 0.00000 0.00000 2.56886 R8 2.49629 0.00000 0.00000 -0.00000 -0.00000 2.49629 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49612 0.00000 0.00000 0.00000 0.00000 2.49612 R11 2.54535 0.00000 0.00000 0.00000 0.00000 2.54535 R12 2.72473 0.00000 0.00000 -0.00000 -0.00000 2.72473 R13 2.53736 0.00000 0.00000 0.00000 0.00000 2.53736 R14 2.52747 0.00000 0.00000 -0.00000 -0.00000 2.52747 R15 2.19735 0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R19 2.05563 -0.00000 0.00000 -0.00000 -0.00000 2.05563 R20 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R21 2.95565 0.00000 0.00000 0.00000 0.00000 2.95565 R22 2.79481 -0.00000 0.00000 0.00000 0.00000 2.79481 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.63874 0.00000 0.00000 0.00000 0.00000 2.63874 R28 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R29 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06015 R30 2.58828 -0.00000 0.00000 -0.00000 -0.00000 2.58828 R31 2.61025 -0.00000 0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R34 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R35 2.78030 0.00000 0.00000 0.00000 0.00000 2.78030 R36 2.64894 0.00000 0.00000 0.00000 0.00000 2.64894 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R39 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61747 -0.00000 0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78565 0.00000 0.00000 0.00000 0.00000 1.78565 A5 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A6 2.11312 0.00000 0.00000 0.00000 0.00000 2.11312 A7 2.25402 0.00000 0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15140 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A12 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A13 2.21612 0.00000 0.00000 0.00000 0.00000 2.21612 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A16 1.87867 -0.00000 0.00000 0.00000 0.00000 1.87867 A17 1.90756 0.00000 0.00000 0.00000 0.00000 1.90756 A18 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 -0.00000 0.00000 -0.00000 -0.00000 1.88461 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.83584 0.00000 0.00000 -0.00000 -0.00000 1.83584 A22 1.95561 0.00000 0.00000 0.00000 0.00000 1.95561 A23 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A24 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A25 1.93220 0.00000 0.00000 -0.00000 -0.00000 1.93220 A26 1.85145 0.00000 0.00000 0.00001 0.00001 1.85145 A27 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A28 2.12991 -0.00000 0.00000 -0.00000 -0.00000 2.12991 A29 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 A30 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A31 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A32 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A33 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 0.00000 0.00000 -0.00000 -0.00000 2.07738 A37 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 A38 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A39 2.07356 -0.00000 0.00000 0.00000 0.00000 2.07356 A40 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 A41 2.08601 -0.00000 0.00000 -0.00000 -0.00000 2.08601 A42 2.14975 0.00000 0.00000 -0.00000 -0.00000 2.14975 A43 2.23003 0.00000 0.00000 -0.00000 -0.00000 2.23003 A44 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 A45 2.01168 0.00000 0.00000 0.00000 0.00000 2.01168 A46 1.96692 -0.00000 0.00000 -0.00000 -0.00000 1.96692 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12429 0.00000 0.00000 -0.00000 -0.00000 2.12429 A49 1.95051 0.00000 0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 -0.00000 0.00000 0.00000 0.00000 2.09835 A51 2.23431 0.00000 0.00000 -0.00000 -0.00000 2.23430 A52 1.99536 -0.00000 0.00000 0.00000 0.00000 1.99536 A53 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A54 2.18783 -0.00000 0.00000 -0.00000 -0.00000 2.18783 A55 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12249 A56 2.08024 -0.00000 0.00000 0.00000 0.00000 2.08024 A57 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A58 2.10496 -0.00000 0.00000 -0.00000 -0.00000 2.10496 A59 2.10953 0.00000 0.00000 -0.00000 -0.00000 2.10953 A60 2.06869 -0.00000 0.00000 0.00000 0.00000 2.06869 A61 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A62 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A63 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A64 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A67 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D4 3.13663 -0.00000 0.00000 -0.00001 -0.00001 3.13663 D5 -2.88436 0.00000 0.00000 -0.00000 -0.00000 -2.88437 D6 -0.78197 -0.00000 0.00000 -0.00000 -0.00000 -0.78197 D7 1.29770 0.00000 0.00000 0.00000 0.00000 1.29770 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11431 0.00000 0.00000 0.00000 0.00000 -3.11431 D14 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D15 -3.13313 -0.00000 0.00000 -0.00000 -0.00000 -3.13314 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D18 3.11275 -0.00000 0.00000 -0.00000 -0.00000 3.11274 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D20 1.78167 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33473 0.00000 0.00000 0.00000 0.00000 -0.33472 D22 -2.41183 0.00000 0.00000 0.00000 0.00000 -2.41183 D23 -1.32222 0.00000 0.00000 0.00000 0.00000 -1.32222 D24 2.84456 -0.00000 0.00000 0.00000 0.00000 2.84456 D25 0.76746 0.00000 0.00000 0.00000 0.00000 0.76746 D26 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07977 0.00000 0.00000 0.00001 0.00001 -3.07976 D28 -0.00887 -0.00000 0.00000 -0.00000 -0.00000 -0.00887 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14106 0.00000 0.00000 -0.00000 -0.00000 1.14105 D31 -0.97565 0.00000 0.00000 -0.00000 -0.00000 -0.97565 D32 -3.02482 -0.00000 0.00000 -0.00001 -0.00001 -3.02483 D33 -3.05052 0.00000 0.00000 -0.00000 -0.00000 -3.05052 D34 1.11596 0.00000 0.00000 -0.00000 -0.00000 1.11596 D35 -0.93321 -0.00000 0.00000 -0.00001 -0.00001 -0.93322 D36 -0.96198 -0.00000 0.00000 -0.00000 -0.00000 -0.96198 D37 -3.07868 -0.00000 0.00000 -0.00000 -0.00000 -3.07868 D38 1.15533 -0.00000 0.00000 -0.00001 -0.00001 1.15532 D39 -0.04221 0.00000 0.00000 -0.00000 -0.00000 -0.04221 D40 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00227 -0.00000 0.00000 -0.00001 -0.00001 2.00226 D42 -1.08530 -0.00000 0.00000 -0.00001 -0.00001 -1.08531 D43 -2.18289 0.00000 0.00000 -0.00001 -0.00001 -2.18290 D44 1.01272 0.00000 0.00000 -0.00001 -0.00001 1.01271 D45 0.11135 0.00000 0.00000 0.00001 0.00001 0.11137 D46 -3.02606 0.00000 0.00000 0.00001 0.00001 -3.02605 D47 -1.93286 0.00000 0.00000 0.00002 0.00002 -1.93285 D48 1.21291 -0.00000 0.00000 0.00001 0.00001 1.21292 D49 2.25125 0.00000 0.00000 0.00002 0.00002 2.25127 D50 -0.88616 0.00000 0.00000 0.00001 0.00001 -0.88615 D51 -3.11134 0.00000 0.00000 0.00000 0.00000 -3.11134 D52 -0.02733 0.00000 0.00000 0.00000 0.00000 -0.02733 D53 -0.02161 0.00000 0.00000 0.00000 0.00000 -0.02161 D54 3.06240 0.00000 0.00000 0.00000 0.00000 3.06240 D55 0.05318 -0.00000 0.00000 -0.00000 -0.00000 0.05318 D56 -3.12626 -0.00000 0.00000 -0.00001 -0.00001 -3.12626 D57 -3.03538 -0.00000 0.00000 -0.00000 -0.00000 -3.03538 D58 0.06838 -0.00000 0.00000 -0.00000 -0.00000 0.06837 D59 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D60 -0.05254 0.00000 0.00000 0.00000 0.00000 -0.05253 D61 0.05289 0.00000 0.00000 0.00000 0.00000 0.05289 D62 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08356 -0.00000 0.00000 -0.00000 -0.00000 0.08356 D65 0.08272 -0.00000 0.00000 -0.00000 -0.00000 0.08272 D66 -3.00725 -0.00000 0.00000 -0.00001 -0.00001 -3.00726 D67 -0.03641 0.00000 0.00000 0.00000 0.00000 -0.03641 D68 3.05106 0.00000 0.00000 0.00000 0.00000 3.05106 D69 3.06407 -0.00000 0.00000 0.00000 0.00000 3.06407 D70 -0.03887 0.00000 0.00000 0.00000 0.00000 -0.03886 D71 0.07775 0.00000 0.00000 -0.00001 -0.00001 0.07775 D72 -3.12252 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D73 -3.06796 0.00000 0.00000 -0.00000 -0.00000 -3.06796 D74 0.01494 0.00000 0.00000 -0.00001 -0.00001 0.01494 D75 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D76 3.13526 0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13063 0.00000 0.00000 0.00001 0.00001 -3.13062 D78 0.00100 0.00000 0.00000 0.00001 0.00001 0.00101 D79 -3.08493 0.00000 0.00000 0.00008 0.00008 -3.08484 D80 0.05699 0.00000 0.00000 0.00008 0.00008 0.05707 D81 0.06718 0.00000 0.00000 0.00009 0.00009 0.06727 D82 -3.07409 0.00000 0.00000 0.00009 0.00009 -3.07400 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00757 -0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13434 0.00000 0.00000 0.00001 0.00001 -3.13433 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13603 -0.00000 0.00000 -0.00001 -0.00001 3.13603 D94 -0.00404 -0.00000 0.00000 -0.00001 -0.00001 -0.00405 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.371880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190700 5.353975 7.722232 2 9 0 -0.344832 7.428912 1.436989 3 9 0 2.935656 10.161402 4.811756 4 8 0 2.706420 5.928538 5.037273 5 1 0 1.760051 5.737568 4.981317 6 7 0 5.192284 6.072843 1.649812 7 7 0 4.919166 8.139740 2.529919 8 7 0 4.746625 7.191542 3.478728 9 7 0 1.871500 7.726482 8.747227 10 7 0 -0.085538 9.146164 15.956822 11 6 0 5.184176 7.418266 1.455677 12 6 0 4.908906 5.969555 2.935899 13 6 0 4.399668 7.547553 4.832187 14 6 0 2.895048 7.320949 5.129585 15 6 0 2.003436 8.103100 4.109998 16 6 0 1.188626 7.401890 3.215183 17 6 0 0.434438 8.116912 2.296126 18 6 0 0.418373 9.513087 2.279756 19 6 0 1.252880 10.205020 3.142200 20 6 0 2.035755 9.495624 4.013879 21 6 0 2.541978 7.843265 6.467427 22 6 0 2.191943 7.121707 7.592048 23 6 0 1.765772 5.502068 9.344440 24 6 0 1.638474 6.848679 9.729067 25 6 0 1.271299 7.318830 11.073976 26 6 0 1.086787 6.426599 12.139246 27 6 0 0.737789 6.892175 13.397401 28 6 0 0.568723 8.267723 13.606864 29 6 0 0.753015 9.169394 12.548571 30 6 0 1.101405 8.693332 11.295374 31 6 0 0.208025 8.752043 14.902988 32 1 0 5.385347 7.880967 0.498715 33 1 0 4.813396 5.058896 3.509077 34 1 0 1.163538 6.319297 3.177785 35 1 0 -0.290688 10.011512 1.618459 36 1 0 2.551762 8.921101 6.593231 37 1 0 1.619210 4.619009 9.951801 38 1 0 1.217743 5.359151 11.999974 39 1 0 0.597108 6.197016 14.217620 40 1 0 0.622075 10.233263 12.713569 41 1 0 1.245139 9.382702 10.471135 42 1 0 4.654749 8.595585 4.973075 43 1 0 4.977071 6.932565 5.526591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087917 0.000000 3 F 5.668967 5.442165 0.000000 4 O 2.793760 4.952101 4.245061 0.000000 5 H 2.800932 4.455719 4.580514 0.967065 0.000000 6 N 6.811796 5.704724 5.639732 4.204193 4.794951 7 N 6.493469 5.423048 3.637061 4.009051 4.664739 8 N 5.283629 5.490718 3.725137 2.861237 3.645743 9 N 2.604092 7.644623 4.748600 4.206359 4.260315 10 N 9.347215 14.623329 11.591842 11.721121 11.639864 11 C 7.245130 5.529050 4.883023 4.602868 5.194181 12 C 5.538644 5.654928 4.998414 3.044405 3.762026 13 C 4.247786 5.835386 2.995991 2.351671 3.204039 14 C 3.329702 4.913628 2.858468 1.408159 1.953791 15 C 4.543236 3.621308 2.366032 2.466322 2.532622 16 C 5.050900 2.348233 3.635391 2.791859 2.493135 17 C 6.337264 1.348600 4.094439 4.179088 3.824759 18 C 7.075302 2.374136 3.628781 5.068338 4.832502 19 C 6.737124 3.628664 2.370876 4.898201 4.857746 20 C 5.561397 4.071714 1.374660 3.771104 3.890364 21 C 2.809714 5.814695 2.875760 2.395529 2.693306 22 C 1.772519 6.664409 4.186034 2.866219 2.986350 23 C 1.683465 8.408042 6.604790 4.429264 4.369478 24 C 2.562514 8.545685 6.069330 4.898990 4.877549 25 C 3.992511 9.772181 7.075712 6.358795 6.313460 26 C 4.677516 10.844007 8.429661 7.301322 7.222465 27 C 6.056777 12.021298 9.446257 8.642676 8.556203 28 C 6.763847 12.232908 9.302812 9.136707 9.067580 29 C 6.318062 11.300522 8.099772 8.410620 8.369880 30 C 5.010509 10.043810 6.896159 7.027373 7.002690 31 C 8.187864 13.542137 10.547949 10.561557 10.485009 32 H 8.292808 5.824059 5.459277 5.620244 6.150663 33 H 4.971547 6.042999 5.590926 2.744268 3.457022 34 H 4.758036 2.556716 4.535641 2.447626 1.986696 35 H 8.068828 2.589535 4.541905 6.110779 5.812137 36 H 3.758909 6.099486 2.204399 3.376442 3.655128 37 H 2.416145 9.179055 7.672759 5.200912 5.096737 38 H 4.386998 10.876682 8.813814 7.142798 7.049741 39 H 6.740943 12.874368 10.471650 9.423378 9.320560 40 H 7.154123 11.660213 8.233861 9.044372 9.016318 41 H 4.968017 9.378759 5.957583 6.602534 6.609860 42 H 4.912987 6.233847 2.330899 3.303521 4.067876 43 H 3.882866 6.730071 3.886356 2.530486 3.474847 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008460 6.936424 6.025745 0.000000 10 N 15.556067 14.364598 13.523061 7.604193 0.000000 11 C 1.359381 1.320890 2.082208 8.014707 15.525422 12 C 1.320980 2.207856 1.346941 6.788533 14.303138 13 C 3.595903 2.433311 1.441865 4.663818 12.100832 14 C 4.352457 3.394957 2.484032 3.781461 11.377362 15 C 4.510345 3.316545 2.958805 4.654368 12.074727 16 C 4.499559 3.864057 3.573942 5.583474 12.923441 17 C 5.218529 4.490876 4.566161 6.620747 13.709280 18 C 5.917968 4.712303 5.055776 6.865255 13.691263 19 C 5.900933 4.252284 4.626074 6.159722 12.927764 20 C 5.221869 3.514914 3.597777 5.055831 12.134903 21 C 5.776498 4.609001 3.770615 2.379216 9.932270 22 C 6.738867 5.839460 4.842590 1.342713 8.902516 23 C 8.442397 7.958574 6.793113 2.305615 7.773698 24 C 8.860353 8.016079 6.988913 1.337479 6.858249 25 C 10.283068 9.326401 8.353556 2.437249 5.387238 26 C 11.269804 10.486237 9.433140 3.716351 4.831590 27 C 12.590460 11.710786 10.702358 4.858548 3.508414 28 C 13.006379 11.901321 11.008732 5.060260 2.592686 29 C 12.168759 10.899101 10.105587 4.217015 3.509969 30 C 10.799959 9.576793 8.754596 2.832118 4.831458 31 C 14.410677 13.253777 12.391440 6.458507 1.162788 32 H 2.152118 2.100019 3.124700 8.967104 16.446410 33 H 2.151397 3.234430 2.133906 6.573354 13.987554 34 H 4.315813 4.223564 3.699986 5.787924 13.147438 35 H 6.751080 5.610425 6.065258 7.792031 14.365916 36 H 6.286678 4.767141 4.184368 2.555303 9.730510 37 H 9.154426 8.852661 7.635400 3.342311 7.711133 38 H 11.110004 10.541070 9.403314 4.075784 5.629978 39 H 13.382110 12.611770 11.555578 5.821386 3.491175 40 H 12.672909 11.249647 10.561547 4.855603 3.493020 41 H 10.215227 8.837780 8.121290 2.471285 5.649726 42 H 4.206810 2.499344 2.052523 4.769282 11.975649 43 H 3.976789 3.231203 2.076997 4.543939 11.803379 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329801 3.270191 1.550380 0.000000 15 C 4.198991 3.791079 2.563614 1.564061 0.000000 16 C 4.365839 3.996257 3.598154 2.565805 1.398680 17 C 4.873857 5.004130 4.741185 3.836228 2.398350 18 C 5.270699 5.757780 5.121420 4.365880 2.801834 19 C 5.105433 5.598951 4.452018 3.868368 2.432701 20 C 4.557671 4.674420 3.170598 2.590828 1.396211 21 C 5.681503 4.645948 2.492483 1.478951 2.432080 22 C 6.833480 5.512628 3.559807 2.568614 3.622615 23 C 8.808512 7.153128 5.610868 4.727430 5.849892 24 C 9.019169 7.590502 5.664985 4.791373 5.768943 25 C 10.384227 9.015600 6.985624 6.162172 7.046141 26 C 11.485236 9.975926 8.100916 7.294178 8.253468 27 C 12.753505 11.300110 9.338189 8.555373 9.451141 28 C 13.025948 11.746840 9.601549 8.841517 9.606038 29 C 12.072860 10.950519 8.687407 7.940177 8.597095 30 C 10.729140 9.581067 7.346028 6.566395 7.265787 31 C 14.400389 13.154914 10.974593 10.236578 10.960532 32 H 1.081822 3.133745 4.456648 5.287737 4.952578 33 H 3.149691 1.080257 2.848719 3.379791 4.186186 34 H 4.509870 3.769431 3.836431 2.794809 2.180918 35 H 6.060162 6.716311 6.196659 5.451242 3.887519 36 H 5.965114 5.257741 2.898736 2.195585 2.671373 37 H 9.629587 7.865683 6.520565 5.672920 6.812723 38 H 11.452281 9.805853 8.141924 7.339227 8.390369 39 H 13.616161 12.079759 10.216152 9.441194 10.381471 40 H 12.469046 11.496041 9.143273 8.435923 8.970351 41 H 10.032622 9.047240 6.716887 5.958623 6.532723 42 H 3.746793 3.333274 1.087790 2.178472 2.831414 43 H 4.105014 2.764728 1.092612 2.154827 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550136 4.681492 4.983433 4.277476 3.001075 22 C 4.499121 5.667984 6.089720 5.494525 4.296878 23 C 6.442842 7.634697 8.234896 7.800551 6.666052 24 C 6.552792 7.635885 8.004996 7.402738 6.310905 25 C 7.859667 8.853696 9.103876 8.440587 7.427503 26 C 8.977776 10.008484 10.352910 9.759657 8.737336 27 C 10.204931 11.172749 11.426865 10.789319 9.824110 28 C 10.446098 11.312540 11.396355 10.664445 9.781885 29 C 9.509256 10.311248 10.280013 9.476402 8.636713 30 C 8.183209 9.042321 9.078540 8.293515 7.384906 31 C 11.806323 12.624881 12.647902 11.896176 11.066445 32 H 5.022070 5.272368 5.523292 5.428307 5.116959 33 H 4.326078 5.477042 6.377089 6.268529 5.258770 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398239 2.138819 1.090187 2.177575 3.378833 36 H 3.946815 4.857458 4.848491 3.904505 2.692470 37 H 7.301496 8.499905 9.179014 8.815236 7.695050 38 H 9.019212 10.118473 10.600793 10.096725 9.030906 39 H 11.084008 12.076195 12.391161 11.796570 10.819743 40 H 9.927587 10.631899 10.460622 9.592175 8.844615 41 H 7.521679 8.312054 8.234030 7.374928 6.506457 42 H 4.065600 5.020579 5.103201 4.185104 2.930743 43 H 4.462644 5.698606 6.163016 5.501262 4.184365 21 22 23 24 25 21 C 0.000000 22 C 1.381283 0.000000 23 C 3.789578 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556643 1.471272 0.000000 26 C 6.024455 4.730915 3.021046 2.508281 1.401757 27 C 7.223864 5.989105 4.406318 3.777539 2.421770 28 C 7.419262 6.334525 5.220156 4.265602 2.794553 29 C 6.476057 5.552537 4.974074 3.757574 2.422320 30 C 5.109494 4.168201 3.798906 2.478811 1.402546 31 C 8.799540 7.748792 6.624679 5.695475 4.224450 32 H 6.611483 7.815989 9.849230 10.015193 11.361230 33 H 4.654448 5.272367 6.598172 7.209142 8.653407 34 H 3.878701 4.602954 6.249654 6.589773 7.959932 35 H 6.019783 7.085068 9.179046 8.916678 9.954755 36 H 1.085198 2.089240 4.458331 3.868139 4.927874 37 H 4.836134 3.487113 1.081740 2.240850 2.944377 38 H 6.207535 4.846183 2.715258 2.748222 2.168106 39 H 8.158317 6.877264 5.059310 4.653624 3.405216 40 H 6.957902 6.194857 5.919736 4.625552 3.406416 41 H 4.481221 3.781228 4.074288 2.669579 2.150272 42 H 2.694973 3.885454 6.084807 5.896530 7.092168 43 H 2.764819 3.472582 5.189868 5.367874 6.682472 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793184 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493790 13.746040 13.970434 12.973727 11.643880 33 H 9.499371 10.851287 11.413988 10.728250 9.360257 34 H 8.962432 10.244510 10.626187 9.803224 8.457845 35 H 11.199822 12.228307 12.145009 11.012076 9.864998 36 H 6.255156 7.328286 7.317813 6.226011 4.926008 37 H 2.887174 4.220941 5.270305 5.310322 4.321275 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084342 2.159087 3.412487 3.876266 40 H 3.877692 3.412314 2.159669 1.084521 2.147655 41 H 3.397973 3.875972 3.396102 2.145559 1.084094 42 H 8.293906 9.445288 9.557480 8.540547 7.253087 43 H 7.688792 8.939955 9.300913 8.494367 7.169375 31 32 33 34 35 31 C 0.000000 32 H 15.331227 0.000000 33 H 12.832380 4.165752 0.000000 34 H 12.012978 5.238312 3.875542 0.000000 35 H 13.353415 6.165259 7.358975 4.263651 0.000000 36 H 8.635609 6.801045 5.435405 4.512408 5.832399 37 H 6.602096 10.685739 7.204514 6.998993 10.107987 38 H 4.578071 12.490294 9.225736 8.874448 11.475874 39 H 2.673814 14.627758 11.564830 11.055033 13.193840 40 H 2.675631 13.320088 11.360630 10.321990 11.134800 41 H 4.595068 10.901638 8.938569 7.911009 9.006889 42 H 10.881223 4.589592 3.831009 4.537964 6.141306 43 H 10.675726 5.132806 2.758222 4.520622 7.245874 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610595 2.214498 0.000000 39 H 8.329023 4.661760 2.450542 0.000000 40 H 6.550114 6.335731 4.961955 4.307445 0.000000 41 H 4.118068 4.806497 4.304307 4.960311 2.477937 42 H 2.674588 7.058001 8.465509 10.376859 8.880299 43 H 3.312721 6.017496 7.649371 9.760077 9.028469 41 42 43 41 H 0.000000 42 H 6.517183 0.000000 43 H 6.661757 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148963 0.0583596 0.0551966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5960848939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= -0.000082 0.000046 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2326. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1948 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2326. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2524 1381. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 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 -0.000000407 -0.000000076 0.000000042 2 9 -0.000001330 0.000000771 0.000000621 3 9 0.000000142 -0.000000056 0.000000046 4 8 -0.000001043 -0.000000132 -0.000000081 5 1 -0.000000714 0.000000197 -0.000000004 6 7 -0.000001505 -0.000000566 -0.000000696 7 7 -0.000001043 -0.000000504 -0.000000766 8 7 -0.000000776 -0.000000513 -0.000000565 9 7 0.000000483 -0.000000034 0.000000080 10 7 0.000002553 0.000000261 0.000000713 11 6 -0.000001340 -0.000000382 -0.000000775 12 6 -0.000001611 -0.000000621 -0.000000864 13 6 -0.000000520 -0.000000533 -0.000000604 14 6 -0.000000488 -0.000000064 -0.000000051 15 6 -0.000000606 0.000000158 -0.000000084 16 6 -0.000000849 0.000000459 0.000000266 17 6 -0.000001138 0.000000464 0.000000315 18 6 -0.000000701 0.000000615 0.000000592 19 6 -0.000000195 0.000000422 0.000000420 20 6 -0.000000280 -0.000000003 -0.000000139 21 6 -0.000000029 -0.000000168 -0.000000133 22 6 0.000000056 -0.000000037 0.000000021 23 6 0.000000174 0.000000165 -0.000000087 24 6 0.000000490 -0.000000055 0.000000142 25 6 0.000000926 0.000000044 0.000000238 26 6 0.000001046 0.000000038 0.000000047 27 6 0.000001377 0.000000114 0.000000455 28 6 0.000001794 0.000000143 0.000000463 29 6 0.000001739 0.000000244 0.000000388 30 6 0.000001354 0.000000021 0.000000276 31 6 0.000002241 0.000000116 0.000000363 32 1 -0.000001488 -0.000000534 -0.000000765 33 1 -0.000001433 -0.000000448 -0.000000680 34 1 -0.000001220 0.000000368 0.000000280 35 1 -0.000000712 0.000000712 0.000000640 36 1 0.000000228 -0.000000044 -0.000000087 37 1 0.000000035 0.000000049 -0.000000038 38 1 0.000000702 0.000000098 0.000000202 39 1 0.000001453 0.000000134 0.000000309 40 1 0.000002055 0.000000135 0.000000461 41 1 0.000001294 0.000000097 0.000000292 42 1 -0.000000233 -0.000000519 -0.000000589 43 1 -0.000000476 -0.000000541 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000047 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= -3.41D-11 DEPred=-1.37D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.77D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00315 0.00491 0.00664 0.01108 Eigenvalues --- 0.01155 0.01443 0.01514 0.01707 0.01787 Eigenvalues --- 0.01799 0.01820 0.01858 0.02023 0.02063 Eigenvalues --- 0.02065 0.02127 0.02132 0.02159 0.02168 Eigenvalues --- 0.02170 0.02172 0.02200 0.02207 0.02230 Eigenvalues --- 0.02291 0.02342 0.02393 0.02469 0.02493 Eigenvalues --- 0.02519 0.03811 0.04457 0.04804 0.04952 Eigenvalues --- 0.05517 0.06234 0.06651 0.07114 0.07318 Eigenvalues --- 0.07674 0.08455 0.09383 0.11464 0.12802 Eigenvalues --- 0.14930 0.15606 0.15848 0.15931 0.15989 Eigenvalues --- 0.15998 0.16006 0.16010 0.16017 0.16108 Eigenvalues --- 0.16176 0.16387 0.18822 0.20855 0.22042 Eigenvalues --- 0.22444 0.23009 0.23306 0.23609 0.23701 Eigenvalues --- 0.23869 0.23977 0.24204 0.24706 0.24986 Eigenvalues --- 0.25110 0.25200 0.25362 0.25806 0.26161 Eigenvalues --- 0.27426 0.28183 0.32015 0.33138 0.34358 Eigenvalues --- 0.34433 0.34759 0.34971 0.35220 0.35321 Eigenvalues --- 0.35361 0.35403 0.35450 0.35534 0.35764 Eigenvalues --- 0.35830 0.35936 0.36103 0.36649 0.39543 Eigenvalues --- 0.40030 0.40505 0.41180 0.41757 0.42375 Eigenvalues --- 0.43168 0.43538 0.44723 0.45565 0.45631 Eigenvalues --- 0.46494 0.46590 0.46732 0.47079 0.48620 Eigenvalues --- 0.49050 0.50725 0.51362 0.51768 0.52166 Eigenvalues --- 0.53699 0.53859 0.54307 0.55739 0.57109 Eigenvalues --- 0.59901 0.66458 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.28477594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.38210196D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 -0.00000 0.00000 -0.00000 -0.00000 3.34958 R2 3.18129 -0.00000 0.00000 -0.00000 -0.00000 3.18129 R3 2.54848 -0.00000 0.00000 -0.00000 -0.00000 2.54848 R4 2.59773 0.00000 0.00000 0.00000 0.00000 2.59773 R5 1.82749 -0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66103 0.00000 0.00000 0.00000 0.00000 2.66103 R7 2.56886 0.00000 0.00000 0.00000 0.00000 2.56886 R8 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49612 -0.00000 0.00000 -0.00000 -0.00000 2.49612 R11 2.54535 -0.00000 0.00000 0.00000 0.00000 2.54535 R12 2.72473 0.00000 0.00000 -0.00000 -0.00000 2.72473 R13 2.53736 -0.00000 0.00000 -0.00000 -0.00000 2.53736 R14 2.52747 -0.00000 0.00000 -0.00000 -0.00000 2.52747 R15 2.19735 0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 -0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92979 -0.00000 0.00000 -0.00000 -0.00000 2.92979 R19 2.05563 0.00000 0.00000 -0.00000 -0.00000 2.05563 R20 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R21 2.95565 0.00000 0.00000 0.00000 0.00000 2.95565 R22 2.79481 -0.00000 0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 0.00000 0.00000 -0.00000 -0.00000 2.62170 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.63874 0.00000 0.00000 0.00000 0.00000 2.63874 R28 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R29 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 R30 2.58828 -0.00000 0.00000 -0.00000 -0.00000 2.58828 R31 2.61025 0.00000 0.00000 0.00000 0.00000 2.61025 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R34 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R35 2.78030 -0.00000 0.00000 0.00000 0.00000 2.78030 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R39 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 R40 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61747 0.00000 0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A3 1.78764 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78565 0.00000 0.00000 -0.00000 -0.00000 1.78565 A5 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 0.00000 0.00000 0.00000 0.00000 2.25402 A8 1.95793 -0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01047 -0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12128 0.00000 0.00000 -0.00000 -0.00000 2.12128 A12 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A13 2.21612 0.00000 0.00000 0.00000 0.00000 2.21612 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A16 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 0.00000 0.00000 0.00000 0.00000 1.90756 A18 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 -0.00000 0.00000 -0.00000 -0.00000 1.88461 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.83584 0.00000 0.00000 0.00000 0.00000 1.83584 A22 1.95561 0.00000 0.00000 0.00000 0.00000 1.95561 A23 1.95685 -0.00000 0.00000 -0.00000 -0.00000 1.95685 A24 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A25 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A26 1.85145 0.00000 0.00000 -0.00000 -0.00000 1.85145 A27 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A28 2.12991 -0.00000 0.00000 -0.00000 -0.00000 2.12991 A29 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 A30 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A31 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A32 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A33 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 A37 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 A38 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A39 2.07356 -0.00000 0.00000 -0.00000 -0.00000 2.07356 A40 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 A41 2.08601 0.00000 0.00000 -0.00000 -0.00000 2.08601 A42 2.14975 0.00000 0.00000 0.00000 0.00000 2.14975 A43 2.23003 -0.00000 0.00000 -0.00000 -0.00000 2.23003 A44 2.04147 0.00000 0.00000 -0.00000 -0.00000 2.04147 A45 2.01168 0.00000 0.00000 0.00000 0.00000 2.01168 A46 1.96692 -0.00000 0.00000 -0.00000 -0.00000 1.96692 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 A49 1.95051 0.00000 0.00000 0.00000 0.00000 1.95051 A50 2.09835 -0.00000 0.00000 -0.00000 -0.00000 2.09835 A51 2.23430 -0.00000 0.00000 0.00000 0.00000 2.23430 A52 1.99536 -0.00000 0.00000 -0.00000 -0.00000 1.99536 A53 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A54 2.18783 0.00000 0.00000 0.00000 0.00000 2.18783 A55 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A56 2.08024 -0.00000 0.00000 -0.00000 -0.00000 2.08024 A57 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A58 2.10496 -0.00000 0.00000 0.00000 0.00000 2.10496 A59 2.10953 0.00000 0.00000 0.00000 0.00000 2.10953 A60 2.06869 -0.00000 0.00000 -0.00000 -0.00000 2.06869 A61 2.08935 -0.00000 0.00000 0.00000 0.00000 2.08935 A62 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A63 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A64 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A67 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A71 2.07957 -0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A73 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D4 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D5 -2.88437 0.00000 0.00000 0.00000 0.00000 -2.88436 D6 -0.78197 -0.00000 0.00000 0.00000 0.00000 -0.78197 D7 1.29770 0.00000 0.00000 0.00000 0.00000 1.29771 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11431 -0.00000 0.00000 -0.00000 -0.00000 -3.11431 D14 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D15 -3.13314 0.00000 0.00000 0.00000 0.00000 -3.13314 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D18 3.11274 0.00000 0.00000 0.00000 0.00000 3.11275 D19 -0.03060 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33472 0.00000 0.00000 0.00000 0.00000 -0.33472 D22 -2.41183 0.00000 0.00000 0.00000 0.00000 -2.41182 D23 -1.32222 0.00000 0.00000 0.00000 0.00000 -1.32222 D24 2.84456 0.00000 0.00000 0.00000 0.00000 2.84457 D25 0.76746 0.00000 0.00000 0.00000 0.00000 0.76747 D26 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07976 -0.00000 0.00000 -0.00000 -0.00000 -3.07976 D28 -0.00887 -0.00000 0.00000 0.00000 0.00000 -0.00887 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14105 0.00000 0.00000 0.00000 0.00000 1.14106 D31 -0.97565 0.00000 0.00000 0.00000 0.00000 -0.97564 D32 -3.02483 0.00000 0.00000 0.00000 0.00000 -3.02482 D33 -3.05052 0.00000 0.00000 0.00000 0.00000 -3.05052 D34 1.11596 0.00000 0.00000 0.00000 0.00000 1.11597 D35 -0.93322 -0.00000 0.00000 0.00000 0.00000 -0.93321 D36 -0.96198 -0.00000 0.00000 0.00000 0.00000 -0.96198 D37 -3.07868 -0.00000 0.00000 0.00000 0.00000 -3.07868 D38 1.15532 -0.00000 0.00000 0.00000 0.00000 1.15533 D39 -0.04221 0.00000 0.00000 0.00000 0.00000 -0.04221 D40 -3.12979 0.00000 0.00000 0.00000 0.00000 -3.12978 D41 2.00226 0.00000 0.00000 0.00000 0.00000 2.00227 D42 -1.08531 0.00000 0.00000 0.00000 0.00000 -1.08530 D43 -2.18290 0.00000 0.00000 0.00000 0.00000 -2.18290 D44 1.01271 0.00000 0.00000 0.00000 0.00000 1.01272 D45 0.11137 -0.00000 0.00000 -0.00000 -0.00000 0.11136 D46 -3.02605 -0.00000 0.00000 -0.00000 -0.00000 -3.02605 D47 -1.93285 -0.00000 0.00000 -0.00001 -0.00001 -1.93285 D48 1.21292 -0.00000 0.00000 -0.00000 -0.00000 1.21292 D49 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25126 D50 -0.88615 0.00000 0.00000 -0.00000 -0.00000 -0.88615 D51 -3.11134 -0.00000 0.00000 -0.00000 -0.00000 -3.11134 D52 -0.02733 0.00000 0.00000 0.00000 0.00000 -0.02733 D53 -0.02161 -0.00000 0.00000 0.00000 0.00000 -0.02161 D54 3.06240 0.00000 0.00000 0.00000 0.00000 3.06240 D55 0.05318 -0.00000 0.00000 -0.00000 -0.00000 0.05317 D56 -3.12626 0.00000 0.00000 -0.00000 -0.00000 -3.12626 D57 -3.03538 -0.00000 0.00000 -0.00000 -0.00000 -3.03538 D58 0.06837 0.00000 0.00000 -0.00000 -0.00000 0.06837 D59 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D60 -0.05253 -0.00000 0.00000 0.00000 0.00000 -0.05253 D61 0.05289 -0.00000 0.00000 -0.00000 -0.00000 0.05289 D62 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08356 -0.00000 0.00000 -0.00000 -0.00000 0.08356 D65 0.08272 0.00000 0.00000 -0.00000 -0.00000 0.08272 D66 -3.00726 -0.00000 0.00000 -0.00000 -0.00000 -3.00726 D67 -0.03641 -0.00000 0.00000 -0.00000 -0.00000 -0.03641 D68 3.05106 0.00000 0.00000 0.00000 0.00000 3.05106 D69 3.06407 0.00000 0.00000 0.00000 0.00000 3.06408 D70 -0.03886 -0.00000 0.00000 0.00000 0.00000 -0.03886 D71 0.07775 -0.00000 0.00000 0.00000 0.00000 0.07775 D72 -3.12254 -0.00000 0.00000 0.00000 0.00000 -3.12254 D73 -3.06796 -0.00000 0.00000 -0.00000 -0.00000 -3.06797 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D75 0.00363 0.00000 0.00000 -0.00000 -0.00000 0.00363 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13062 0.00000 0.00000 -0.00000 -0.00000 -3.13062 D78 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D79 -3.08484 -0.00000 0.00000 -0.00005 -0.00005 -3.08489 D80 0.05707 -0.00000 0.00000 -0.00004 -0.00004 0.05702 D81 0.06727 -0.00000 0.00000 -0.00005 -0.00005 0.06722 D82 -3.07400 -0.00000 0.00000 -0.00005 -0.00005 -3.07405 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13434 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13603 -0.00000 0.00000 0.00000 0.00000 3.13603 D94 -0.00405 -0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.443185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190713 5.353975 7.722235 2 9 0 -0.344840 7.428885 1.437003 3 9 0 2.935647 10.161401 4.811751 4 8 0 2.706435 5.928536 5.037278 5 1 0 1.760068 5.737560 4.981320 6 7 0 5.192286 6.072861 1.649805 7 7 0 4.919161 8.139756 2.529915 8 7 0 4.746627 7.191554 3.478723 9 7 0 1.871504 7.726481 8.747228 10 7 0 -0.085544 9.146170 15.956818 11 6 0 5.184172 7.418284 1.455672 12 6 0 4.908910 5.969569 2.935891 13 6 0 4.399673 7.547562 4.832184 14 6 0 2.895054 7.320949 5.129586 15 6 0 2.003435 8.103093 4.110001 16 6 0 1.188625 7.401876 3.215192 17 6 0 0.434429 8.116892 2.296135 18 6 0 0.418359 9.513067 2.279761 19 6 0 1.252867 10.205006 3.142199 20 6 0 2.035748 9.495616 4.013878 21 6 0 2.541984 7.843264 6.467429 22 6 0 2.191951 7.121706 7.592050 23 6 0 1.765782 5.502067 9.344442 24 6 0 1.638478 6.848678 9.729068 25 6 0 1.271299 7.318830 11.073976 26 6 0 1.086734 6.426595 12.139235 27 6 0 0.737734 6.892173 13.397388 28 6 0 0.568720 8.267726 13.606862 29 6 0 0.753065 9.169400 12.548580 30 6 0 1.101456 8.693336 11.295384 31 6 0 0.208020 8.752048 14.902984 32 1 0 5.385339 7.880988 0.498710 33 1 0 4.813405 5.058909 3.509068 34 1 0 1.163541 6.319283 3.177798 35 1 0 -0.290706 10.011487 1.618464 36 1 0 2.551764 8.921101 6.593231 37 1 0 1.619225 4.619007 9.951803 38 1 0 1.217646 5.359144 11.999954 39 1 0 0.597011 6.197011 14.217598 40 1 0 0.622165 10.233272 12.713587 41 1 0 1.245231 9.382709 10.471155 42 1 0 4.654748 8.595596 4.973072 43 1 0 4.977082 6.932577 5.526586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087907 0.000000 3 F 5.668967 5.442165 0.000000 4 O 2.793758 4.952102 4.245061 0.000000 5 H 2.800930 4.455716 4.580514 0.967065 0.000000 6 N 6.811802 5.704722 5.639724 4.204196 4.794950 7 N 6.493473 5.423053 3.637053 4.009054 4.664740 8 N 5.283634 5.490718 3.725131 2.861239 3.645742 9 N 2.604092 7.644615 4.748601 4.206358 4.260316 10 N 9.347216 14.623314 11.591841 11.721120 11.639865 11 C 7.245135 5.529054 4.883014 4.602872 5.194182 12 C 5.538650 5.654923 4.998407 3.044406 3.762023 13 C 4.247790 5.835387 2.995988 2.351671 3.204038 14 C 3.329702 4.913628 2.858467 1.408159 1.953791 15 C 4.543232 3.621308 2.366032 2.466323 2.532622 16 C 5.050893 2.348233 3.635391 2.791859 2.493132 17 C 6.337256 1.348600 4.094439 4.179089 3.824757 18 C 7.075296 2.374137 3.628781 5.068339 4.832501 19 C 6.737121 3.628665 2.370876 4.898202 4.857746 20 C 5.561396 4.071714 1.374660 3.771104 3.890364 21 C 2.809714 5.814693 2.875760 2.395529 2.693307 22 C 1.772519 6.664403 4.186035 2.866218 2.986351 23 C 1.683464 8.408029 6.604790 4.429262 4.369476 24 C 2.562514 8.545674 6.069332 4.898988 4.877548 25 C 3.992511 9.772169 7.075714 6.358794 6.313459 26 C 4.677517 10.843973 8.429666 7.301320 7.222457 27 C 6.056778 12.021266 9.446260 8.642674 8.556196 28 C 6.763848 12.232894 9.302812 9.136706 9.067580 29 C 6.318063 11.300529 8.099769 8.410619 8.369887 30 C 5.010510 10.043819 6.896156 7.027373 7.002698 31 C 8.187865 13.542122 10.547948 10.561556 10.485009 32 H 8.292813 5.824066 5.459267 5.620249 6.150665 33 H 4.971554 6.042990 5.590919 2.744266 3.457016 34 H 4.758027 2.556716 4.535641 2.447627 1.986691 35 H 8.068821 2.589535 4.541905 6.110780 5.812136 36 H 3.758909 6.099485 2.204400 3.376442 3.655130 37 H 2.416144 9.179041 7.672759 5.200908 5.096734 38 H 4.387000 10.876633 8.813822 7.142798 7.049727 39 H 6.740945 12.874323 10.471654 9.423376 9.320548 40 H 7.154123 11.660233 8.233855 9.044371 9.016330 41 H 4.968017 9.378788 5.957577 6.602533 6.609875 42 H 4.912990 6.233849 2.330897 3.303521 4.067875 43 H 3.882874 6.730071 3.886354 2.530485 3.474846 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008463 6.936425 6.025747 0.000000 10 N 15.556071 14.364597 13.523063 7.604192 0.000000 11 C 1.359381 1.320890 2.082207 8.014708 15.525422 12 C 1.320980 2.207857 1.346941 6.788536 14.303143 13 C 3.595903 2.433311 1.441865 4.663821 12.100834 14 C 4.352457 3.394958 2.484032 3.781461 11.377361 15 C 4.510341 3.316545 2.958803 4.654366 12.074722 16 C 4.499558 3.864061 3.573942 5.583469 12.923432 17 C 5.218525 4.490879 4.566159 6.620741 13.709269 18 C 5.917959 4.712301 5.055772 6.865250 13.691253 19 C 5.900923 4.252277 4.626067 6.159720 12.927758 20 C 5.221860 3.514907 3.597771 5.055831 12.134900 21 C 5.776498 4.609001 3.770615 2.379216 9.932269 22 C 6.738870 5.839461 4.842593 1.342713 8.902516 23 C 8.442404 7.958578 6.793118 2.305614 7.773700 24 C 8.860358 8.016081 6.988917 1.337479 6.858250 25 C 10.283073 9.326403 8.353561 2.437249 5.387238 26 C 11.269819 10.486249 9.433156 3.716352 4.831590 27 C 12.590474 11.710797 10.702372 4.858548 3.508414 28 C 13.006383 11.901321 11.008735 5.060260 2.592686 29 C 12.168753 10.899091 10.105579 4.217013 3.509969 30 C 10.799953 9.576782 8.754588 2.832116 4.831458 31 C 14.410681 13.253776 12.391442 6.458506 1.162788 32 H 2.152118 2.100019 3.124700 8.967105 16.446408 33 H 2.151397 3.234430 2.133906 6.573359 13.987561 34 H 4.315817 4.223572 3.699989 5.787917 13.147428 35 H 6.751071 5.610421 6.065253 7.792027 14.365906 36 H 6.286676 4.767138 4.184366 2.555303 9.730509 37 H 9.154433 8.852664 7.635405 3.342311 7.711137 38 H 11.110030 10.541094 9.403341 4.075788 5.629977 39 H 13.382130 12.611786 11.555599 5.821387 3.491175 40 H 12.672897 11.249629 10.561531 4.855600 3.493020 41 H 10.215212 8.837759 8.121271 2.471281 5.649726 42 H 4.206809 2.499343 2.052523 4.769283 11.975649 43 H 3.976790 3.231202 2.076998 4.543945 11.803386 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468859 2.518990 0.000000 14 C 4.329801 3.270190 1.550380 0.000000 15 C 4.198989 3.791073 2.563614 1.564061 0.000000 16 C 4.365842 3.996252 3.598155 2.565806 1.398679 17 C 4.873857 5.004124 4.741185 3.836228 2.398349 18 C 5.270694 5.757771 5.121419 4.365880 2.801834 19 C 5.105424 5.598941 4.452016 3.868368 2.432701 20 C 4.557663 4.674411 3.170596 2.590828 1.396211 21 C 5.681502 4.645948 2.492483 1.478951 2.432080 22 C 6.833482 5.512631 3.559810 2.568614 3.622613 23 C 8.808517 7.153135 5.610873 4.727430 5.849888 24 C 9.019173 7.590508 5.664990 4.791373 5.768940 25 C 10.384230 9.015606 6.985629 6.162172 7.046137 26 C 11.485249 9.975943 8.100933 7.294180 8.253459 27 C 12.753517 11.300125 9.338204 8.555374 9.451132 28 C 13.025949 11.746846 9.601552 8.841517 9.606034 29 C 12.072851 10.950515 8.687398 7.940174 8.597097 30 C 10.729131 9.581061 7.346018 6.566392 7.265789 31 C 14.400390 13.154919 10.974596 10.236577 10.960527 32 H 1.081822 3.133745 4.456648 5.287738 4.952577 33 H 3.149691 1.080257 2.848719 3.379789 4.186179 34 H 4.509878 3.769431 3.836432 2.794809 2.180918 35 H 6.060156 6.716302 6.196658 5.451242 3.887519 36 H 5.965111 5.257739 2.898735 2.195585 2.671374 37 H 9.629592 7.865689 6.520569 5.672919 6.812718 38 H 11.452305 9.805881 8.141953 7.339233 8.390357 39 H 13.616178 12.079781 10.216174 9.441197 10.381459 40 H 12.469030 11.496029 9.143255 8.435918 8.970355 41 H 10.032605 9.047225 6.716864 5.958618 6.532731 42 H 3.746792 3.333275 1.087790 2.178472 2.831414 43 H 4.105013 2.764730 1.092612 2.154827 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550134 4.681491 4.983432 4.277476 3.001076 22 C 4.499116 5.667980 6.089717 5.494523 4.296878 23 C 6.442833 7.634687 8.234888 7.800547 6.666050 24 C 6.552784 7.635876 8.004989 7.402735 6.310904 25 C 7.859658 8.853686 9.103868 8.440583 7.427501 26 C 8.977756 10.008457 10.352886 9.759643 8.737330 27 C 10.204912 11.172724 11.426842 10.789306 9.824104 28 C 10.446089 11.312530 11.396346 10.664440 9.781883 29 C 9.509259 10.311253 10.280019 9.476407 8.636715 30 C 8.183213 9.042329 9.078549 8.293522 7.384910 31 C 11.806314 12.624870 12.647892 11.896170 11.066442 32 H 5.022074 5.272371 5.523288 5.428298 5.116951 33 H 4.326070 5.477033 6.377079 6.268519 5.258762 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946815 4.857458 4.848492 3.904506 2.692472 37 H 7.301487 8.499894 9.179005 8.815232 7.695048 38 H 9.019183 10.118435 10.600760 10.096705 9.030898 39 H 11.083982 12.076161 12.391130 11.796551 10.819735 40 H 9.927598 10.631915 10.460639 9.592187 8.844620 41 H 7.521696 8.312079 8.234055 7.374946 6.506466 42 H 4.065602 5.020581 5.103202 4.185103 2.930742 43 H 4.462644 5.698606 6.163015 5.501261 4.184364 21 22 23 24 25 21 C 0.000000 22 C 1.381283 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556644 1.471272 0.000000 26 C 6.024457 4.730917 3.021047 2.508282 1.401757 27 C 7.223865 5.989106 4.406319 3.777539 2.421770 28 C 7.419261 6.334525 5.220158 4.265602 2.794553 29 C 6.476054 5.552535 4.974076 3.757574 2.422320 30 C 5.109491 4.168199 3.798908 2.478811 1.402546 31 C 8.799538 7.748791 6.624681 5.695475 4.224450 32 H 6.611482 7.815990 9.849235 10.015196 11.361232 33 H 4.654448 5.272370 6.598180 7.209149 8.653415 34 H 3.878698 4.602948 6.249643 6.589763 7.959921 35 H 6.019782 7.085064 9.179038 8.916670 9.954746 36 H 1.085198 2.089241 4.458332 3.868140 4.927874 37 H 4.836133 3.487112 1.081740 2.240851 2.944379 38 H 6.207541 4.846186 2.715258 2.748224 2.168106 39 H 8.158320 6.877266 5.059310 4.653624 3.405216 40 H 6.957897 6.194854 5.919738 4.625551 3.406416 41 H 4.481214 3.781225 4.074289 2.669579 2.150272 42 H 2.694972 3.885455 6.084810 5.896534 7.092171 43 H 2.764821 3.472587 5.189877 5.367883 6.682481 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793184 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429897 2.452443 3.717049 32 H 12.493801 13.746050 13.970434 12.973718 11.643871 33 H 9.499390 10.851305 11.413995 10.728247 9.360253 34 H 8.962409 10.244489 10.626176 9.803226 8.457848 35 H 11.199794 12.228281 12.144998 11.012084 9.865010 36 H 6.255160 7.328288 7.317812 6.226006 4.926004 37 H 2.887175 4.220944 5.270309 5.310326 4.321279 38 H 1.084430 2.129158 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876265 40 H 3.877692 3.412314 2.159669 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293924 9.445303 9.557481 8.540534 7.253073 43 H 7.688820 8.939979 9.300921 8.494357 7.169364 31 32 33 34 35 31 C 0.000000 32 H 15.331226 0.000000 33 H 12.832388 4.165752 0.000000 34 H 12.012967 5.238322 3.875537 0.000000 35 H 13.353404 6.165254 7.358964 4.263651 0.000000 36 H 8.635607 6.801042 5.435403 4.512407 5.832399 37 H 6.602100 10.685743 7.204522 6.998981 10.107977 38 H 4.578070 12.490316 9.225767 8.874415 11.475834 39 H 2.673814 14.627773 11.564855 11.055003 13.193802 40 H 2.675631 13.320071 11.360620 10.322000 11.134822 41 H 4.595068 10.901620 8.938555 7.911025 9.006919 42 H 10.881224 4.589590 3.831009 4.537966 6.141306 43 H 10.675733 5.132805 2.758224 4.520623 7.245873 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610603 2.214496 0.000000 39 H 8.329027 4.661762 2.450541 0.000000 40 H 6.550107 6.335736 4.961955 4.307445 0.000000 41 H 4.118058 4.806501 4.304307 4.960311 2.477937 42 H 2.674586 7.058004 8.465540 10.376883 8.880275 43 H 3.312722 6.017504 7.649415 9.760111 9.028448 41 42 43 41 H 0.000000 42 H 6.517152 0.000000 43 H 6.661728 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148964 0.0583596 0.0551967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5963707098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3401 2698. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2524 1381. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000368 -0.000000031 0.000000028 2 9 -0.000001351 0.000000799 0.000000620 3 9 0.000000152 -0.000000088 -0.000000075 4 8 -0.000000817 -0.000000026 -0.000000184 5 1 -0.000000942 0.000000169 -0.000000008 6 7 -0.000001673 -0.000000491 -0.000000873 7 7 -0.000000830 -0.000000665 -0.000000703 8 7 -0.000001013 -0.000000537 -0.000000523 9 7 0.000000504 -0.000000020 0.000000005 10 7 0.000002569 0.000000215 0.000000582 11 6 -0.000001344 -0.000000405 -0.000000859 12 6 -0.000001297 -0.000000460 -0.000000670 13 6 -0.000000634 -0.000000487 -0.000000548 14 6 -0.000000494 -0.000000085 -0.000000030 15 6 -0.000000509 0.000000087 0.000000056 16 6 -0.000000903 0.000000421 0.000000231 17 6 -0.000001076 0.000000625 0.000000346 18 6 -0.000000629 0.000000410 0.000000483 19 6 -0.000000326 0.000000464 0.000000287 20 6 -0.000000302 0.000000054 0.000000163 21 6 -0.000000026 -0.000000187 -0.000000215 22 6 0.000000066 0.000000024 0.000000062 23 6 0.000000145 0.000000051 -0.000000060 24 6 0.000000440 -0.000000007 0.000000221 25 6 0.000000970 0.000000098 0.000000196 26 6 0.000001028 0.000000096 0.000000109 27 6 0.000001405 0.000000207 0.000000383 28 6 0.000001799 0.000000090 0.000000375 29 6 0.000001724 0.000000151 0.000000430 30 6 0.000001349 -0.000000003 0.000000244 31 6 0.000002213 0.000000210 0.000000589 32 1 -0.000001487 -0.000000552 -0.000000810 33 1 -0.000001445 -0.000000502 -0.000000684 34 1 -0.000001245 0.000000353 0.000000219 35 1 -0.000000749 0.000000749 0.000000674 36 1 0.000000237 -0.000000054 -0.000000055 37 1 0.000000033 0.000000006 0.000000031 38 1 0.000000719 0.000000029 0.000000150 39 1 0.000001452 0.000000123 0.000000341 40 1 0.000002031 0.000000164 0.000000474 41 1 0.000001284 0.000000103 0.000000271 42 1 -0.000000217 -0.000000502 -0.000000596 43 1 -0.000000445 -0.000000595 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000035 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= 2.27D-11 DEPred=-4.44D-12 R=-5.12D+00 Trust test=-5.12D+00 RLast= 9.54D-05 DXMaxT set to 6.76D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00315 0.00498 0.00642 0.01065 Eigenvalues --- 0.01157 0.01459 0.01516 0.01704 0.01787 Eigenvalues --- 0.01801 0.01844 0.01862 0.02027 0.02064 Eigenvalues --- 0.02065 0.02127 0.02132 0.02148 0.02165 Eigenvalues --- 0.02170 0.02172 0.02200 0.02207 0.02228 Eigenvalues --- 0.02291 0.02335 0.02397 0.02471 0.02495 Eigenvalues --- 0.02521 0.03853 0.04552 0.04850 0.04956 Eigenvalues --- 0.05504 0.06235 0.06655 0.07110 0.07330 Eigenvalues --- 0.07691 0.08455 0.09414 0.11433 0.12753 Eigenvalues --- 0.14818 0.15624 0.15868 0.15938 0.15961 Eigenvalues --- 0.15997 0.16006 0.16011 0.16019 0.16109 Eigenvalues --- 0.16204 0.16335 0.18714 0.20912 0.22034 Eigenvalues --- 0.22462 0.22993 0.23320 0.23541 0.23710 Eigenvalues --- 0.23857 0.23984 0.24242 0.24721 0.24996 Eigenvalues --- 0.25119 0.25227 0.25348 0.25799 0.26139 Eigenvalues --- 0.27419 0.28213 0.32112 0.33074 0.34302 Eigenvalues --- 0.34487 0.34671 0.34972 0.35222 0.35322 Eigenvalues --- 0.35358 0.35382 0.35447 0.35535 0.35784 Eigenvalues --- 0.35847 0.35927 0.36302 0.36578 0.39592 Eigenvalues --- 0.40020 0.40654 0.41208 0.41774 0.42375 Eigenvalues --- 0.42974 0.43433 0.44722 0.45554 0.45658 Eigenvalues --- 0.46498 0.46624 0.46753 0.47112 0.48668 Eigenvalues --- 0.49060 0.51017 0.51358 0.51755 0.52180 Eigenvalues --- 0.53706 0.53953 0.54229 0.55655 0.57027 Eigenvalues --- 0.59877 0.66074 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.92263984D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20668651D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 0.00000 0.00000 0.00000 0.00000 3.34958 R2 3.18129 -0.00000 0.00000 -0.00000 -0.00000 3.18129 R3 2.54848 -0.00000 0.00000 0.00000 0.00000 2.54848 R4 2.59773 0.00000 0.00000 0.00000 0.00000 2.59773 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66103 -0.00000 0.00000 -0.00000 -0.00000 2.66103 R7 2.56886 -0.00000 0.00000 -0.00000 -0.00000 2.56886 R8 2.49629 0.00000 0.00000 0.00000 0.00000 2.49629 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49612 -0.00000 0.00000 0.00000 0.00000 2.49612 R11 2.54535 -0.00000 0.00000 -0.00000 -0.00000 2.54535 R12 2.72473 0.00000 0.00000 -0.00000 -0.00000 2.72473 R13 2.53736 -0.00000 0.00000 0.00000 0.00000 2.53736 R14 2.52747 0.00000 0.00000 -0.00000 -0.00000 2.52747 R15 2.19735 -0.00000 0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R19 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R20 2.06474 0.00000 0.00000 0.00000 0.00000 2.06474 R21 2.95565 0.00000 0.00000 0.00000 0.00000 2.95565 R22 2.79481 -0.00000 0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.63874 -0.00000 0.00000 -0.00000 -0.00000 2.63874 R28 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R29 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R30 2.58828 0.00000 0.00000 0.00000 0.00000 2.58828 R31 2.61025 0.00000 0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65740 -0.00000 0.00000 -0.00000 -0.00000 2.65740 R34 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04419 R35 2.78030 -0.00000 0.00000 -0.00000 -0.00000 2.78030 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R39 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R40 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61747 0.00000 0.00000 0.00000 0.00000 2.61747 R45 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90725 -0.00000 0.00000 0.00000 0.00000 1.90725 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78565 0.00000 0.00000 0.00000 0.00000 1.78565 A5 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A6 2.11312 0.00000 0.00000 0.00000 0.00000 2.11312 A7 2.25402 0.00000 0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 0.00000 -0.00000 -0.00000 1.95793 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12128 0.00000 0.00000 0.00000 0.00000 2.12128 A12 1.92546 0.00000 0.00000 0.00000 0.00000 1.92546 A13 2.21612 0.00000 0.00000 0.00000 0.00000 2.21612 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A16 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 -0.00000 0.00000 -0.00000 -0.00000 1.90756 A18 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 -0.00000 0.00000 0.00000 0.00000 1.88461 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.83584 -0.00000 0.00000 0.00000 0.00000 1.83584 A22 1.95561 -0.00000 0.00000 -0.00000 -0.00000 1.95561 A23 1.95685 0.00000 0.00000 -0.00000 -0.00000 1.95685 A24 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A25 1.93220 0.00000 0.00000 -0.00000 -0.00000 1.93220 A26 1.85145 -0.00000 0.00000 0.00000 0.00000 1.85146 A27 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A28 2.12991 -0.00000 0.00000 0.00000 0.00000 2.12991 A29 2.05947 -0.00000 0.00000 0.00000 0.00000 2.05947 A30 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A31 2.13705 -0.00000 0.00000 -0.00000 -0.00000 2.13705 A32 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A33 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 A37 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 A38 2.14254 -0.00000 0.00000 0.00000 0.00000 2.14254 A39 2.07356 -0.00000 0.00000 -0.00000 -0.00000 2.07356 A40 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 A41 2.08601 0.00000 0.00000 -0.00000 -0.00000 2.08601 A42 2.14975 -0.00000 0.00000 0.00000 0.00000 2.14975 A43 2.23003 0.00000 0.00000 -0.00000 -0.00000 2.23003 A44 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 A45 2.01168 -0.00000 0.00000 0.00000 0.00000 2.01168 A46 1.96692 -0.00000 0.00000 0.00000 0.00000 1.96692 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 A49 1.95051 0.00000 0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 -0.00000 0.00000 0.00000 0.00000 2.09835 A51 2.23430 0.00000 0.00000 -0.00000 -0.00000 2.23430 A52 1.99536 -0.00000 0.00000 0.00000 0.00000 1.99536 A53 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A54 2.18783 0.00000 0.00000 -0.00000 -0.00000 2.18783 A55 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A56 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A57 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A58 2.10496 -0.00000 0.00000 -0.00000 -0.00000 2.10496 A59 2.10953 -0.00000 0.00000 -0.00000 -0.00000 2.10953 A60 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A61 2.08935 0.00000 0.00000 -0.00000 -0.00000 2.08935 A62 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A63 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A64 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A65 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09368 0.00000 0.00000 -0.00000 -0.00000 2.09368 A67 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A71 2.07957 -0.00000 0.00000 0.00000 0.00000 2.07957 A72 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A73 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D2 3.08074 -0.00000 0.00000 -0.00000 -0.00000 3.08074 D3 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D4 3.13663 0.00000 0.00000 -0.00001 -0.00001 3.13662 D5 -2.88436 0.00000 0.00000 0.00000 0.00000 -2.88436 D6 -0.78197 0.00000 0.00000 -0.00000 -0.00000 -0.78197 D7 1.29771 0.00000 0.00000 0.00000 0.00000 1.29771 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11431 0.00000 0.00000 -0.00000 -0.00000 -3.11431 D14 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D15 -3.13314 -0.00000 0.00000 -0.00000 -0.00000 -3.13314 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13789 -0.00000 0.00000 -0.00000 -0.00000 -3.13789 D18 3.11275 -0.00000 0.00000 0.00000 0.00000 3.11275 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33472 0.00000 0.00000 0.00000 0.00000 -0.33472 D22 -2.41182 0.00000 0.00000 0.00000 0.00000 -2.41182 D23 -1.32222 0.00000 0.00000 0.00000 0.00000 -1.32222 D24 2.84457 -0.00000 0.00000 0.00000 0.00000 2.84457 D25 0.76747 0.00000 0.00000 0.00000 0.00000 0.76747 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07976 0.00000 0.00000 0.00000 0.00000 -3.07976 D28 -0.00887 0.00000 0.00000 -0.00000 -0.00000 -0.00888 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14106 -0.00000 0.00000 -0.00000 -0.00000 1.14105 D31 -0.97564 0.00000 0.00000 -0.00000 -0.00000 -0.97565 D32 -3.02482 0.00000 0.00000 -0.00000 -0.00000 -3.02483 D33 -3.05052 -0.00000 0.00000 -0.00000 -0.00000 -3.05052 D34 1.11597 0.00000 0.00000 -0.00000 -0.00000 1.11596 D35 -0.93321 0.00000 0.00000 -0.00000 -0.00000 -0.93322 D36 -0.96198 -0.00000 0.00000 -0.00000 -0.00000 -0.96198 D37 -3.07868 -0.00000 0.00000 -0.00000 -0.00000 -3.07868 D38 1.15533 -0.00000 0.00000 -0.00000 -0.00000 1.15532 D39 -0.04221 0.00000 0.00000 -0.00000 -0.00000 -0.04221 D40 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00227 -0.00000 0.00000 -0.00000 -0.00000 2.00226 D42 -1.08530 -0.00000 0.00000 -0.00000 -0.00000 -1.08531 D43 -2.18290 -0.00000 0.00000 -0.00000 -0.00000 -2.18290 D44 1.01272 -0.00000 0.00000 -0.00000 -0.00000 1.01271 D45 0.11136 0.00000 0.00000 0.00001 0.00001 0.11137 D46 -3.02605 0.00000 0.00000 0.00000 0.00000 -3.02605 D47 -1.93285 0.00000 0.00000 0.00001 0.00001 -1.93284 D48 1.21292 0.00000 0.00000 0.00000 0.00000 1.21293 D49 2.25126 0.00000 0.00000 0.00001 0.00001 2.25127 D50 -0.88615 0.00000 0.00000 0.00000 0.00000 -0.88615 D51 -3.11134 0.00000 0.00000 0.00000 0.00000 -3.11134 D52 -0.02733 0.00000 0.00000 0.00000 0.00000 -0.02732 D53 -0.02161 0.00000 0.00000 0.00000 0.00000 -0.02161 D54 3.06240 0.00000 0.00000 0.00000 0.00000 3.06240 D55 0.05317 0.00000 0.00000 -0.00000 -0.00000 0.05317 D56 -3.12626 -0.00000 0.00000 -0.00000 -0.00000 -3.12626 D57 -3.03538 0.00000 0.00000 -0.00000 -0.00000 -3.03538 D58 0.06837 -0.00000 0.00000 -0.00000 -0.00000 0.06837 D59 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D60 -0.05253 -0.00000 0.00000 0.00000 0.00000 -0.05253 D61 0.05289 -0.00000 0.00000 0.00000 0.00000 0.05289 D62 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08356 0.00000 0.00000 -0.00000 -0.00000 0.08356 D65 0.08272 -0.00000 0.00000 -0.00000 -0.00000 0.08272 D66 -3.00726 0.00000 0.00000 -0.00000 -0.00000 -3.00726 D67 -0.03641 0.00000 0.00000 0.00000 0.00000 -0.03641 D68 3.05106 -0.00000 0.00000 0.00000 0.00000 3.05106 D69 3.06408 -0.00000 0.00000 -0.00000 -0.00000 3.06408 D70 -0.03886 0.00000 0.00000 0.00000 0.00000 -0.03886 D71 0.07775 0.00000 0.00000 -0.00001 -0.00001 0.07774 D72 -3.12254 0.00000 0.00000 -0.00001 -0.00001 -3.12254 D73 -3.06797 0.00000 0.00000 -0.00000 -0.00000 -3.06797 D74 0.01494 0.00000 0.00000 -0.00000 -0.00000 0.01493 D75 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13062 0.00000 0.00000 0.00001 0.00001 -3.13061 D78 0.00101 0.00000 0.00000 0.00001 0.00001 0.00101 D79 -3.08489 0.00000 0.00000 0.00007 0.00007 -3.08482 D80 0.05702 0.00000 0.00000 0.00007 0.00007 0.05709 D81 0.06722 0.00000 0.00000 0.00008 0.00008 0.06730 D82 -3.07405 0.00000 0.00000 0.00007 0.00007 -3.07398 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13434 0.00000 0.00000 0.00001 0.00001 -3.13433 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13603 0.00000 0.00000 -0.00001 -0.00001 3.13603 D94 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D102 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.552000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190683 5.353977 7.722229 2 9 0 -0.344822 7.428919 1.436974 3 9 0 2.935656 10.161403 4.811757 4 8 0 2.706409 5.928540 5.037274 5 1 0 1.760040 5.737571 4.981310 6 7 0 5.192285 6.072837 1.649820 7 7 0 4.919173 8.139736 2.529925 8 7 0 4.746623 7.191538 3.478733 9 7 0 1.871493 7.726485 8.747228 10 7 0 -0.085521 9.146158 15.956831 11 6 0 5.184185 7.418260 1.455685 12 6 0 4.908898 5.969550 2.935904 13 6 0 4.399662 7.547550 4.832191 14 6 0 2.895040 7.320951 5.129585 15 6 0 2.003435 8.103103 4.109993 16 6 0 1.188627 7.401895 3.215176 17 6 0 0.434445 8.116918 2.296114 18 6 0 0.418386 9.513093 2.279741 19 6 0 1.252892 10.205024 3.142189 20 6 0 2.035759 9.495626 4.013874 21 6 0 2.541969 7.843267 6.467427 22 6 0 2.191932 7.121709 7.592047 23 6 0 1.765760 5.502070 9.344438 24 6 0 1.638467 6.848681 9.729067 25 6 0 1.271297 7.318830 11.073978 26 6 0 1.086816 6.426600 12.139254 27 6 0 0.737823 6.892174 13.397410 28 6 0 0.568731 8.267720 13.606869 29 6 0 0.752992 9.169391 12.548570 30 6 0 1.101378 8.693330 11.295371 31 6 0 0.208038 8.752038 14.902995 32 1 0 5.385364 7.880961 0.498724 33 1 0 4.813380 5.058892 3.509082 34 1 0 1.163535 6.319301 3.177780 35 1 0 -0.290667 10.011519 1.618438 36 1 0 2.551755 8.921104 6.593230 37 1 0 1.619193 4.619011 9.951798 38 1 0 1.217795 5.359155 11.999985 39 1 0 0.597166 6.197016 14.217634 40 1 0 0.622032 10.233257 12.713565 41 1 0 1.245088 9.382699 10.471128 42 1 0 4.654745 8.595583 4.973078 43 1 0 4.977062 6.932562 5.526598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087919 0.000000 3 F 5.668966 5.442166 0.000000 4 O 2.793757 4.952102 4.245061 0.000000 5 H 2.800934 4.455718 4.580514 0.967065 0.000000 6 N 6.811793 5.704719 5.639734 4.204194 4.794949 7 N 6.493468 5.423048 3.637064 4.009053 4.664740 8 N 5.283627 5.490714 3.725138 2.861238 3.645741 9 N 2.604092 7.644632 4.748600 4.206358 4.260320 10 N 9.347213 14.623350 11.591846 11.721120 11.639871 11 C 7.245129 5.529050 4.883025 4.602871 5.194181 12 C 5.538640 5.654920 4.998414 3.044404 3.762021 13 C 4.247784 5.835384 2.995991 2.351672 3.204039 14 C 3.329701 4.913628 2.858467 1.408159 1.953791 15 C 4.543237 3.621308 2.366032 2.466323 2.532622 16 C 5.050902 2.348233 3.635391 2.791859 2.493134 17 C 6.337266 1.348600 4.094439 4.179088 3.824758 18 C 7.075305 2.374137 3.628781 5.068338 4.832501 19 C 6.737127 3.628665 2.370877 4.898202 4.857747 20 C 5.561399 4.071714 1.374660 3.771104 3.890364 21 C 2.809714 5.814697 2.875759 2.395528 2.693308 22 C 1.772519 6.664414 4.186034 2.866217 2.986354 23 C 1.683464 8.408049 6.604789 4.429261 4.369482 24 C 2.562514 8.545696 6.069330 4.898988 4.877554 25 C 3.992510 9.772195 7.075714 6.358793 6.313466 26 C 4.677515 10.844032 8.429661 7.301319 7.222475 27 C 6.056776 12.021325 9.446257 8.642673 8.556213 28 C 6.763846 12.232927 9.302815 9.136705 9.067587 29 C 6.318061 11.300531 8.099777 8.410619 8.369883 30 C 5.010509 10.043815 6.896163 7.027372 7.002692 31 C 8.187863 13.542157 10.547952 10.561555 10.485015 32 H 8.292808 5.824061 5.459280 5.620248 6.150664 33 H 4.971541 6.042988 5.590924 2.744264 3.457014 34 H 4.758035 2.556716 4.535641 2.447626 1.986693 35 H 8.068832 2.589534 4.541906 6.110780 5.812137 36 H 3.758910 6.099488 2.204398 3.376441 3.655130 37 H 2.416144 9.179061 7.672758 5.200908 5.096740 38 H 4.386996 10.876714 8.813811 7.142795 7.049754 39 H 6.740942 12.874401 10.471649 9.423375 9.320571 40 H 7.154122 11.660215 8.233869 9.044372 9.016319 41 H 4.968017 9.378753 5.957590 6.602533 6.609858 42 H 4.912987 6.233844 2.330898 3.303521 4.067875 43 H 3.882864 6.730070 3.886354 2.530487 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008459 6.936424 6.025742 0.000000 10 N 15.556063 14.364597 13.523057 7.604193 0.000000 11 C 1.359381 1.320890 2.082208 8.014707 15.525420 12 C 1.320980 2.207856 1.346941 6.788529 14.303132 13 C 3.595903 2.433311 1.441865 4.663815 12.100827 14 C 4.352457 3.394960 2.484032 3.781461 11.377363 15 C 4.510343 3.316547 2.958803 4.654373 12.074736 16 C 4.499557 3.864059 3.573940 5.583481 12.923454 17 C 5.218525 4.490876 4.566157 6.620756 13.709299 18 C 5.917961 4.712301 5.055772 6.865265 13.691287 19 C 5.900928 4.252282 4.626070 6.159731 12.927784 20 C 5.221867 3.514914 3.597774 5.055837 12.134916 21 C 5.776498 4.609003 3.770615 2.379216 9.932271 22 C 6.738865 5.839460 4.842589 1.342713 8.902516 23 C 8.442393 7.958572 6.793109 2.305615 7.773696 24 C 8.860349 8.016077 6.988909 1.337479 6.858249 25 C 10.283064 9.326399 8.353552 2.437249 5.387238 26 C 11.269794 10.486228 9.433129 3.716350 4.831590 27 C 12.590450 11.710779 10.702348 4.858547 3.508414 28 C 13.006375 11.901320 11.008727 5.060261 2.592686 29 C 12.168760 10.899105 10.105589 4.217016 3.509969 30 C 10.799961 9.576798 8.754599 2.832119 4.831458 31 C 14.410673 13.253775 12.391435 6.458507 1.162788 32 H 2.152118 2.100019 3.124700 8.967105 16.446409 33 H 2.151397 3.234430 2.133906 6.573349 13.987545 34 H 4.315812 4.223567 3.699985 5.787928 13.147448 35 H 6.751072 5.610421 6.065252 7.792044 14.365947 36 H 6.286679 4.767143 4.184368 2.555303 9.730513 37 H 9.154422 8.852659 7.635396 3.342310 7.711130 38 H 11.109988 10.541056 9.403297 4.075783 5.629978 39 H 13.382096 12.611758 11.555564 5.821386 3.491175 40 H 12.672915 11.249656 10.561554 4.855604 3.493020 41 H 10.215235 8.837791 8.121300 2.471287 5.649726 42 H 4.206809 2.499343 2.052523 4.769279 11.975645 43 H 3.976790 3.231202 2.076998 4.543933 11.803368 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329803 3.270190 1.550380 0.000000 15 C 4.198992 3.791075 2.563613 1.564061 0.000000 16 C 4.365840 3.996251 3.598152 2.565805 1.398679 17 C 4.873856 5.004123 4.741183 3.836228 2.398349 18 C 5.270695 5.757772 5.121417 4.365880 2.801834 19 C 5.105430 5.598944 4.452015 3.868368 2.432701 20 C 4.557671 4.674415 3.170597 2.590828 1.396211 21 C 5.681504 4.645946 2.492482 1.478951 2.432083 22 C 6.833480 5.512625 3.559805 2.568614 3.622618 23 C 8.808509 7.153122 5.610865 4.727429 5.849895 24 C 9.019168 7.590497 5.664981 4.791372 5.768948 25 C 10.384226 9.015595 6.985620 6.162171 7.046147 26 C 11.485228 9.975913 8.100904 7.294176 8.253476 27 C 12.753498 11.300098 9.338178 8.555371 9.451150 28 C 13.025946 11.746835 9.601544 8.841518 9.606046 29 C 12.072863 10.950520 8.687409 7.940179 8.597101 30 C 10.729144 9.581068 7.346032 6.566397 7.265791 31 C 14.400387 13.154908 10.974589 10.236579 10.960541 32 H 1.081822 3.133745 4.456648 5.287740 4.952581 33 H 3.149691 1.080257 2.848719 3.379788 4.186180 34 H 4.509873 3.769426 3.836430 2.794808 2.180918 35 H 6.060156 6.716302 6.196656 5.451242 3.887519 36 H 5.965115 5.257740 2.898736 2.195585 2.671375 37 H 9.629585 7.865677 6.520562 5.672919 6.812725 38 H 11.452268 9.805835 8.141906 7.339223 8.390379 39 H 13.616150 12.079744 10.216137 9.441192 10.381482 40 H 12.469054 11.496046 9.143280 8.435926 8.970355 41 H 10.032633 9.047247 6.716898 5.958627 6.532724 42 H 3.746792 3.333275 1.087790 2.178472 2.831412 43 H 4.105013 2.764730 1.092612 2.154827 3.495624 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550138 4.681495 4.983436 4.277479 3.001077 22 C 4.499124 5.667990 6.089726 5.494530 4.296882 23 C 6.442846 7.634704 8.234904 7.800558 6.666056 24 C 6.552799 7.635895 8.005007 7.402748 6.310911 25 C 7.859676 8.853709 9.103891 8.440600 7.427511 26 C 8.977791 10.008505 10.352933 9.759675 8.737346 27 C 10.204947 11.172772 11.426890 10.789339 9.824121 28 C 10.446109 11.312557 11.396375 10.664462 9.781896 29 C 9.509262 10.311257 10.280026 9.476415 8.636722 30 C 8.183212 9.042327 9.078550 8.293525 7.384914 31 C 11.806335 12.624900 12.647924 11.896195 11.066456 32 H 5.022073 5.272370 5.523291 5.428306 5.116960 33 H 4.326069 5.477032 6.377080 6.268521 5.258764 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946817 4.857461 4.848495 3.904509 2.692473 37 H 7.301500 8.499911 9.179021 8.815242 7.695053 38 H 9.019230 10.118499 10.600821 10.096744 9.030916 39 H 11.084027 12.076223 12.391191 11.796593 10.819756 40 H 9.927590 10.631903 10.460630 9.592185 8.844623 41 H 7.521676 8.312052 8.234030 7.374932 6.506462 42 H 4.065598 5.020577 5.103197 4.185101 2.930741 43 H 4.462643 5.698605 6.163014 5.501260 4.184363 21 22 23 24 25 21 C 0.000000 22 C 1.381282 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556643 1.471272 0.000000 26 C 6.024453 4.730914 3.021045 2.508281 1.401757 27 C 7.223863 5.989104 4.406317 3.777538 2.421770 28 C 7.419263 6.334525 5.220155 4.265601 2.794553 29 C 6.476059 5.552538 4.974073 3.757574 2.422320 30 C 5.109496 4.168202 3.798905 2.478811 1.402546 31 C 8.799540 7.748792 6.624677 5.695475 4.224450 32 H 6.611485 7.815990 9.849229 10.015192 11.361230 33 H 4.654444 5.272362 6.598164 7.209135 8.653399 34 H 3.878702 4.602956 6.249656 6.589777 7.959938 35 H 6.019787 7.085076 9.179057 8.916692 9.954774 36 H 1.085198 2.089241 4.458332 3.868139 4.927875 37 H 4.836133 3.487113 1.081740 2.240850 2.944375 38 H 6.207532 4.846181 2.715258 2.748222 2.168106 39 H 8.158316 6.877263 5.059309 4.653624 3.405216 40 H 6.957906 6.194858 5.919735 4.625551 3.406416 41 H 4.481225 3.781230 4.074286 2.669579 2.150272 42 H 2.694973 3.885453 6.084804 5.896527 7.092164 43 H 2.764818 3.472579 5.189862 5.367867 6.682464 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493783 13.746034 13.970433 12.973732 11.643885 33 H 9.499356 10.851273 11.413979 10.728247 9.360256 34 H 8.962444 10.244523 10.626195 9.803227 8.457845 35 H 11.199851 12.228339 12.145034 11.012092 9.865011 36 H 6.255156 7.328286 7.317815 6.226015 4.926013 37 H 2.887173 4.220940 5.270303 5.310319 4.321272 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876266 40 H 3.877692 3.412314 2.159669 1.084521 2.147655 41 H 3.397973 3.875972 3.396102 2.145559 1.084094 42 H 8.293894 9.445277 9.557476 8.540551 7.253093 43 H 7.688773 8.939937 9.300904 8.494366 7.169377 31 32 33 34 35 31 C 0.000000 32 H 15.331227 0.000000 33 H 12.832371 4.165752 0.000000 34 H 12.012986 5.238317 3.875533 0.000000 35 H 13.353443 6.165255 7.358963 4.263651 0.000000 36 H 8.635611 6.801047 5.435402 4.512408 5.832403 37 H 6.602093 10.685737 7.204507 6.998995 10.107996 38 H 4.578071 12.490283 9.225716 8.874465 11.475908 39 H 2.673814 14.627748 11.564812 11.055049 13.193878 40 H 2.675631 13.320097 11.360632 10.321989 11.134811 41 H 4.595068 10.901649 8.938573 7.911003 9.006890 42 H 10.881219 4.589590 3.831009 4.537962 6.141302 43 H 10.675716 5.132805 2.758225 4.520622 7.245872 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610592 2.214499 0.000000 39 H 8.329022 4.661759 2.450543 0.000000 40 H 6.550120 6.335728 4.961955 4.307445 0.000000 41 H 4.118075 4.806494 4.304307 4.960311 2.477937 42 H 2.674588 7.057999 8.465490 10.376844 8.880309 43 H 3.312720 6.017491 7.649343 9.760053 9.028475 41 42 43 41 H 0.000000 42 H 6.517197 0.000000 43 H 6.661770 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148968 0.0583596 0.0551966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5960103398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= -0.000068 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2903 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1950 1820. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000000044 -0.000000069 2 9 -0.000001330 0.000000800 0.000000615 3 9 0.000000095 -0.000000119 -0.000000086 4 8 -0.000000811 -0.000000103 -0.000000194 5 1 -0.000000941 0.000000168 0.000000037 6 7 -0.000001650 -0.000000543 -0.000000802 7 7 -0.000000894 -0.000000445 -0.000000674 8 7 -0.000000949 -0.000000524 -0.000000725 9 7 0.000000512 0.000000010 -0.000000007 10 7 0.000002582 0.000000214 0.000000578 11 6 -0.000001394 -0.000000496 -0.000000667 12 6 -0.000001334 -0.000000537 -0.000000719 13 6 -0.000000584 -0.000000499 -0.000000533 14 6 -0.000000493 -0.000000007 -0.000000216 15 6 -0.000000502 -0.000000003 0.000000130 16 6 -0.000000917 0.000000389 0.000000225 17 6 -0.000001055 0.000000610 0.000000411 18 6 -0.000000636 0.000000570 0.000000551 19 6 -0.000000329 0.000000260 0.000000287 20 6 -0.000000257 0.000000226 0.000000032 21 6 -0.000000041 -0.000000085 -0.000000176 22 6 0.000000009 -0.000000010 0.000000074 23 6 0.000000148 0.000000021 -0.000000054 24 6 0.000000487 -0.000000017 0.000000238 25 6 0.000000939 0.000000101 0.000000170 26 6 0.000000996 0.000000077 0.000000200 27 6 0.000001390 0.000000139 0.000000335 28 6 0.000001806 0.000000108 0.000000386 29 6 0.000001766 0.000000147 0.000000406 30 6 0.000001348 0.000000066 0.000000281 31 6 0.000002197 0.000000210 0.000000582 32 1 -0.000001493 -0.000000547 -0.000000777 33 1 -0.000001437 -0.000000516 -0.000000718 34 1 -0.000001230 0.000000349 0.000000206 35 1 -0.000000726 0.000000754 0.000000685 36 1 0.000000233 -0.000000058 -0.000000030 37 1 0.000000020 0.000000013 0.000000028 38 1 0.000000705 0.000000041 0.000000167 39 1 0.000001444 0.000000115 0.000000336 40 1 0.000002048 0.000000172 0.000000473 41 1 0.000001303 0.000000104 0.000000289 42 1 -0.000000240 -0.000000506 -0.000000586 43 1 -0.000000446 -0.000000607 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002582 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000025 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= 1.32D-11 DEPred=-5.55D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00328 0.00496 0.00629 0.01027 Eigenvalues --- 0.01162 0.01457 0.01514 0.01706 0.01786 Eigenvalues --- 0.01796 0.01809 0.01862 0.02033 0.02064 Eigenvalues --- 0.02065 0.02127 0.02132 0.02134 0.02169 Eigenvalues --- 0.02170 0.02175 0.02200 0.02207 0.02230 Eigenvalues --- 0.02296 0.02334 0.02399 0.02467 0.02493 Eigenvalues --- 0.02522 0.03822 0.04627 0.04879 0.04984 Eigenvalues --- 0.05499 0.06263 0.06658 0.07172 0.07348 Eigenvalues --- 0.07706 0.08455 0.09400 0.11464 0.12754 Eigenvalues --- 0.14960 0.15581 0.15839 0.15932 0.15936 Eigenvalues --- 0.15997 0.16006 0.16012 0.16015 0.16112 Eigenvalues --- 0.16183 0.16292 0.18589 0.20907 0.22030 Eigenvalues --- 0.22477 0.22979 0.23244 0.23497 0.23710 Eigenvalues --- 0.23870 0.23992 0.24215 0.24720 0.24988 Eigenvalues --- 0.25121 0.25244 0.25346 0.25801 0.26160 Eigenvalues --- 0.27418 0.28236 0.32052 0.33101 0.34255 Eigenvalues --- 0.34427 0.34620 0.34974 0.35222 0.35322 Eigenvalues --- 0.35355 0.35377 0.35447 0.35537 0.35789 Eigenvalues --- 0.35839 0.35939 0.36185 0.36530 0.39607 Eigenvalues --- 0.39927 0.40690 0.41193 0.41760 0.42377 Eigenvalues --- 0.42898 0.43468 0.44698 0.45546 0.45643 Eigenvalues --- 0.46506 0.46630 0.46757 0.47130 0.48646 Eigenvalues --- 0.49059 0.50930 0.51375 0.51791 0.52166 Eigenvalues --- 0.53577 0.53912 0.54215 0.55604 0.57033 Eigenvalues --- 0.59790 0.65667 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.18185336D-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: 0.33375 0.66625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 0.00000 -0.00000 -0.00000 -0.00000 3.34958 R2 3.18129 -0.00000 0.00000 -0.00000 0.00000 3.18129 R3 2.54848 -0.00000 -0.00000 -0.00000 -0.00000 2.54848 R4 2.59773 0.00000 -0.00000 0.00000 -0.00000 2.59773 R5 1.82749 0.00000 -0.00000 0.00000 0.00000 1.82749 R6 2.66103 0.00000 0.00000 -0.00000 0.00000 2.66103 R7 2.56886 0.00000 0.00000 0.00000 0.00000 2.56886 R8 2.49629 -0.00000 -0.00000 0.00000 0.00000 2.49629 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49612 -0.00000 -0.00000 -0.00000 -0.00000 2.49612 R11 2.54535 -0.00000 0.00000 -0.00000 -0.00000 2.54535 R12 2.72473 0.00000 0.00000 0.00000 0.00000 2.72473 R13 2.53736 -0.00000 -0.00000 -0.00000 -0.00000 2.53736 R14 2.52747 0.00000 0.00000 0.00000 0.00000 2.52747 R15 2.19735 -0.00000 0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 -0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92979 -0.00000 -0.00000 -0.00000 -0.00000 2.92979 R19 2.05563 0.00000 -0.00000 0.00000 -0.00000 2.05563 R20 2.06474 0.00000 -0.00000 0.00000 0.00000 2.06474 R21 2.95565 -0.00000 -0.00000 -0.00000 -0.00000 2.95565 R22 2.79481 -0.00000 0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R25 2.62170 0.00000 -0.00000 0.00000 -0.00000 2.62170 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.63874 -0.00000 0.00000 -0.00000 0.00000 2.63874 R28 2.61779 -0.00000 -0.00000 0.00000 -0.00000 2.61779 R29 2.06015 -0.00000 -0.00000 0.00000 0.00000 2.06015 R30 2.58828 -0.00000 -0.00000 0.00000 -0.00000 2.58828 R31 2.61025 0.00000 0.00000 0.00000 0.00000 2.61025 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65740 0.00000 0.00000 -0.00000 0.00000 2.65740 R34 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R35 2.78030 -0.00000 0.00000 -0.00000 0.00000 2.78030 R36 2.64894 0.00000 0.00000 -0.00000 0.00000 2.64894 R37 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R38 2.61951 0.00000 -0.00000 0.00000 -0.00000 2.61951 R39 2.04928 0.00000 -0.00000 0.00000 -0.00000 2.04928 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61747 0.00000 -0.00000 0.00000 0.00000 2.61747 R45 2.04945 0.00000 -0.00000 0.00000 -0.00000 2.04945 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A3 1.78764 -0.00000 -0.00000 0.00000 -0.00000 1.78764 A4 1.78565 -0.00000 -0.00000 0.00000 -0.00000 1.78565 A5 1.91554 0.00000 0.00000 -0.00000 0.00000 1.91554 A6 2.11312 -0.00000 -0.00000 0.00000 -0.00000 2.11312 A7 2.25402 0.00000 -0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01047 0.00000 0.00000 -0.00000 0.00000 2.01047 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12128 -0.00000 -0.00000 0.00000 0.00000 2.12128 A12 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A13 2.21612 0.00000 -0.00000 0.00000 0.00000 2.21612 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 -0.00000 -0.00000 0.00000 -0.00000 1.95789 A16 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 0.00000 0.00000 0.00000 0.00000 1.90756 A18 1.92149 -0.00000 0.00000 0.00000 0.00000 1.92149 A19 1.88461 0.00000 -0.00000 0.00000 0.00000 1.88461 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.83584 0.00000 -0.00000 0.00000 0.00000 1.83584 A22 1.95561 -0.00000 0.00000 -0.00000 -0.00000 1.95561 A23 1.95685 -0.00000 0.00000 -0.00000 0.00000 1.95685 A24 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A25 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A26 1.85146 0.00000 -0.00000 -0.00000 -0.00000 1.85145 A27 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A28 2.12991 0.00000 -0.00000 0.00000 -0.00000 2.12991 A29 2.05947 -0.00000 -0.00000 -0.00000 -0.00000 2.05947 A30 2.07387 0.00000 -0.00000 0.00000 0.00000 2.07387 A31 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A32 2.07087 -0.00000 -0.00000 -0.00000 -0.00000 2.07087 A33 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 A34 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A35 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 0.00000 -0.00000 0.00000 0.00000 2.07738 A37 2.06204 -0.00000 0.00000 -0.00000 -0.00000 2.06204 A38 2.14254 0.00000 -0.00000 0.00000 -0.00000 2.14254 A39 2.07356 0.00000 0.00000 -0.00000 -0.00000 2.07356 A40 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 A41 2.08601 0.00000 0.00000 -0.00000 0.00000 2.08601 A42 2.14975 -0.00000 -0.00000 0.00000 0.00000 2.14975 A43 2.23003 0.00000 0.00000 0.00000 0.00000 2.23003 A44 2.04147 0.00000 0.00000 -0.00000 -0.00000 2.04147 A45 2.01168 -0.00000 -0.00000 -0.00000 -0.00000 2.01168 A46 1.96692 0.00000 -0.00000 -0.00000 -0.00000 1.96692 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12429 0.00000 -0.00000 0.00000 0.00000 2.12429 A49 1.95051 0.00000 0.00000 0.00000 0.00000 1.95051 A50 2.09835 -0.00000 -0.00000 -0.00000 -0.00000 2.09835 A51 2.23430 -0.00000 0.00000 0.00000 0.00000 2.23430 A52 1.99536 -0.00000 -0.00000 -0.00000 -0.00000 1.99536 A53 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A54 2.18783 0.00000 0.00000 0.00000 0.00000 2.18783 A55 2.12249 0.00000 0.00000 -0.00000 0.00000 2.12249 A56 2.08024 -0.00000 -0.00000 0.00000 -0.00000 2.08024 A57 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A58 2.10496 0.00000 0.00000 -0.00000 0.00000 2.10496 A59 2.10953 0.00000 0.00000 0.00000 0.00000 2.10953 A60 2.06869 -0.00000 -0.00000 -0.00000 -0.00000 2.06869 A61 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A62 2.09890 -0.00000 -0.00000 -0.00000 -0.00000 2.09890 A63 2.09493 -0.00000 0.00000 -0.00000 0.00000 2.09493 A64 2.09708 -0.00000 -0.00000 -0.00000 -0.00000 2.09708 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A67 2.08841 0.00000 0.00000 -0.00000 0.00000 2.08841 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A71 2.07957 0.00000 -0.00000 0.00000 0.00000 2.07957 A72 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A73 3.14186 0.00000 -0.00000 -0.00000 -0.00000 3.14186 A74 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D4 3.13662 -0.00000 0.00000 -0.00000 0.00000 3.13663 D5 -2.88436 0.00000 -0.00000 0.00000 0.00000 -2.88436 D6 -0.78197 0.00000 0.00000 0.00000 0.00000 -0.78197 D7 1.29771 -0.00000 -0.00000 0.00000 0.00000 1.29771 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00444 0.00000 -0.00000 0.00000 0.00000 -0.00444 D11 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D12 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D13 -3.11431 0.00000 0.00000 0.00000 0.00000 -3.11431 D14 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D15 -3.13314 -0.00000 0.00000 -0.00000 -0.00000 -3.13314 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D18 3.11275 -0.00000 -0.00000 -0.00000 -0.00000 3.11275 D19 -0.03060 0.00000 -0.00000 0.00000 -0.00000 -0.03060 D20 1.78168 -0.00000 -0.00000 0.00000 0.00000 1.78168 D21 -0.33472 0.00000 -0.00000 0.00000 0.00000 -0.33472 D22 -2.41182 0.00000 -0.00000 0.00000 0.00000 -2.41182 D23 -1.32222 -0.00000 -0.00000 0.00000 0.00000 -1.32222 D24 2.84457 0.00000 -0.00000 0.00000 0.00000 2.84457 D25 0.76747 0.00000 -0.00000 0.00000 0.00000 0.76747 D26 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D27 -3.07976 -0.00000 -0.00000 -0.00000 -0.00000 -3.07976 D28 -0.00888 0.00000 0.00000 0.00000 0.00000 -0.00887 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14105 0.00000 0.00000 -0.00000 0.00000 1.14106 D31 -0.97565 0.00000 0.00000 -0.00000 0.00000 -0.97565 D32 -3.02483 0.00000 0.00000 -0.00000 0.00000 -3.02483 D33 -3.05052 -0.00000 0.00000 -0.00000 0.00000 -3.05052 D34 1.11596 0.00000 0.00000 -0.00000 0.00000 1.11596 D35 -0.93322 -0.00000 0.00000 -0.00000 0.00000 -0.93322 D36 -0.96198 -0.00000 0.00000 -0.00000 0.00000 -0.96198 D37 -3.07868 0.00000 0.00000 -0.00000 0.00000 -3.07868 D38 1.15532 0.00000 0.00000 -0.00000 0.00000 1.15533 D39 -0.04221 -0.00000 0.00000 -0.00000 0.00000 -0.04221 D40 -3.12979 -0.00000 0.00000 -0.00000 0.00000 -3.12978 D41 2.00226 -0.00000 0.00000 0.00000 0.00000 2.00227 D42 -1.08531 -0.00000 0.00000 -0.00000 0.00000 -1.08531 D43 -2.18290 0.00000 0.00000 0.00000 0.00000 -2.18290 D44 1.01271 0.00000 0.00000 -0.00000 0.00000 1.01271 D45 0.11137 -0.00000 -0.00000 -0.00000 -0.00001 0.11136 D46 -3.02605 -0.00000 -0.00000 -0.00000 -0.00000 -3.02605 D47 -1.93284 -0.00000 -0.00001 -0.00000 -0.00001 -1.93285 D48 1.21293 -0.00000 -0.00000 -0.00000 -0.00000 1.21292 D49 2.25127 -0.00000 -0.00001 -0.00000 -0.00001 2.25126 D50 -0.88615 -0.00000 -0.00000 -0.00000 -0.00000 -0.88615 D51 -3.11134 -0.00000 -0.00000 -0.00000 -0.00000 -3.11134 D52 -0.02732 -0.00000 -0.00000 0.00000 -0.00000 -0.02733 D53 -0.02161 -0.00000 -0.00000 0.00000 -0.00000 -0.02161 D54 3.06240 0.00000 -0.00000 0.00000 0.00000 3.06240 D55 0.05317 -0.00000 0.00000 0.00000 0.00000 0.05317 D56 -3.12626 0.00000 0.00000 0.00000 0.00000 -3.12626 D57 -3.03538 -0.00000 0.00000 0.00000 0.00000 -3.03538 D58 0.06837 0.00000 0.00000 0.00000 0.00000 0.06837 D59 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D60 -0.05253 -0.00000 -0.00000 -0.00000 -0.00000 -0.05253 D61 0.05289 -0.00000 -0.00000 -0.00000 -0.00000 0.05289 D62 -3.13876 -0.00000 -0.00000 -0.00000 -0.00000 -3.13876 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08356 0.00000 0.00000 0.00000 0.00000 0.08356 D65 0.08272 0.00000 0.00000 0.00000 0.00000 0.08272 D66 -3.00726 0.00000 0.00000 0.00000 0.00000 -3.00726 D67 -0.03641 -0.00000 -0.00000 0.00000 -0.00000 -0.03641 D68 3.05106 -0.00000 -0.00000 -0.00000 -0.00000 3.05106 D69 3.06408 0.00000 0.00000 -0.00000 -0.00000 3.06407 D70 -0.03886 -0.00000 -0.00000 -0.00000 -0.00000 -0.03886 D71 0.07774 -0.00000 0.00000 0.00000 0.00000 0.07775 D72 -3.12254 -0.00000 0.00000 0.00000 0.00001 -3.12254 D73 -3.06797 -0.00000 0.00000 -0.00000 0.00000 -3.06797 D74 0.01493 -0.00000 0.00000 0.00000 0.00000 0.01494 D75 0.00364 0.00000 -0.00000 -0.00000 -0.00000 0.00363 D76 3.13526 -0.00000 0.00000 -0.00000 0.00000 3.13526 D77 -3.13061 0.00000 -0.00001 0.00000 -0.00000 -3.13062 D78 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D79 -3.08482 -0.00000 -0.00005 0.00000 -0.00005 -3.08486 D80 0.05709 -0.00000 -0.00005 0.00000 -0.00005 0.05705 D81 0.06730 -0.00000 -0.00005 -0.00000 -0.00005 0.06725 D82 -3.07398 -0.00000 -0.00005 0.00000 -0.00005 -3.07403 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00758 -0.00000 -0.00000 0.00000 -0.00000 0.00758 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13603 -0.00000 0.00000 0.00000 0.00000 3.13603 D94 -0.00405 0.00000 0.00000 -0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.163214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190704 5.353975 7.722233 2 9 0 -0.344836 7.428896 1.436997 3 9 0 2.935651 10.161401 4.811754 4 8 0 2.706429 5.928537 5.037277 5 1 0 1.760061 5.737563 4.981316 6 7 0 5.192284 6.072853 1.649807 7 7 0 4.919166 8.139749 2.529917 8 7 0 4.746626 7.191549 3.478725 9 7 0 1.871502 7.726482 8.747228 10 7 0 -0.085540 9.146167 15.956821 11 6 0 5.184176 7.418276 1.455674 12 6 0 4.908905 5.969563 2.935893 13 6 0 4.399671 7.547558 4.832185 14 6 0 2.895052 7.320949 5.129586 15 6 0 2.003436 8.103096 4.110000 16 6 0 1.188626 7.401882 3.215188 17 6 0 0.434433 8.116901 2.296131 18 6 0 0.418366 9.513075 2.279758 19 6 0 1.252873 10.205012 3.142199 20 6 0 2.035752 9.495619 4.013878 21 6 0 2.541982 7.843264 6.467429 22 6 0 2.191947 7.121706 7.592049 23 6 0 1.765775 5.502068 9.344440 24 6 0 1.638475 6.848678 9.729068 25 6 0 1.271298 7.318830 11.073977 26 6 0 1.086760 6.426597 12.139240 27 6 0 0.737761 6.892174 13.397395 28 6 0 0.568722 8.267724 13.606863 29 6 0 0.753040 9.169398 12.548576 30 6 0 1.101431 8.693334 11.295379 31 6 0 0.208023 8.752045 14.902987 32 1 0 5.385347 7.880979 0.498712 33 1 0 4.813395 5.058904 3.509070 34 1 0 1.163538 6.319289 3.177794 35 1 0 -0.290697 10.011497 1.618461 36 1 0 2.551765 8.921101 6.593232 37 1 0 1.619212 4.619008 9.951801 38 1 0 1.217694 5.359147 11.999964 39 1 0 0.597059 6.197014 14.217609 40 1 0 0.622121 10.233268 12.713579 41 1 0 1.245185 9.382705 10.471146 42 1 0 4.654748 8.595592 4.973072 43 1 0 4.977078 6.932573 5.526588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087909 0.000000 3 F 5.668967 5.442165 0.000000 4 O 2.793758 4.952102 4.245061 0.000000 5 H 2.800932 4.455715 4.580514 0.967065 0.000000 6 N 6.811801 5.704721 5.639727 4.204195 4.794948 7 N 6.493473 5.423054 3.637058 4.009055 4.664740 8 N 5.283633 5.490717 3.725134 2.861239 3.645741 9 N 2.604092 7.644619 4.748601 4.206358 4.260319 10 N 9.347215 14.623321 11.591843 11.721120 11.639868 11 C 7.245135 5.529055 4.883018 4.602872 5.194180 12 C 5.538648 5.654922 4.998409 3.044404 3.762020 13 C 4.247790 5.835386 2.995989 2.351672 3.204038 14 C 3.329702 4.913628 2.858467 1.408159 1.953791 15 C 4.543233 3.621308 2.366032 2.466323 2.532621 16 C 5.050895 2.348233 3.635391 2.791860 2.493131 17 C 6.337258 1.348600 4.094439 4.179089 3.824756 18 C 7.075297 2.374137 3.628781 5.068338 4.832499 19 C 6.737121 3.628665 2.370876 4.898202 4.857745 20 C 5.561396 4.071714 1.374660 3.771104 3.890363 21 C 2.809714 5.814694 2.875760 2.395529 2.693308 22 C 1.772519 6.664405 4.186034 2.866218 2.986353 23 C 1.683464 8.408032 6.604790 4.429262 4.369479 24 C 2.562514 8.545678 6.069331 4.898988 4.877552 25 C 3.992511 9.772174 7.075713 6.358794 6.313463 26 C 4.677517 10.843988 8.429664 7.301320 7.222464 27 C 6.056778 12.021281 9.446259 8.642674 8.556203 28 C 6.763847 12.232901 9.302812 9.136706 9.067584 29 C 6.318062 11.300525 8.099771 8.410620 8.369887 30 C 5.010509 10.043814 6.896158 7.027373 7.002698 31 C 8.187864 13.542129 10.547949 10.561556 10.485012 32 H 8.292813 5.824067 5.459273 5.620249 6.150664 33 H 4.971551 6.042988 5.590920 2.744264 3.457012 34 H 4.758028 2.556716 4.535641 2.447627 1.986690 35 H 8.068822 2.589534 4.541906 6.110779 5.812135 36 H 3.758909 6.099486 2.204399 3.376442 3.655131 37 H 2.416144 9.179044 7.672758 5.200909 5.096737 38 H 4.386999 10.876656 8.813819 7.142797 7.049737 39 H 6.740944 12.874344 10.471652 9.423376 9.320557 40 H 7.154123 11.660223 8.233859 9.044371 9.016327 41 H 4.968017 9.378773 5.957580 6.602533 6.609871 42 H 4.912991 6.233847 2.330897 3.303521 4.067875 43 H 3.882874 6.730072 3.886354 2.530486 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008462 6.936426 6.025746 0.000000 10 N 15.556070 14.364599 13.523063 7.604192 0.000000 11 C 1.359381 1.320890 2.082208 8.014709 15.525423 12 C 1.320980 2.207856 1.346941 6.788534 14.303141 13 C 3.595903 2.433311 1.441865 4.663820 12.100834 14 C 4.352457 3.394960 2.484032 3.781461 11.377362 15 C 4.510342 3.316547 2.958803 4.654367 12.074725 16 C 4.499558 3.864063 3.573942 5.583471 12.923437 17 C 5.218526 4.490881 4.566159 6.620744 13.709274 18 C 5.917961 4.712304 5.055773 6.865252 13.691259 19 C 5.900926 4.252282 4.626069 6.159721 12.927762 20 C 5.221863 3.514912 3.597773 5.055831 12.134903 21 C 5.776498 4.609003 3.770615 2.379216 9.932270 22 C 6.738869 5.839462 4.842592 1.342713 8.902516 23 C 8.442401 7.958578 6.793117 2.305614 7.773699 24 C 8.860356 8.016082 6.988916 1.337479 6.858249 25 C 10.283071 9.326403 8.353559 2.437249 5.387238 26 C 11.269812 10.486245 9.433149 3.716351 4.831590 27 C 12.590468 11.710793 10.702366 4.858548 3.508414 28 C 13.006382 11.901323 11.008734 5.060260 2.592686 29 C 12.168757 10.899097 10.105584 4.217014 3.509969 30 C 10.799956 9.576789 8.754593 2.832117 4.831459 31 C 14.410680 13.253778 12.391442 6.458506 1.162788 32 H 2.152118 2.100019 3.124700 8.967106 16.446410 33 H 2.151397 3.234430 2.133906 6.573356 13.987557 34 H 4.315816 4.223572 3.699989 5.787919 13.147432 35 H 6.751072 5.610425 6.065254 7.792029 14.365912 36 H 6.286677 4.767140 4.184366 2.555303 9.730510 37 H 9.154431 8.852665 7.635404 3.342310 7.711135 38 H 11.110018 10.541084 9.403328 4.075786 5.629977 39 H 13.382121 12.611779 11.555589 5.821387 3.491175 40 H 12.672903 11.249639 10.561540 4.855601 3.493020 41 H 10.215220 8.837771 8.121281 2.471283 5.649726 42 H 4.206809 2.499343 2.052523 4.769284 11.975650 43 H 3.976790 3.231202 2.076998 4.543943 11.803383 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329803 3.270189 1.550380 0.000000 15 C 4.198991 3.791073 2.563614 1.564061 0.000000 16 C 4.365843 3.996251 3.598154 2.565806 1.398679 17 C 4.873859 5.004124 4.741185 3.836229 2.398350 18 C 5.270697 5.757772 5.121419 4.365880 2.801834 19 C 5.105429 5.598943 4.452016 3.868368 2.432701 20 C 4.557668 4.674413 3.170597 2.590828 1.396211 21 C 5.681504 4.645947 2.492483 1.478950 2.432080 22 C 6.833483 5.512630 3.559810 2.568614 3.622613 23 C 8.808516 7.153132 5.610872 4.727430 5.849889 24 C 9.019173 7.590506 5.664989 4.791373 5.768941 25 C 10.384230 9.015604 6.985628 6.162172 7.046139 26 C 11.485244 9.975935 8.100925 7.294179 8.253463 27 C 12.753512 11.300118 9.338197 8.555373 9.451136 28 C 13.025950 11.746844 9.601551 8.841517 9.606036 29 C 12.072857 10.950517 8.687403 7.940176 8.597096 30 C 10.729137 9.581065 7.346024 6.566394 7.265788 31 C 14.400391 13.154917 10.974596 10.236578 10.960530 32 H 1.081822 3.133745 4.456648 5.287740 4.952580 33 H 3.149691 1.080257 2.848719 3.379787 4.186178 34 H 4.509878 3.769429 3.836432 2.794809 2.180918 35 H 6.060159 6.716302 6.196658 5.451242 3.887519 36 H 5.965113 5.257739 2.898735 2.195585 2.671374 37 H 9.629592 7.865687 6.520569 5.672919 6.812719 38 H 11.452295 9.805868 8.141940 7.339230 8.390363 39 H 13.616171 12.079771 10.216164 9.441195 10.381465 40 H 12.469039 11.496036 9.143265 8.435921 8.970353 41 H 10.032615 9.047233 6.716876 5.958621 6.532727 42 H 3.746792 3.333275 1.087790 2.178472 2.831414 43 H 4.105014 2.764731 1.092612 2.154827 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550135 4.681492 4.983432 4.277476 3.001076 22 C 4.499118 5.667981 6.089718 5.494524 4.296878 23 C 6.442835 7.634690 8.234890 7.800548 6.666051 24 C 6.552787 7.635879 8.004991 7.402736 6.310904 25 C 7.859662 8.853691 9.103872 8.440585 7.427502 26 C 8.977765 10.008470 10.352897 9.759650 8.737333 27 C 10.204921 11.172736 11.426853 10.789313 9.824108 28 C 10.446093 11.312535 11.396351 10.664443 9.781884 29 C 9.509257 10.311251 10.280017 9.476406 8.636715 30 C 8.183211 9.042325 9.078545 8.293519 7.384909 31 C 11.806318 12.624876 12.647898 11.896174 11.066444 32 H 5.022076 5.272373 5.523293 5.428304 5.116956 33 H 4.326068 5.477031 6.377079 6.268520 5.258762 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946815 4.857459 4.848492 3.904506 2.692472 37 H 7.301489 8.499896 9.179007 8.815232 7.695048 38 H 9.019196 10.118453 10.600776 10.096715 9.030902 39 H 11.083994 12.076177 12.391145 11.796561 10.819739 40 H 9.927592 10.631908 10.460631 9.592182 8.844618 41 H 7.521687 8.312067 8.234043 7.374938 6.506462 42 H 4.065600 5.020580 5.103200 4.185103 2.930742 43 H 4.462644 5.698606 6.163015 5.501261 4.184364 21 22 23 24 25 21 C 0.000000 22 C 1.381283 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556644 1.471272 0.000000 26 C 6.024456 4.730916 3.021046 2.508281 1.401757 27 C 7.223865 5.989105 4.406319 3.777539 2.421770 28 C 7.419262 6.334525 5.220157 4.265602 2.794553 29 C 6.476056 5.552536 4.974075 3.757574 2.422320 30 C 5.109493 4.168200 3.798907 2.478811 1.402546 31 C 8.799539 7.748792 6.624680 5.695475 4.224450 32 H 6.611484 7.815991 9.849235 10.015196 11.361233 33 H 4.654446 5.272367 6.598176 7.209145 8.653411 34 H 3.878699 4.602950 6.249646 6.589766 7.959925 35 H 6.019783 7.085066 9.179040 8.916673 9.954750 36 H 1.085198 2.089241 4.458332 3.868140 4.927874 37 H 4.836133 3.487112 1.081740 2.240850 2.944378 38 H 6.207538 4.846184 2.715258 2.748223 2.168106 39 H 8.158319 6.877265 5.059310 4.653624 3.405216 40 H 6.957900 6.194855 5.919737 4.625551 3.406416 41 H 4.481218 3.781226 4.074288 2.669579 2.150272 42 H 2.694973 3.885456 6.084811 5.896534 7.092171 43 H 2.764820 3.472586 5.189876 5.367881 6.682478 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493797 13.746047 13.970435 12.973724 11.643877 33 H 9.499380 10.851296 11.413991 10.728248 9.360255 34 H 8.962418 10.244498 10.626180 9.803224 8.457845 35 H 11.199808 12.228294 12.145004 11.012081 9.865005 36 H 6.255158 7.328287 7.317813 6.226009 4.926006 37 H 2.887174 4.220943 5.270307 5.310324 4.321277 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876265 40 H 3.877692 3.412314 2.159669 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293917 9.445297 9.557482 8.540541 7.253081 43 H 7.688807 8.939968 9.300918 8.494363 7.169370 31 32 33 34 35 31 C 0.000000 32 H 15.331228 0.000000 33 H 12.832384 4.165752 0.000000 34 H 12.012971 5.238323 3.875535 0.000000 35 H 13.353410 6.165259 7.358963 4.263651 0.000000 36 H 8.635609 6.801045 5.435402 4.512407 5.832400 37 H 6.602098 10.685743 7.204518 6.998983 10.107979 38 H 4.578070 12.490307 9.225752 8.874430 11.475853 39 H 2.673814 14.627767 11.564842 11.055016 13.193821 40 H 2.675631 13.320080 11.360625 10.321994 11.134813 41 H 4.595068 10.901631 8.938561 7.911016 9.006905 42 H 10.881225 4.589590 3.831009 4.537965 6.141305 43 H 10.675730 5.132805 2.758225 4.520624 7.245873 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610599 2.214497 0.000000 39 H 8.329025 4.661761 2.450542 0.000000 40 H 6.550111 6.335733 4.961955 4.307445 0.000000 41 H 4.118064 4.806499 4.304307 4.960311 2.477937 42 H 2.674587 7.058005 8.465526 10.376873 8.880288 43 H 3.312721 6.017504 7.649395 9.760095 9.028459 41 42 43 41 H 0.000000 42 H 6.517169 0.000000 43 H 6.661743 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148964 0.0583596 0.0551967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5962197336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.000046 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2423 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2992 857. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000000041 -0.000000101 2 9 -0.000001351 0.000000792 0.000000610 3 9 0.000000078 -0.000000117 -0.000000088 4 8 -0.000000851 -0.000000076 -0.000000191 5 1 -0.000000898 0.000000173 0.000000038 6 7 -0.000001612 -0.000000566 -0.000000751 7 7 -0.000000933 -0.000000451 -0.000000672 8 7 -0.000000907 -0.000000525 -0.000000678 9 7 0.000000498 -0.000000007 0.000000040 10 7 0.000002577 0.000000220 0.000000600 11 6 -0.000001385 -0.000000491 -0.000000694 12 6 -0.000001396 -0.000000547 -0.000000762 13 6 -0.000000530 -0.000000462 -0.000000537 14 6 -0.000000506 -0.000000116 -0.000000122 15 6 -0.000000561 0.000000153 0.000000034 16 6 -0.000000922 0.000000373 0.000000241 17 6 -0.000001038 0.000000556 0.000000424 18 6 -0.000000683 0.000000542 0.000000503 19 6 -0.000000274 0.000000358 0.000000333 20 6 -0.000000231 0.000000113 0.000000067 21 6 -0.000000047 -0.000000097 -0.000000095 22 6 0.000000059 0.000000019 -0.000000025 23 6 0.000000109 0.000000016 0.000000016 24 6 0.000000496 0.000000032 0.000000144 25 6 0.000000949 0.000000067 0.000000204 26 6 0.000001010 0.000000078 0.000000204 27 6 0.000001419 0.000000130 0.000000331 28 6 0.000001798 0.000000147 0.000000393 29 6 0.000001740 0.000000138 0.000000400 30 6 0.000001321 0.000000091 0.000000300 31 6 0.000002211 0.000000191 0.000000530 32 1 -0.000001490 -0.000000542 -0.000000777 33 1 -0.000001434 -0.000000501 -0.000000731 34 1 -0.000001215 0.000000356 0.000000204 35 1 -0.000000720 0.000000764 0.000000667 36 1 0.000000237 -0.000000090 -0.000000048 37 1 0.000000038 0.000000013 0.000000037 38 1 0.000000718 0.000000047 0.000000157 39 1 0.000001456 0.000000118 0.000000339 40 1 0.000002034 0.000000160 0.000000466 41 1 0.000001288 0.000000098 0.000000279 42 1 -0.000000248 -0.000000515 -0.000000587 43 1 -0.000000469 -0.000000600 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000013 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 DE= 9.09D-12 DEPred=-1.16D-11 R=-7.82D-01 Trust test=-7.82D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00313 0.00500 0.00630 0.01018 Eigenvalues --- 0.01171 0.01465 0.01515 0.01703 0.01788 Eigenvalues --- 0.01802 0.01847 0.01879 0.02034 0.02064 Eigenvalues --- 0.02065 0.02126 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02175 0.02200 0.02207 0.02230 Eigenvalues --- 0.02293 0.02339 0.02400 0.02475 0.02497 Eigenvalues --- 0.02527 0.03786 0.04694 0.04921 0.05110 Eigenvalues --- 0.05496 0.06245 0.06656 0.07105 0.07374 Eigenvalues --- 0.07697 0.08456 0.09422 0.11442 0.12716 Eigenvalues --- 0.14772 0.15636 0.15866 0.15934 0.15940 Eigenvalues --- 0.15998 0.16006 0.16013 0.16018 0.16116 Eigenvalues --- 0.16227 0.16315 0.18597 0.20999 0.22026 Eigenvalues --- 0.22495 0.22958 0.23199 0.23552 0.23724 Eigenvalues --- 0.23891 0.23995 0.24216 0.24754 0.25007 Eigenvalues --- 0.25124 0.25262 0.25364 0.25800 0.26168 Eigenvalues --- 0.27434 0.28243 0.32012 0.33089 0.34208 Eigenvalues --- 0.34442 0.34655 0.34975 0.35226 0.35323 Eigenvalues --- 0.35354 0.35375 0.35447 0.35537 0.35794 Eigenvalues --- 0.35858 0.35943 0.36416 0.36531 0.39646 Eigenvalues --- 0.40029 0.40758 0.41168 0.41741 0.42376 Eigenvalues --- 0.42819 0.43414 0.44759 0.45550 0.45662 Eigenvalues --- 0.46508 0.46656 0.46758 0.47160 0.48648 Eigenvalues --- 0.49055 0.50857 0.51427 0.51773 0.52171 Eigenvalues --- 0.53504 0.54142 0.54218 0.55593 0.57083 Eigenvalues --- 0.59796 0.65525 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.94472339D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68272 0.31728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 0.00000 0.00000 0.00000 0.00000 3.34958 R2 3.18129 0.00000 -0.00000 -0.00000 -0.00000 3.18129 R3 2.54848 -0.00000 0.00000 -0.00000 -0.00000 2.54848 R4 2.59773 -0.00000 0.00000 -0.00000 0.00000 2.59773 R5 1.82749 -0.00000 -0.00000 -0.00000 -0.00000 1.82749 R6 2.66103 -0.00000 -0.00000 0.00000 0.00000 2.66103 R7 2.56886 0.00000 -0.00000 0.00000 0.00000 2.56886 R8 2.49629 -0.00000 -0.00000 -0.00000 -0.00000 2.49629 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49612 -0.00000 0.00000 -0.00000 -0.00000 2.49612 R11 2.54535 0.00000 0.00000 0.00000 0.00000 2.54535 R12 2.72473 0.00000 -0.00000 0.00000 -0.00000 2.72473 R13 2.53736 -0.00000 0.00000 -0.00000 0.00000 2.53736 R14 2.52747 0.00000 -0.00000 0.00000 -0.00000 2.52747 R15 2.19735 -0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92979 -0.00000 0.00000 -0.00000 0.00000 2.92979 R19 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R20 2.06474 0.00000 -0.00000 0.00000 -0.00000 2.06474 R21 2.95565 -0.00000 0.00000 -0.00000 -0.00000 2.95565 R22 2.79481 -0.00000 0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R27 2.63874 -0.00000 -0.00000 -0.00000 -0.00000 2.63874 R28 2.61779 0.00000 0.00000 -0.00000 0.00000 2.61779 R29 2.06015 0.00000 -0.00000 0.00000 0.00000 2.06015 R30 2.58828 -0.00000 0.00000 -0.00000 -0.00000 2.58828 R31 2.61025 -0.00000 -0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65740 0.00000 -0.00000 0.00000 -0.00000 2.65740 R34 2.04419 0.00000 -0.00000 0.00000 -0.00000 2.04419 R35 2.78030 -0.00000 -0.00000 0.00000 -0.00000 2.78030 R36 2.64894 -0.00000 -0.00000 0.00000 0.00000 2.64894 R37 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R38 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R39 2.04928 0.00000 0.00000 -0.00000 0.00000 2.04928 R40 2.64871 -0.00000 0.00000 -0.00000 0.00000 2.64871 R41 2.04911 0.00000 -0.00000 0.00000 -0.00000 2.04911 R42 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61747 0.00000 -0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78565 -0.00000 0.00000 -0.00000 -0.00000 1.78565 A5 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 -0.00000 -0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01047 0.00000 -0.00000 0.00000 0.00000 2.01047 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12128 -0.00000 -0.00000 -0.00000 -0.00000 2.12128 A12 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A13 2.21612 0.00000 -0.00000 0.00000 0.00000 2.21612 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 -0.00000 0.00000 -0.00000 0.00000 1.95789 A16 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 0.00000 -0.00000 0.00000 0.00000 1.90756 A18 1.92149 0.00000 -0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 0.00000 -0.00000 0.00000 0.00000 1.88461 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.83584 0.00000 -0.00000 0.00000 -0.00000 1.83584 A22 1.95561 0.00000 0.00000 -0.00000 -0.00000 1.95561 A23 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A24 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A25 1.93220 0.00000 -0.00000 0.00000 -0.00000 1.93220 A26 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A27 2.09259 0.00000 -0.00000 0.00000 -0.00000 2.09259 A28 2.12991 -0.00000 0.00000 -0.00000 -0.00000 2.12991 A29 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 A30 2.07387 -0.00000 -0.00000 0.00000 0.00000 2.07387 A31 2.13705 0.00000 -0.00000 -0.00000 -0.00000 2.13705 A32 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A33 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 A34 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A35 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 0.00000 -0.00000 -0.00000 -0.00000 2.07738 A37 2.06204 -0.00000 0.00000 -0.00000 0.00000 2.06204 A38 2.14254 -0.00000 0.00000 0.00000 0.00000 2.14254 A39 2.07356 -0.00000 0.00000 0.00000 0.00000 2.07356 A40 2.04681 -0.00000 0.00000 -0.00000 0.00000 2.04681 A41 2.08601 0.00000 -0.00000 0.00000 0.00000 2.08601 A42 2.14975 0.00000 -0.00000 -0.00000 -0.00000 2.14975 A43 2.23003 -0.00000 -0.00000 -0.00000 -0.00000 2.23003 A44 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 A45 2.01168 0.00000 0.00000 0.00000 0.00000 2.01168 A46 1.96692 0.00000 0.00000 -0.00000 0.00000 1.96692 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12429 0.00000 -0.00000 0.00000 0.00000 2.12429 A49 1.95051 0.00000 -0.00000 0.00000 0.00000 1.95051 A50 2.09835 -0.00000 0.00000 -0.00000 0.00000 2.09835 A51 2.23430 0.00000 -0.00000 -0.00000 -0.00000 2.23430 A52 1.99536 -0.00000 0.00000 -0.00000 0.00000 1.99536 A53 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A54 2.18783 0.00000 -0.00000 0.00000 -0.00000 2.18783 A55 2.12249 -0.00000 -0.00000 0.00000 -0.00000 2.12249 A56 2.08024 0.00000 0.00000 -0.00000 0.00000 2.08024 A57 2.08045 0.00000 0.00000 -0.00000 0.00000 2.08045 A58 2.10496 -0.00000 -0.00000 0.00000 -0.00000 2.10496 A59 2.10953 0.00000 -0.00000 0.00000 -0.00000 2.10953 A60 2.06869 -0.00000 0.00000 -0.00000 0.00000 2.06869 A61 2.08935 0.00000 -0.00000 -0.00000 -0.00000 2.08935 A62 2.09890 -0.00000 0.00000 -0.00000 0.00000 2.09890 A63 2.09493 -0.00000 -0.00000 0.00000 -0.00000 2.09493 A64 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A67 2.08841 0.00000 -0.00000 -0.00000 -0.00000 2.08841 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A71 2.07957 -0.00000 -0.00000 0.00000 -0.00000 2.07957 A72 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A73 3.14186 -0.00000 0.00000 -0.00000 0.00000 3.14186 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D4 3.13663 0.00000 -0.00000 -0.00000 -0.00000 3.13663 D5 -2.88436 0.00000 -0.00000 0.00000 -0.00000 -2.88436 D6 -0.78197 -0.00000 -0.00000 0.00000 -0.00000 -0.78197 D7 1.29771 0.00000 -0.00000 0.00000 0.00000 1.29771 D8 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13900 -0.00000 0.00000 -0.00000 0.00000 3.13900 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11431 -0.00000 -0.00000 -0.00000 -0.00000 -3.11431 D14 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D15 -3.13314 0.00000 0.00000 0.00000 0.00000 -3.13314 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D18 3.11275 0.00000 0.00000 0.00000 0.00000 3.11275 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D20 1.78168 0.00000 -0.00000 0.00000 0.00000 1.78168 D21 -0.33472 0.00000 -0.00000 0.00000 0.00000 -0.33472 D22 -2.41182 0.00000 -0.00000 0.00000 0.00000 -2.41182 D23 -1.32222 0.00000 -0.00000 0.00000 0.00000 -1.32221 D24 2.84457 0.00000 -0.00000 0.00000 0.00000 2.84457 D25 0.76747 0.00000 -0.00000 0.00000 0.00000 0.76747 D26 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D27 -3.07976 0.00000 0.00000 -0.00000 0.00000 -3.07976 D28 -0.00887 -0.00000 -0.00000 0.00000 -0.00000 -0.00887 D29 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D30 1.14106 0.00000 -0.00000 0.00000 0.00000 1.14106 D31 -0.97565 0.00000 -0.00000 0.00000 0.00000 -0.97564 D32 -3.02483 0.00000 -0.00000 0.00000 -0.00000 -3.02483 D33 -3.05052 -0.00000 -0.00000 0.00000 -0.00000 -3.05052 D34 1.11596 -0.00000 -0.00000 0.00000 0.00000 1.11596 D35 -0.93322 -0.00000 -0.00000 0.00000 -0.00000 -0.93322 D36 -0.96198 0.00000 -0.00000 0.00000 -0.00000 -0.96198 D37 -3.07868 0.00000 -0.00000 0.00000 0.00000 -3.07868 D38 1.15533 -0.00000 -0.00000 0.00000 -0.00000 1.15532 D39 -0.04221 0.00000 -0.00000 0.00000 -0.00000 -0.04221 D40 -3.12978 0.00000 -0.00000 0.00000 -0.00000 -3.12978 D41 2.00227 -0.00000 -0.00000 -0.00000 -0.00000 2.00227 D42 -1.08531 -0.00000 -0.00000 0.00000 -0.00000 -1.08531 D43 -2.18290 -0.00000 -0.00000 -0.00000 -0.00000 -2.18290 D44 1.01271 0.00000 -0.00000 0.00000 -0.00000 1.01271 D45 0.11136 0.00000 0.00000 -0.00000 0.00000 0.11136 D46 -3.02605 0.00000 0.00000 -0.00000 0.00000 -3.02605 D47 -1.93285 0.00000 0.00000 -0.00000 0.00000 -1.93285 D48 1.21292 -0.00000 0.00000 -0.00000 0.00000 1.21292 D49 2.25126 0.00000 0.00000 0.00000 0.00000 2.25127 D50 -0.88615 0.00000 0.00000 -0.00000 0.00000 -0.88615 D51 -3.11134 0.00000 0.00000 -0.00000 0.00000 -3.11134 D52 -0.02733 0.00000 0.00000 0.00000 0.00000 -0.02732 D53 -0.02161 -0.00000 0.00000 -0.00000 -0.00000 -0.02161 D54 3.06240 -0.00000 -0.00000 0.00000 -0.00000 3.06240 D55 0.05317 -0.00000 -0.00000 -0.00000 -0.00000 0.05317 D56 -3.12626 -0.00000 -0.00000 0.00000 -0.00000 -3.12626 D57 -3.03538 -0.00000 -0.00000 -0.00000 -0.00000 -3.03538 D58 0.06837 0.00000 -0.00000 0.00000 -0.00000 0.06837 D59 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D60 -0.05253 0.00000 0.00000 0.00000 0.00000 -0.05253 D61 0.05289 -0.00000 0.00000 -0.00000 -0.00000 0.05289 D62 -3.13876 -0.00000 0.00000 -0.00000 0.00000 -3.13876 D63 -3.10965 0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08356 0.00000 -0.00000 0.00000 -0.00000 0.08356 D65 0.08272 -0.00000 -0.00000 0.00000 -0.00000 0.08272 D66 -3.00726 -0.00000 -0.00000 -0.00000 -0.00000 -3.00726 D67 -0.03641 0.00000 0.00000 -0.00000 0.00000 -0.03641 D68 3.05106 0.00000 0.00000 0.00000 0.00000 3.05106 D69 3.06407 0.00000 0.00000 0.00000 0.00000 3.06408 D70 -0.03886 -0.00000 0.00000 -0.00000 0.00000 -0.03886 D71 0.07775 0.00000 -0.00000 -0.00000 -0.00000 0.07774 D72 -3.12254 -0.00000 -0.00000 -0.00000 -0.00000 -3.12254 D73 -3.06797 0.00000 -0.00000 -0.00000 -0.00000 -3.06797 D74 0.01494 0.00000 -0.00000 -0.00000 -0.00000 0.01494 D75 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00363 D76 3.13526 -0.00000 -0.00000 -0.00000 -0.00000 3.13526 D77 -3.13062 -0.00000 0.00000 0.00000 0.00000 -3.13062 D78 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D79 -3.08486 0.00000 0.00002 0.00000 0.00002 -3.08485 D80 0.05705 0.00000 0.00001 -0.00000 0.00001 0.05706 D81 0.06725 0.00000 0.00002 0.00000 0.00002 0.06726 D82 -3.07403 0.00000 0.00002 -0.00000 0.00002 -3.07401 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00000 -0.00000 0.00000 0.00758 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13603 -0.00000 -0.00000 -0.00000 -0.00000 3.13603 D94 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.051922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190696 5.353976 7.722232 2 9 0 -0.344831 7.428902 1.436989 3 9 0 2.935652 10.161402 4.811754 4 8 0 2.706423 5.928538 5.037277 5 1 0 1.760055 5.737565 4.981314 6 7 0 5.192284 6.072849 1.649811 7 7 0 4.919170 8.139746 2.529921 8 7 0 4.746625 7.191546 3.478728 9 7 0 1.871499 7.726483 8.747228 10 7 0 -0.085532 9.146164 15.956825 11 6 0 5.184180 7.418273 1.455678 12 6 0 4.908901 5.969560 2.935896 13 6 0 4.399668 7.547556 4.832187 14 6 0 2.895048 7.320950 5.129586 15 6 0 2.003436 8.103098 4.109997 16 6 0 1.188626 7.401885 3.215184 17 6 0 0.434438 8.116905 2.296124 18 6 0 0.418373 9.513079 2.279751 19 6 0 1.252880 10.205015 3.142194 20 6 0 2.035754 9.495621 4.013876 21 6 0 2.541978 7.843265 6.467428 22 6 0 2.191941 7.121707 7.592048 23 6 0 1.765769 5.502069 9.344439 24 6 0 1.638472 6.848679 9.729068 25 6 0 1.271298 7.318830 11.073977 26 6 0 1.086777 6.426598 12.139245 27 6 0 0.737781 6.892174 13.397400 28 6 0 0.568725 8.267723 13.606865 29 6 0 0.753026 9.169395 12.548575 30 6 0 1.101415 8.693333 11.295377 31 6 0 0.208029 8.752043 14.902990 32 1 0 5.385354 7.880976 0.498717 33 1 0 4.813387 5.058901 3.509073 34 1 0 1.163538 6.319292 3.177789 35 1 0 -0.290686 10.011503 1.618452 36 1 0 2.551761 8.921102 6.593231 37 1 0 1.619205 4.619009 9.951800 38 1 0 1.217725 5.359150 11.999971 39 1 0 0.597093 6.197014 14.217617 40 1 0 0.622094 10.233264 12.713575 41 1 0 1.245155 9.382703 10.471141 42 1 0 4.654747 8.595589 4.973075 43 1 0 4.977073 6.932569 5.526591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087912 0.000000 3 F 5.668967 5.442166 0.000000 4 O 2.793757 4.952102 4.245061 0.000000 5 H 2.800933 4.455716 4.580514 0.967065 0.000000 6 N 6.811799 5.704718 5.639728 4.204195 4.794948 7 N 6.493472 5.423053 3.637059 4.009055 4.664741 8 N 5.283632 5.490715 3.725134 2.861239 3.645741 9 N 2.604092 7.644624 4.748600 4.206358 4.260319 10 N 9.347215 14.623333 11.591844 11.721120 11.639869 11 C 7.245134 5.529053 4.883019 4.602873 5.194181 12 C 5.538646 5.654918 4.998409 3.044404 3.762020 13 C 4.247788 5.835385 2.995989 2.351672 3.204038 14 C 3.329701 4.913628 2.858467 1.408159 1.953791 15 C 4.543234 3.621308 2.366032 2.466323 2.532621 16 C 5.050896 2.348233 3.635391 2.791859 2.493132 17 C 6.337260 1.348600 4.094439 4.179089 3.824756 18 C 7.075299 2.374137 3.628781 5.068338 4.832500 19 C 6.737123 3.628665 2.370876 4.898202 4.857746 20 C 5.561397 4.071714 1.374660 3.771104 3.890363 21 C 2.809714 5.814695 2.875759 2.395529 2.693308 22 C 1.772519 6.664408 4.186034 2.866218 2.986354 23 C 1.683464 8.408037 6.604790 4.429262 4.369480 24 C 2.562514 8.545684 6.069331 4.898988 4.877552 25 C 3.992511 9.772182 7.075714 6.358793 6.313464 26 C 4.677516 10.844003 8.429663 7.301320 7.222468 27 C 6.056777 12.021296 9.446259 8.642674 8.556206 28 C 6.763847 12.232911 9.302814 9.136706 9.067585 29 C 6.318062 11.300529 8.099773 8.410619 8.369886 30 C 5.010509 10.043816 6.896160 7.027372 7.002696 31 C 8.187864 13.542140 10.547950 10.561556 10.485014 32 H 8.292812 5.824066 5.459274 5.620250 6.150665 33 H 4.971548 6.042983 5.590920 2.744262 3.457010 34 H 4.758030 2.556716 4.535641 2.447627 1.986691 35 H 8.068825 2.589534 4.541906 6.110779 5.812135 36 H 3.758909 6.099487 2.204399 3.376441 3.655131 37 H 2.416144 9.179049 7.672758 5.200908 5.096738 38 H 4.386998 10.876675 8.813816 7.142796 7.049742 39 H 6.740943 12.874364 10.471651 9.423376 9.320562 40 H 7.154123 11.660223 8.233862 9.044371 9.016325 41 H 4.968017 9.378768 5.957584 6.602533 6.609867 42 H 4.912990 6.233846 2.330897 3.303521 4.067875 43 H 3.882871 6.730071 3.886354 2.530486 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008461 6.936425 6.025745 0.000000 10 N 15.556068 14.364597 13.523061 7.604192 0.000000 11 C 1.359381 1.320890 2.082208 8.014708 15.525421 12 C 1.320980 2.207857 1.346941 6.788533 14.303138 13 C 3.595903 2.433311 1.441865 4.663818 12.100831 14 C 4.352457 3.394960 2.484032 3.781461 11.377362 15 C 4.510341 3.316548 2.958802 4.654370 12.074729 16 C 4.499556 3.864062 3.573940 5.583475 12.923443 17 C 5.218523 4.490880 4.566158 6.620749 13.709284 18 C 5.917958 4.712303 5.055771 6.865257 13.691270 19 C 5.900924 4.252281 4.626068 6.159725 12.927771 20 C 5.221862 3.514912 3.597772 5.055834 12.134908 21 C 5.776498 4.609003 3.770615 2.379216 9.932270 22 C 6.738868 5.839461 4.842591 1.342713 8.902516 23 C 8.442399 7.958577 6.793115 2.305615 7.773698 24 C 8.860354 8.016080 6.988914 1.337479 6.858249 25 C 10.283069 9.326402 8.353557 2.437249 5.387238 26 C 11.269807 10.486239 9.433143 3.716351 4.831590 27 C 12.590462 11.710788 10.702360 4.858548 3.508414 28 C 13.006380 11.901321 11.008732 5.060260 2.592686 29 C 12.168758 10.899099 10.105585 4.217015 3.509969 30 C 10.799958 9.576791 8.754595 2.832118 4.831459 31 C 14.410678 13.253777 12.391439 6.458507 1.162788 32 H 2.152118 2.100019 3.124700 8.967106 16.446409 33 H 2.151397 3.234430 2.133906 6.573353 13.987554 34 H 4.315814 4.223572 3.699987 5.787922 13.147438 35 H 6.751069 5.610423 6.065252 7.792035 14.365926 36 H 6.286677 4.767141 4.184366 2.555303 9.730511 37 H 9.154429 8.852663 7.635402 3.342310 7.711134 38 H 11.110009 10.541075 9.403319 4.075785 5.629977 39 H 13.382113 12.611772 11.555581 5.821387 3.491175 40 H 12.672907 11.249644 10.561544 4.855602 3.493020 41 H 10.215225 8.837777 8.121287 2.471285 5.649726 42 H 4.206809 2.499342 2.052523 4.769282 11.975648 43 H 3.976790 3.231202 2.076998 4.543940 11.803378 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468859 2.518990 0.000000 14 C 4.329803 3.270189 1.550380 0.000000 15 C 4.198991 3.791072 2.563613 1.564061 0.000000 16 C 4.365842 3.996249 3.598153 2.565806 1.398679 17 C 4.873858 5.004121 4.741184 3.836229 2.398350 18 C 5.270695 5.757769 5.121418 4.365880 2.801834 19 C 5.105427 5.598941 4.452016 3.868368 2.432701 20 C 4.557668 4.674411 3.170596 2.590828 1.396211 21 C 5.681504 4.645947 2.492483 1.478950 2.432081 22 C 6.833482 5.512628 3.559808 2.568614 3.622615 23 C 8.808514 7.153129 5.610870 4.727429 5.849891 24 C 9.019171 7.590503 5.664986 4.791373 5.768944 25 C 10.384229 9.015601 6.985625 6.162172 7.046142 26 C 11.485239 9.975928 8.100918 7.294178 8.253468 27 C 12.753508 11.300112 9.338191 8.555373 9.451141 28 C 13.025948 11.746841 9.601549 8.841517 9.606040 29 C 12.072858 10.950518 8.687404 7.940177 8.597099 30 C 10.729139 9.581066 7.346026 6.566394 7.265790 31 C 14.400389 13.154914 10.974593 10.236578 10.960534 32 H 1.081822 3.133745 4.456648 5.287741 4.952581 33 H 3.149691 1.080257 2.848719 3.379786 4.186176 34 H 4.509877 3.769426 3.836431 2.794809 2.180918 35 H 6.060156 6.716299 6.196656 5.451242 3.887519 36 H 5.965113 5.257738 2.898735 2.195585 2.671375 37 H 9.629590 7.865685 6.520567 5.672919 6.812721 38 H 11.452287 9.805858 8.141929 7.339228 8.390368 39 H 13.616164 12.079763 10.216156 9.441194 10.381471 40 H 12.469043 11.496038 9.143269 8.435922 8.970355 41 H 10.032620 9.047237 6.716883 5.958623 6.532727 42 H 3.746792 3.333275 1.087790 2.178472 2.831413 43 H 4.105013 2.764731 1.092612 2.154827 3.495624 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550136 4.681493 4.983434 4.277478 3.001076 22 C 4.499120 5.667984 6.089721 5.494526 4.296880 23 C 6.442838 7.634694 8.234895 7.800551 6.666052 24 C 6.552791 7.635885 8.004997 7.402741 6.310907 25 C 7.859667 8.853697 9.103879 8.440591 7.427506 26 C 8.977774 10.008482 10.352910 9.759659 8.737338 27 C 10.204930 11.172748 11.426866 10.789323 9.824113 28 C 10.446099 11.312543 11.396360 10.664451 9.781889 29 C 9.509260 10.311255 10.280022 9.476410 8.636718 30 C 8.183212 9.042327 9.078548 8.293522 7.384911 31 C 11.806325 12.624885 12.647908 11.896182 11.066449 32 H 5.022076 5.272372 5.523292 5.428303 5.116956 33 H 4.326065 5.477028 6.377075 6.268517 5.258760 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946816 4.857460 4.848493 3.904508 2.692473 37 H 7.301492 8.499901 9.179011 8.815236 7.695050 38 H 9.019207 10.118468 10.600791 10.096725 9.030907 39 H 11.084005 12.076193 12.391161 11.796572 10.819745 40 H 9.927593 10.631908 10.460633 9.592185 8.844621 41 H 7.521685 8.312063 8.234040 7.374938 6.506463 42 H 4.065599 5.020578 5.103199 4.185102 2.930741 43 H 4.462643 5.698605 6.163014 5.501260 4.184363 21 22 23 24 25 21 C 0.000000 22 C 1.381282 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556643 1.471272 0.000000 26 C 6.024455 4.730916 3.021046 2.508281 1.401757 27 C 7.223864 5.989105 4.406319 3.777539 2.421770 28 C 7.419262 6.334525 5.220156 4.265602 2.794553 29 C 6.476057 5.552536 4.974074 3.757574 2.422320 30 C 5.109494 4.168201 3.798906 2.478811 1.402546 31 C 8.799540 7.748792 6.624679 5.695475 4.224450 32 H 6.611484 7.815991 9.849233 10.015195 11.361232 33 H 4.654445 5.272365 6.598172 7.209142 8.653407 34 H 3.878700 4.602952 6.249649 6.589769 7.959929 35 H 6.019785 7.085069 9.179046 8.916680 9.954759 36 H 1.085198 2.089241 4.458332 3.868140 4.927875 37 H 4.836133 3.487113 1.081740 2.240850 2.944377 38 H 6.207536 4.846183 2.715258 2.748223 2.168106 39 H 8.158318 6.877264 5.059310 4.653624 3.405216 40 H 6.957902 6.194856 5.919736 4.625551 3.406416 41 H 4.481220 3.781227 4.074288 2.669579 2.150272 42 H 2.694973 3.885455 6.084808 5.896531 7.092168 43 H 2.764820 3.472584 5.189872 5.367877 6.682474 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493793 13.746043 13.970434 12.973726 11.643879 33 H 9.499373 10.851289 11.413987 10.728248 9.360255 34 H 8.962427 10.244506 10.626185 9.803225 8.457846 35 H 11.199823 12.228310 12.145016 11.012087 9.865009 36 H 6.255158 7.328287 7.317814 6.226011 4.926008 37 H 2.887174 4.220942 5.270306 5.310322 4.321275 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876265 40 H 3.877692 3.412314 2.159669 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293909 9.445290 9.557479 8.540543 7.253084 43 H 7.688796 8.939958 9.300913 8.494364 7.169372 31 32 33 34 35 31 C 0.000000 32 H 15.331227 0.000000 33 H 12.832380 4.165752 0.000000 34 H 12.012977 5.238322 3.875531 0.000000 35 H 13.353423 6.165257 7.358959 4.263651 0.000000 36 H 8.635610 6.801045 5.435401 4.512408 5.832402 37 H 6.602096 10.685742 7.204515 6.998986 10.107985 38 H 4.578071 12.490300 9.225741 8.874441 11.475872 39 H 2.673814 14.627761 11.564833 11.055027 13.193841 40 H 2.675631 13.320085 11.360627 10.321994 11.134815 41 H 4.595068 10.901636 8.938565 7.911013 9.006902 42 H 10.881222 4.589590 3.831009 4.537964 6.141304 43 H 10.675725 5.132805 2.758226 4.520623 7.245872 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610597 2.214498 0.000000 39 H 8.329024 4.661761 2.450542 0.000000 40 H 6.550114 6.335732 4.961955 4.307445 0.000000 41 H 4.118067 4.806497 4.304307 4.960311 2.477937 42 H 2.674587 7.058003 8.465514 10.376863 8.880294 43 H 3.312721 6.017500 7.649378 9.760082 9.028464 41 42 43 41 H 0.000000 42 H 6.517177 0.000000 43 H 6.661751 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148967 0.0583596 0.0551966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5962015331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= -0.000014 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2889 541. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2501. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1955 1839. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 4 cycles NFock= 4 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 -0.000000330 -0.000000018 -0.000000076 2 9 -0.000001377 0.000000779 0.000000602 3 9 0.000000117 -0.000000095 -0.000000092 4 8 -0.000000848 -0.000000057 -0.000000190 5 1 -0.000000920 0.000000151 0.000000029 6 7 -0.000001636 -0.000000537 -0.000000837 7 7 -0.000000909 -0.000000554 -0.000000623 8 7 -0.000000953 -0.000000498 -0.000000633 9 7 0.000000502 -0.000000001 -0.000000037 10 7 0.000002573 0.000000219 0.000000593 11 6 -0.000001371 -0.000000512 -0.000000757 12 6 -0.000001347 -0.000000463 -0.000000702 13 6 -0.000000535 -0.000000461 -0.000000535 14 6 -0.000000499 -0.000000051 -0.000000110 15 6 -0.000000553 0.000000085 0.000000059 16 6 -0.000000909 0.000000384 0.000000262 17 6 -0.000001003 0.000000565 0.000000426 18 6 -0.000000690 0.000000489 0.000000461 19 6 -0.000000303 0.000000502 0.000000302 20 6 -0.000000265 0.000000030 0.000000124 21 6 -0.000000055 -0.000000112 -0.000000091 22 6 0.000000064 0.000000024 0.000000000 23 6 0.000000117 -0.000000036 -0.000000022 24 6 0.000000497 0.000000059 0.000000133 25 6 0.000000956 0.000000092 0.000000210 26 6 0.000000987 0.000000061 0.000000262 27 6 0.000001397 0.000000211 0.000000343 28 6 0.000001787 0.000000143 0.000000434 29 6 0.000001741 0.000000086 0.000000463 30 6 0.000001330 0.000000130 0.000000302 31 6 0.000002245 0.000000158 0.000000437 32 1 -0.000001492 -0.000000547 -0.000000785 33 1 -0.000001431 -0.000000513 -0.000000729 34 1 -0.000001220 0.000000368 0.000000193 35 1 -0.000000728 0.000000769 0.000000681 36 1 0.000000240 -0.000000115 -0.000000050 37 1 0.000000033 0.000000001 0.000000055 38 1 0.000000709 0.000000026 0.000000139 39 1 0.000001446 0.000000118 0.000000316 40 1 0.000002049 0.000000159 0.000000459 41 1 0.000001302 0.000000094 0.000000278 42 1 -0.000000241 -0.000000531 -0.000000585 43 1 -0.000000472 -0.000000602 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000022 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= -3.64D-12 DEPred=-2.05D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00323 0.00497 0.00630 0.01004 Eigenvalues --- 0.01169 0.01469 0.01516 0.01705 0.01787 Eigenvalues --- 0.01804 0.01815 0.01865 0.02035 0.02064 Eigenvalues --- 0.02066 0.02118 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02174 0.02201 0.02207 0.02222 Eigenvalues --- 0.02295 0.02341 0.02402 0.02472 0.02496 Eigenvalues --- 0.02526 0.03758 0.04678 0.04926 0.05118 Eigenvalues --- 0.05494 0.06238 0.06663 0.07177 0.07376 Eigenvalues --- 0.07670 0.08455 0.09406 0.11557 0.12733 Eigenvalues --- 0.14883 0.15585 0.15838 0.15927 0.15946 Eigenvalues --- 0.15998 0.16006 0.16012 0.16019 0.16114 Eigenvalues --- 0.16194 0.16307 0.18566 0.20850 0.22025 Eigenvalues --- 0.22504 0.22954 0.23187 0.23501 0.23726 Eigenvalues --- 0.23897 0.24008 0.24209 0.24724 0.24998 Eigenvalues --- 0.25119 0.25251 0.25340 0.25803 0.26191 Eigenvalues --- 0.27412 0.28245 0.31988 0.33221 0.34247 Eigenvalues --- 0.34417 0.34642 0.34976 0.35224 0.35325 Eigenvalues --- 0.35352 0.35375 0.35446 0.35539 0.35789 Eigenvalues --- 0.35853 0.35961 0.36226 0.36500 0.39650 Eigenvalues --- 0.39922 0.40633 0.41108 0.41731 0.42380 Eigenvalues --- 0.42827 0.43473 0.44737 0.45548 0.45667 Eigenvalues --- 0.46517 0.46636 0.46731 0.47157 0.48658 Eigenvalues --- 0.48990 0.50604 0.51359 0.51819 0.52169 Eigenvalues --- 0.53472 0.54039 0.54240 0.55611 0.57126 Eigenvalues --- 0.59759 0.65717 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.72837049D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40806 0.59194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34958 -0.00000 -0.00000 -0.00000 -0.00000 3.34958 R2 3.18129 -0.00000 0.00000 -0.00000 -0.00000 3.18129 R3 2.54848 0.00000 0.00000 0.00000 0.00000 2.54848 R4 2.59773 0.00000 -0.00000 0.00000 0.00000 2.59773 R5 1.82749 0.00000 0.00000 -0.00000 -0.00000 1.82749 R6 2.66103 0.00000 -0.00000 -0.00000 -0.00000 2.66103 R7 2.56886 -0.00000 -0.00000 0.00000 -0.00000 2.56886 R8 2.49629 0.00000 0.00000 -0.00000 0.00000 2.49629 R9 2.55574 -0.00000 -0.00000 -0.00000 -0.00000 2.55574 R10 2.49612 0.00000 0.00000 -0.00000 0.00000 2.49612 R11 2.54535 -0.00000 -0.00000 -0.00000 -0.00000 2.54535 R12 2.72473 0.00000 0.00000 0.00000 0.00000 2.72473 R13 2.53736 -0.00000 -0.00000 -0.00000 -0.00000 2.53736 R14 2.52747 0.00000 0.00000 0.00000 0.00000 2.52747 R15 2.19735 -0.00000 -0.00000 0.00000 0.00000 2.19735 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92979 0.00000 -0.00000 0.00000 -0.00000 2.92979 R19 2.05563 -0.00000 -0.00000 -0.00000 -0.00000 2.05563 R20 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R21 2.95565 -0.00000 0.00000 0.00000 0.00000 2.95565 R22 2.79481 -0.00000 0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 0.00000 -0.00000 0.00000 -0.00000 2.62170 R26 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.63874 -0.00000 0.00000 0.00000 0.00000 2.63874 R28 2.61779 0.00000 -0.00000 0.00000 0.00000 2.61779 R29 2.06015 0.00000 -0.00000 0.00000 0.00000 2.06016 R30 2.58828 0.00000 0.00000 0.00000 0.00000 2.58828 R31 2.61025 -0.00000 0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R34 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R35 2.78030 0.00000 0.00000 0.00000 0.00000 2.78030 R36 2.64894 0.00000 -0.00000 0.00000 0.00000 2.64894 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61951 -0.00000 -0.00000 0.00000 -0.00000 2.61951 R39 2.04928 0.00000 -0.00000 0.00000 -0.00000 2.04928 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61747 -0.00000 0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90725 0.00000 0.00000 0.00000 0.00000 1.90725 A3 1.78764 -0.00000 -0.00000 -0.00000 -0.00000 1.78764 A4 1.78565 0.00000 0.00000 -0.00000 0.00000 1.78565 A5 1.91554 -0.00000 -0.00000 0.00000 -0.00000 1.91554 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 0.00000 -0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01047 -0.00000 -0.00000 0.00000 -0.00000 2.01047 A10 2.15141 0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12128 0.00000 0.00000 -0.00000 0.00000 2.12128 A12 1.92546 0.00000 0.00000 -0.00000 0.00000 1.92546 A13 2.21612 -0.00000 -0.00000 0.00000 -0.00000 2.21612 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 0.00000 -0.00000 -0.00000 -0.00000 1.95789 A16 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 -0.00000 -0.00000 0.00000 0.00000 1.90756 A18 1.92149 -0.00000 0.00000 -0.00000 0.00000 1.92149 A19 1.88461 0.00000 -0.00000 0.00000 0.00000 1.88461 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.83584 0.00000 0.00000 0.00000 0.00000 1.83584 A22 1.95561 -0.00000 0.00000 -0.00000 -0.00000 1.95561 A23 1.95685 0.00000 0.00000 -0.00000 0.00000 1.95685 A24 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A25 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A26 1.85145 -0.00000 -0.00000 0.00000 -0.00000 1.85145 A27 2.09259 -0.00000 0.00000 -0.00000 0.00000 2.09259 A28 2.12991 0.00000 0.00000 -0.00000 0.00000 2.12991 A29 2.05947 -0.00000 -0.00000 0.00000 -0.00000 2.05947 A30 2.07387 0.00000 -0.00000 -0.00000 -0.00000 2.07387 A31 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A32 2.07087 -0.00000 -0.00000 -0.00000 -0.00000 2.07087 A33 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 A34 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A35 2.12862 0.00000 0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 A37 2.06204 -0.00000 -0.00000 -0.00000 -0.00000 2.06204 A38 2.14254 -0.00000 -0.00000 -0.00000 -0.00000 2.14254 A39 2.07356 -0.00000 -0.00000 -0.00000 -0.00000 2.07356 A40 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 A41 2.08601 -0.00000 -0.00000 -0.00000 -0.00000 2.08601 A42 2.14975 0.00000 0.00000 0.00000 0.00000 2.14975 A43 2.23003 0.00000 0.00000 -0.00000 0.00000 2.23003 A44 2.04147 -0.00000 -0.00000 0.00000 -0.00000 2.04147 A45 2.01168 -0.00000 -0.00000 0.00000 -0.00000 2.01168 A46 1.96692 0.00000 -0.00000 0.00000 0.00000 1.96692 A47 2.19069 0.00000 0.00000 -0.00000 0.00000 2.19069 A48 2.12429 -0.00000 -0.00000 -0.00000 -0.00000 2.12429 A49 1.95051 -0.00000 -0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 0.00000 -0.00000 0.00000 -0.00000 2.09835 A51 2.23430 0.00000 0.00000 -0.00000 0.00000 2.23430 A52 1.99536 -0.00000 -0.00000 -0.00000 -0.00000 1.99536 A53 2.09995 0.00000 -0.00000 0.00000 -0.00000 2.09995 A54 2.18783 0.00000 0.00000 -0.00000 0.00000 2.18783 A55 2.12249 0.00000 0.00000 -0.00000 0.00000 2.12249 A56 2.08024 0.00000 -0.00000 -0.00000 -0.00000 2.08024 A57 2.08045 -0.00000 -0.00000 0.00000 -0.00000 2.08045 A58 2.10496 -0.00000 0.00000 -0.00000 0.00000 2.10496 A59 2.10953 -0.00000 0.00000 0.00000 0.00000 2.10953 A60 2.06869 0.00000 -0.00000 0.00000 -0.00000 2.06869 A61 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A62 2.09890 -0.00000 -0.00000 -0.00000 -0.00000 2.09890 A63 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A64 2.09708 0.00000 -0.00000 0.00000 -0.00000 2.09708 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A67 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A68 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10612 -0.00000 0.00000 -0.00000 0.00000 2.10612 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 0.00000 -0.00000 0.00000 -0.00000 2.09750 A73 3.14186 0.00000 -0.00000 -0.00000 -0.00000 3.14186 A74 3.14132 -0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D4 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D5 -2.88436 0.00000 0.00000 0.00000 0.00000 -2.88436 D6 -0.78197 0.00000 0.00000 0.00000 0.00000 -0.78197 D7 1.29771 -0.00000 -0.00000 0.00000 0.00000 1.29771 D8 0.00212 0.00000 -0.00000 0.00000 -0.00000 0.00212 D9 3.13612 -0.00000 -0.00000 0.00000 0.00000 3.13612 D10 -0.00444 0.00000 0.00000 -0.00000 0.00000 -0.00444 D11 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D12 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D13 -3.11431 0.00000 0.00000 -0.00000 0.00000 -3.11431 D14 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D15 -3.13314 -0.00000 -0.00000 0.00000 -0.00000 -3.13314 D16 0.00546 -0.00000 -0.00000 0.00000 -0.00000 0.00546 D17 -3.13789 -0.00000 -0.00000 0.00000 -0.00000 -3.13789 D18 3.11275 -0.00000 -0.00000 0.00000 -0.00000 3.11275 D19 -0.03060 0.00000 -0.00000 0.00000 0.00000 -0.03060 D20 1.78168 0.00000 -0.00000 0.00000 0.00000 1.78168 D21 -0.33472 0.00000 -0.00000 0.00000 0.00000 -0.33472 D22 -2.41182 0.00000 -0.00000 0.00000 0.00000 -2.41182 D23 -1.32221 -0.00000 -0.00000 0.00000 0.00000 -1.32221 D24 2.84457 0.00000 -0.00000 0.00000 0.00000 2.84457 D25 0.76747 0.00000 -0.00000 0.00000 0.00000 0.76747 D26 0.01006 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D27 -3.07976 -0.00000 -0.00000 -0.00000 -0.00000 -3.07976 D28 -0.00887 0.00000 0.00000 0.00000 0.00000 -0.00887 D29 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D30 1.14106 0.00000 -0.00000 0.00000 0.00000 1.14106 D31 -0.97564 0.00000 -0.00000 0.00000 0.00000 -0.97564 D32 -3.02483 0.00000 0.00000 0.00000 0.00000 -3.02483 D33 -3.05052 -0.00000 0.00000 0.00000 0.00000 -3.05052 D34 1.11596 0.00000 -0.00000 0.00000 0.00000 1.11596 D35 -0.93322 -0.00000 0.00000 0.00000 0.00000 -0.93322 D36 -0.96198 -0.00000 0.00000 0.00000 0.00000 -0.96198 D37 -3.07868 0.00000 -0.00000 0.00000 0.00000 -3.07868 D38 1.15532 0.00000 0.00000 0.00000 0.00000 1.15533 D39 -0.04221 -0.00000 0.00000 -0.00000 0.00000 -0.04221 D40 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D41 2.00227 -0.00000 0.00000 -0.00000 0.00000 2.00227 D42 -1.08531 -0.00000 0.00000 -0.00000 0.00000 -1.08531 D43 -2.18290 0.00000 0.00000 -0.00000 0.00000 -2.18290 D44 1.01271 0.00000 0.00000 -0.00000 0.00000 1.01271 D45 0.11136 -0.00000 -0.00000 -0.00000 -0.00000 0.11136 D46 -3.02605 -0.00000 -0.00000 -0.00000 -0.00000 -3.02605 D47 -1.93285 -0.00000 -0.00000 -0.00000 -0.00000 -1.93285 D48 1.21292 -0.00000 -0.00000 -0.00000 -0.00000 1.21292 D49 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25126 D50 -0.88615 -0.00000 -0.00000 0.00000 -0.00000 -0.88615 D51 -3.11134 -0.00000 -0.00000 0.00000 -0.00000 -3.11134 D52 -0.02732 -0.00000 -0.00000 0.00000 0.00000 -0.02732 D53 -0.02161 0.00000 0.00000 0.00000 0.00000 -0.02161 D54 3.06240 0.00000 0.00000 0.00000 0.00000 3.06240 D55 0.05317 0.00000 0.00000 -0.00000 0.00000 0.05317 D56 -3.12626 0.00000 0.00000 -0.00000 0.00000 -3.12626 D57 -3.03538 0.00000 0.00000 -0.00000 0.00000 -3.03538 D58 0.06837 -0.00000 0.00000 -0.00000 -0.00000 0.06837 D59 3.13911 0.00000 0.00000 -0.00000 0.00000 3.13911 D60 -0.05253 -0.00000 -0.00000 0.00000 -0.00000 -0.05253 D61 0.05289 -0.00000 0.00000 -0.00000 0.00000 0.05289 D62 -3.13876 -0.00000 -0.00000 0.00000 -0.00000 -3.13876 D63 -3.10965 -0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08356 0.00000 0.00000 -0.00000 0.00000 0.08356 D65 0.08272 0.00000 0.00000 -0.00000 0.00000 0.08272 D66 -3.00726 0.00000 0.00000 -0.00000 0.00000 -3.00726 D67 -0.03641 -0.00000 -0.00000 0.00000 -0.00000 -0.03641 D68 3.05106 -0.00000 -0.00000 0.00000 -0.00000 3.05106 D69 3.06408 -0.00000 -0.00000 0.00000 -0.00000 3.06408 D70 -0.03886 0.00000 -0.00000 0.00000 -0.00000 -0.03886 D71 0.07774 -0.00000 0.00000 -0.00000 0.00000 0.07774 D72 -3.12254 0.00000 0.00000 -0.00000 0.00000 -3.12254 D73 -3.06797 -0.00000 0.00000 -0.00000 0.00000 -3.06797 D74 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D75 0.00363 0.00000 -0.00000 -0.00000 -0.00000 0.00363 D76 3.13526 -0.00000 0.00000 -0.00000 0.00000 3.13526 D77 -3.13062 0.00000 -0.00000 -0.00000 -0.00000 -3.13062 D78 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D79 -3.08485 -0.00000 -0.00001 0.00000 -0.00001 -3.08486 D80 0.05706 -0.00000 -0.00001 0.00000 -0.00001 0.05705 D81 0.06726 -0.00000 -0.00001 0.00000 -0.00001 0.06725 D82 -3.07401 -0.00000 -0.00001 0.00000 -0.00001 -3.07402 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00758 -0.00000 -0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D87 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D94 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 -0.00000 0.00000 -3.14077 D102 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.806894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190700 5.353975 7.722233 2 9 0 -0.344833 7.428898 1.436993 3 9 0 2.935651 10.161401 4.811754 4 8 0 2.706426 5.928537 5.037277 5 1 0 1.760058 5.737564 4.981315 6 7 0 5.192283 6.072852 1.649808 7 7 0 4.919169 8.139749 2.529919 8 7 0 4.746625 7.191548 3.478726 9 7 0 1.871501 7.726482 8.747228 10 7 0 -0.085536 9.146165 15.956823 11 6 0 5.184179 7.418276 1.455676 12 6 0 4.908902 5.969562 2.935894 13 6 0 4.399669 7.547557 4.832186 14 6 0 2.895050 7.320949 5.129586 15 6 0 2.003436 8.103096 4.109999 16 6 0 1.188626 7.401883 3.215187 17 6 0 0.434436 8.116902 2.296128 18 6 0 0.418369 9.513076 2.279755 19 6 0 1.252876 10.205013 3.142196 20 6 0 2.035753 9.495619 4.013877 21 6 0 2.541980 7.843265 6.467429 22 6 0 2.191944 7.121707 7.592049 23 6 0 1.765772 5.502068 9.344440 24 6 0 1.638473 6.848679 9.729068 25 6 0 1.271298 7.318830 11.073977 26 6 0 1.086767 6.426597 12.139242 27 6 0 0.737769 6.892174 13.397397 28 6 0 0.568724 8.267724 13.606864 29 6 0 0.753035 9.169397 12.548576 30 6 0 1.101424 8.693333 11.295379 31 6 0 0.208026 8.752044 14.902988 32 1 0 5.385352 7.880979 0.498715 33 1 0 4.813389 5.058903 3.509070 34 1 0 1.163538 6.319289 3.177792 35 1 0 -0.290691 10.011499 1.618456 36 1 0 2.551763 8.921102 6.593231 37 1 0 1.619209 4.619008 9.951800 38 1 0 1.217706 5.359148 11.999967 39 1 0 0.597073 6.197014 14.217613 40 1 0 0.622111 10.233266 12.713578 41 1 0 1.245173 9.382705 10.471144 42 1 0 4.654747 8.595591 4.973073 43 1 0 4.977076 6.932571 5.526590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087910 0.000000 3 F 5.668967 5.442166 0.000000 4 O 2.793758 4.952102 4.245061 0.000000 5 H 2.800932 4.455715 4.580514 0.967065 0.000000 6 N 6.811800 5.704718 5.639727 4.204195 4.794947 7 N 6.493473 5.423054 3.637058 4.009056 4.664741 8 N 5.283633 5.490716 3.725133 2.861239 3.645741 9 N 2.604092 7.644621 4.748600 4.206358 4.260319 10 N 9.347215 14.623327 11.591843 11.721120 11.639869 11 C 7.245135 5.529054 4.883018 4.602873 5.194181 12 C 5.538647 5.654918 4.998409 3.044404 3.762019 13 C 4.247789 5.835385 2.995989 2.351672 3.204038 14 C 3.329701 4.913628 2.858467 1.408159 1.953791 15 C 4.543233 3.621308 2.366032 2.466323 2.532621 16 C 5.050895 2.348233 3.635391 2.791859 2.493131 17 C 6.337258 1.348600 4.094439 4.179089 3.824756 18 C 7.075298 2.374137 3.628781 5.068338 4.832499 19 C 6.737122 3.628665 2.370876 4.898202 4.857745 20 C 5.561396 4.071714 1.374660 3.771104 3.890363 21 C 2.809714 5.814695 2.875759 2.395529 2.693308 22 C 1.772519 6.664407 4.186034 2.866218 2.986353 23 C 1.683464 8.408034 6.604789 4.429262 4.369479 24 C 2.562514 8.545681 6.069331 4.898988 4.877552 25 C 3.992511 9.772178 7.075713 6.358793 6.313463 26 C 4.677516 10.843995 8.429663 7.301320 7.222466 27 C 6.056777 12.021288 9.446258 8.642674 8.556205 28 C 6.763847 12.232906 9.302813 9.136706 9.067584 29 C 6.318062 11.300528 8.099772 8.410619 8.369887 30 C 5.010509 10.043815 6.896158 7.027372 7.002697 31 C 8.187864 13.542134 10.547949 10.561555 10.485013 32 H 8.292813 5.824068 5.459273 5.620250 6.150665 33 H 4.971549 6.042983 5.590919 2.744262 3.457009 34 H 4.758029 2.556716 4.535641 2.447627 1.986690 35 H 8.068824 2.589534 4.541906 6.110779 5.812135 36 H 3.758909 6.099487 2.204399 3.376441 3.655131 37 H 2.416144 9.179046 7.672758 5.200908 5.096737 38 H 4.386999 10.876664 8.813817 7.142797 7.049739 39 H 6.740944 12.874353 10.471652 9.423376 9.320559 40 H 7.154123 11.660224 8.233860 9.044371 9.016327 41 H 4.968017 9.378772 5.957582 6.602533 6.609870 42 H 4.912990 6.233847 2.330897 3.303521 4.067875 43 H 3.882873 6.730071 3.886354 2.530486 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008462 6.936426 6.025746 0.000000 10 N 15.556069 14.364598 13.523062 7.604192 0.000000 11 C 1.359381 1.320890 2.082208 8.014709 15.525422 12 C 1.320980 2.207857 1.346941 6.788533 14.303140 13 C 3.595903 2.433311 1.441865 4.663819 12.100833 14 C 4.352457 3.394960 2.484032 3.781461 11.377361 15 C 4.510340 3.316548 2.958802 4.654368 12.074727 16 C 4.499556 3.864063 3.573941 5.583473 12.923440 17 C 5.218523 4.490881 4.566158 6.620746 13.709279 18 C 5.917958 4.712304 5.055771 6.865255 13.691265 19 C 5.900923 4.252282 4.626068 6.159723 12.927767 20 C 5.221862 3.514912 3.597772 5.055832 12.134906 21 C 5.776498 4.609003 3.770615 2.379216 9.932270 22 C 6.738868 5.839462 4.842592 1.342713 8.902516 23 C 8.442401 7.958578 6.793116 2.305615 7.773698 24 C 8.860356 8.016081 6.988915 1.337479 6.858249 25 C 10.283070 9.326403 8.353558 2.437249 5.387238 26 C 11.269810 10.486242 9.433147 3.716351 4.831590 27 C 12.590466 11.710791 10.702364 4.858548 3.508414 28 C 13.006381 11.901322 11.008733 5.060260 2.592686 29 C 12.168757 10.899098 10.105584 4.217015 3.509969 30 C 10.799957 9.576790 8.754593 2.832117 4.831458 31 C 14.410679 13.253777 12.391441 6.458507 1.162788 32 H 2.152118 2.100019 3.124700 8.967106 16.446410 33 H 2.151397 3.234430 2.133906 6.573354 13.987556 34 H 4.315814 4.223573 3.699988 5.787921 13.147435 35 H 6.751069 5.610424 6.065252 7.792032 14.365920 36 H 6.286677 4.767140 4.184366 2.555303 9.730511 37 H 9.154430 8.852664 7.635403 3.342310 7.711135 38 H 11.110015 10.541080 9.403324 4.075786 5.629977 39 H 13.382118 12.611776 11.555586 5.821387 3.491175 40 H 12.672905 11.249641 10.561541 4.855602 3.493020 41 H 10.215222 8.837773 8.121283 2.471284 5.649726 42 H 4.206809 2.499342 2.052523 4.769283 11.975649 43 H 3.976791 3.231201 2.076998 4.543941 11.803381 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329803 3.270189 1.550380 0.000000 15 C 4.198991 3.791072 2.563613 1.564061 0.000000 16 C 4.365843 3.996248 3.598153 2.565806 1.398679 17 C 4.873858 5.004120 4.741184 3.836229 2.398350 18 C 5.270695 5.757768 5.121418 4.365880 2.801834 19 C 5.105427 5.598940 4.452016 3.868368 2.432701 20 C 4.557667 4.674411 3.170596 2.590828 1.396211 21 C 5.681504 4.645947 2.492483 1.478950 2.432081 22 C 6.833482 5.512629 3.559809 2.568614 3.622614 23 C 8.808516 7.153131 5.610871 4.727430 5.849890 24 C 9.019172 7.590505 5.664987 4.791373 5.768943 25 C 10.384230 9.015602 6.985626 6.162172 7.046140 26 C 11.485242 9.975932 8.100922 7.294178 8.253465 27 C 12.753511 11.300116 9.338195 8.555373 9.451138 28 C 13.025949 11.746843 9.601550 8.841517 9.606038 29 C 12.072857 10.950518 8.687404 7.940176 8.597098 30 C 10.729138 9.581065 7.346025 6.566394 7.265789 31 C 14.400390 13.154915 10.974594 10.236578 10.960532 32 H 1.081822 3.133745 4.456648 5.287741 4.952581 33 H 3.149691 1.080257 2.848719 3.379786 4.186175 34 H 4.509878 3.769426 3.836432 2.794809 2.180918 35 H 6.060157 6.716299 6.196657 5.451242 3.887519 36 H 5.965113 5.257738 2.898735 2.195585 2.671374 37 H 9.629591 7.865686 6.520568 5.672919 6.812719 38 H 11.452291 9.805864 8.141935 7.339229 8.390365 39 H 13.616168 12.079768 10.216161 9.441195 10.381468 40 H 12.469041 11.496037 9.143266 8.435921 8.970354 41 H 10.032617 9.047234 6.716879 5.958621 6.532728 42 H 3.746792 3.333275 1.087790 2.178472 2.831413 43 H 4.105013 2.764731 1.092612 2.154827 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397058 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550136 4.681492 4.983433 4.277477 3.001076 22 C 4.499119 5.667983 6.089720 5.494525 4.296879 23 C 6.442836 7.634692 8.234893 7.800550 6.666051 24 C 6.552789 7.635882 8.004994 7.402739 6.310906 25 C 7.859664 8.853694 9.103876 8.440589 7.427504 26 C 8.977769 10.008475 10.352903 9.759654 8.737336 27 C 10.204925 11.172741 11.426860 10.789318 9.824110 28 C 10.446096 11.312539 11.396356 10.664447 9.781887 29 C 9.509259 10.311253 10.280020 9.476409 8.636717 30 C 8.183212 9.042326 9.078547 8.293521 7.384910 31 C 11.806321 12.624880 12.647903 11.896178 11.066446 32 H 5.022077 5.272373 5.523292 5.428303 5.116956 33 H 4.326064 5.477027 6.377074 6.268516 5.258759 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946816 4.857460 4.848493 3.904507 2.692472 37 H 7.301490 8.499898 9.179009 8.815234 7.695049 38 H 9.019201 10.118459 10.600783 10.096720 9.030904 39 H 11.083998 12.076184 12.391152 11.796566 10.819742 40 H 9.927593 10.631909 10.460633 9.592185 8.844620 41 H 7.521687 8.312066 8.234043 7.374939 6.506463 42 H 4.065600 5.020579 5.103199 4.185102 2.930741 43 H 4.462644 5.698605 6.163014 5.501260 4.184363 21 22 23 24 25 21 C 0.000000 22 C 1.381282 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556644 1.471272 0.000000 26 C 6.024456 4.730916 3.021046 2.508281 1.401757 27 C 7.223864 5.989105 4.406319 3.777539 2.421770 28 C 7.419262 6.334525 5.220157 4.265602 2.794553 29 C 6.476056 5.552536 4.974075 3.757574 2.422320 30 C 5.109493 4.168201 3.798907 2.478811 1.402546 31 C 8.799539 7.748792 6.624679 5.695475 4.224450 32 H 6.611484 7.815992 9.849235 10.015196 11.361233 33 H 4.654445 5.272366 6.598174 7.209144 8.653409 34 H 3.878700 4.602951 6.249647 6.589767 7.959927 35 H 6.019784 7.085068 9.179043 8.916677 9.954755 36 H 1.085198 2.089241 4.458332 3.868140 4.927874 37 H 4.836133 3.487113 1.081740 2.240850 2.944378 38 H 6.207537 4.846184 2.715258 2.748223 2.168106 39 H 8.158318 6.877265 5.059310 4.653624 3.405216 40 H 6.957901 6.194856 5.919737 4.625551 3.406416 41 H 4.481219 3.781227 4.074288 2.669579 2.150272 42 H 2.694973 3.885455 6.084810 5.896532 7.092170 43 H 2.764820 3.472585 5.189874 5.367879 6.682476 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493796 13.746045 13.970435 12.973724 11.643878 33 H 9.499377 10.851293 11.413990 10.728248 9.360255 34 H 8.962422 10.244501 10.626182 9.803225 8.457846 35 H 11.199815 12.228302 12.145010 11.012085 9.865008 36 H 6.255158 7.328287 7.317813 6.226010 4.926007 37 H 2.887174 4.220942 5.270307 5.310323 4.321276 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876265 40 H 3.877692 3.412313 2.159669 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293913 9.445294 9.557481 8.540542 7.253082 43 H 7.688803 8.939964 9.300916 8.494363 7.169371 31 32 33 34 35 31 C 0.000000 32 H 15.331228 0.000000 33 H 12.832382 4.165752 0.000000 34 H 12.012973 5.238324 3.875530 0.000000 35 H 13.353417 6.165257 7.358958 4.263651 0.000000 36 H 8.635609 6.801045 5.435401 4.512408 5.832401 37 H 6.602097 10.685743 7.204517 6.998984 10.107982 38 H 4.578070 12.490304 9.225747 8.874434 11.475862 39 H 2.673814 14.627765 11.564839 11.055020 13.193831 40 H 2.675631 13.320082 11.360625 10.321994 11.134815 41 H 4.595068 10.901633 8.938563 7.911015 9.006905 42 H 10.881223 4.589590 3.831009 4.537965 6.141304 43 H 10.675728 5.132805 2.758226 4.520623 7.245873 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610598 2.214498 0.000000 39 H 8.329025 4.661761 2.450542 0.000000 40 H 6.550112 6.335733 4.961955 4.307445 0.000000 41 H 4.118065 4.806498 4.304307 4.960311 2.477937 42 H 2.674587 7.058004 8.465521 10.376869 8.880290 43 H 3.312721 6.017502 7.649388 9.760090 9.028461 41 42 43 41 H 0.000000 42 H 6.517172 0.000000 43 H 6.661747 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148966 0.0583596 0.0551967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5962490004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1904 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1955 1839. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000330 -0.000000049 -0.000000084 2 9 -0.000001361 0.000000791 0.000000616 3 9 0.000000107 -0.000000103 -0.000000096 4 8 -0.000000820 -0.000000073 -0.000000193 5 1 -0.000000936 0.000000159 0.000000034 6 7 -0.000001637 -0.000000523 -0.000000807 7 7 -0.000000913 -0.000000509 -0.000000650 8 7 -0.000000946 -0.000000500 -0.000000638 9 7 0.000000483 0.000000008 0.000000066 10 7 0.000002576 0.000000215 0.000000583 11 6 -0.000001372 -0.000000529 -0.000000738 12 6 -0.000001350 -0.000000504 -0.000000731 13 6 -0.000000534 -0.000000462 -0.000000545 14 6 -0.000000485 -0.000000087 -0.000000183 15 6 -0.000000549 0.000000107 0.000000065 16 6 -0.000000942 0.000000355 0.000000230 17 6 -0.000001008 0.000000592 0.000000424 18 6 -0.000000655 0.000000563 0.000000502 19 6 -0.000000321 0.000000306 0.000000288 20 6 -0.000000273 0.000000155 0.000000098 21 6 -0.000000038 -0.000000085 -0.000000126 22 6 0.000000042 -0.000000024 0.000000030 23 6 0.000000104 0.000000008 0.000000017 24 6 0.000000503 0.000000021 0.000000133 25 6 0.000000954 0.000000079 0.000000195 26 6 0.000001000 0.000000077 0.000000215 27 6 0.000001418 0.000000111 0.000000317 28 6 0.000001797 0.000000134 0.000000398 29 6 0.000001751 0.000000142 0.000000385 30 6 0.000001334 0.000000090 0.000000283 31 6 0.000002205 0.000000211 0.000000575 32 1 -0.000001492 -0.000000546 -0.000000776 33 1 -0.000001432 -0.000000515 -0.000000727 34 1 -0.000001216 0.000000362 0.000000196 35 1 -0.000000716 0.000000759 0.000000685 36 1 0.000000237 -0.000000068 -0.000000044 37 1 0.000000038 0.000000025 0.000000033 38 1 0.000000720 0.000000046 0.000000154 39 1 0.000001456 0.000000117 0.000000341 40 1 0.000002030 0.000000174 0.000000469 41 1 0.000001285 0.000000095 0.000000283 42 1 -0.000000242 -0.000000512 -0.000000579 43 1 -0.000000474 -0.000000612 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000722 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 0.000000010 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= -2.41D-11 DEPred=-1.81D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00319 0.00500 0.00627 0.01001 Eigenvalues --- 0.01168 0.01477 0.01516 0.01702 0.01788 Eigenvalues --- 0.01805 0.01851 0.01870 0.02035 0.02064 Eigenvalues --- 0.02065 0.02114 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02224 Eigenvalues --- 0.02293 0.02342 0.02403 0.02475 0.02499 Eigenvalues --- 0.02529 0.03742 0.04700 0.04924 0.05211 Eigenvalues --- 0.05495 0.06230 0.06661 0.07119 0.07372 Eigenvalues --- 0.07638 0.08456 0.09413 0.11439 0.12700 Eigenvalues --- 0.14735 0.15644 0.15858 0.15932 0.15944 Eigenvalues --- 0.15998 0.16006 0.16014 0.16020 0.16110 Eigenvalues --- 0.16213 0.16334 0.18600 0.20999 0.22022 Eigenvalues --- 0.22518 0.22942 0.23150 0.23556 0.23733 Eigenvalues --- 0.23899 0.24017 0.24215 0.24755 0.25015 Eigenvalues --- 0.25121 0.25263 0.25349 0.25801 0.26193 Eigenvalues --- 0.27418 0.28246 0.31943 0.33141 0.34219 Eigenvalues --- 0.34430 0.34671 0.34976 0.35224 0.35326 Eigenvalues --- 0.35352 0.35376 0.35445 0.35540 0.35797 Eigenvalues --- 0.35861 0.35951 0.36435 0.36543 0.39693 Eigenvalues --- 0.40031 0.40723 0.41165 0.41709 0.42379 Eigenvalues --- 0.42809 0.43454 0.44777 0.45548 0.45665 Eigenvalues --- 0.46516 0.46658 0.46728 0.47192 0.48635 Eigenvalues --- 0.48957 0.50552 0.51415 0.51793 0.52172 Eigenvalues --- 0.53409 0.54147 0.54229 0.55641 0.57176 Eigenvalues --- 0.59757 0.65610 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.25186150D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68454 0.31546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 0.00000 0.00000 0.00000 0.00000 3.34958 R2 3.18129 0.00000 0.00000 -0.00000 0.00000 3.18129 R3 2.54848 -0.00000 -0.00000 -0.00000 -0.00000 2.54848 R4 2.59773 0.00000 -0.00000 0.00000 0.00000 2.59773 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66103 0.00000 0.00000 0.00000 0.00000 2.66103 R7 2.56886 -0.00000 0.00000 -0.00000 -0.00000 2.56886 R8 2.49629 0.00000 -0.00000 0.00000 0.00000 2.49629 R9 2.55574 0.00000 0.00000 -0.00000 -0.00000 2.55574 R10 2.49612 -0.00000 -0.00000 0.00000 0.00000 2.49612 R11 2.54535 0.00000 0.00000 -0.00000 0.00000 2.54535 R12 2.72473 0.00000 -0.00000 0.00000 0.00000 2.72473 R13 2.53736 -0.00000 0.00000 -0.00000 -0.00000 2.53736 R14 2.52747 0.00000 -0.00000 0.00000 0.00000 2.52747 R15 2.19735 -0.00000 -0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 -0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92979 -0.00000 0.00000 -0.00000 -0.00000 2.92979 R19 2.05563 0.00000 0.00000 -0.00000 0.00000 2.05563 R20 2.06474 0.00000 0.00000 0.00000 0.00000 2.06474 R21 2.95565 -0.00000 -0.00000 0.00000 -0.00000 2.95565 R22 2.79481 0.00000 0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R25 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R27 2.63874 -0.00000 -0.00000 -0.00000 -0.00000 2.63874 R28 2.61779 -0.00000 -0.00000 -0.00000 -0.00000 2.61779 R29 2.06016 -0.00000 -0.00000 -0.00000 -0.00000 2.06016 R30 2.58828 -0.00000 -0.00000 0.00000 0.00000 2.58828 R31 2.61025 0.00000 0.00000 0.00000 0.00000 2.61025 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65740 0.00000 -0.00000 0.00000 0.00000 2.65740 R34 2.04419 0.00000 -0.00000 0.00000 0.00000 2.04419 R35 2.78030 -0.00000 -0.00000 -0.00000 -0.00000 2.78030 R36 2.64894 -0.00000 -0.00000 0.00000 0.00000 2.64894 R37 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R39 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R40 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R42 2.65031 0.00000 0.00000 -0.00000 0.00000 2.65031 R43 2.70211 0.00000 0.00000 -0.00000 0.00000 2.70211 R44 2.61747 0.00000 0.00000 0.00000 0.00000 2.61747 R45 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 0.00000 -0.00000 1.55401 A2 1.90725 -0.00000 -0.00000 0.00000 0.00000 1.90725 A3 1.78764 -0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78565 0.00000 -0.00000 0.00000 0.00000 1.78565 A5 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 0.00000 -0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 -0.00000 0.00000 -0.00000 1.95793 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12128 0.00000 -0.00000 0.00000 0.00000 2.12128 A12 1.92546 0.00000 -0.00000 0.00000 0.00000 1.92546 A13 2.21612 0.00000 0.00000 -0.00000 -0.00000 2.21612 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 0.00000 0.00000 0.00000 0.00000 1.95789 A16 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 -0.00000 -0.00000 0.00000 0.00000 1.90756 A18 1.92149 0.00000 -0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 0.00000 -0.00000 0.00000 0.00000 1.88461 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.83584 -0.00000 -0.00000 0.00000 0.00000 1.83584 A22 1.95561 0.00000 0.00000 -0.00000 -0.00000 1.95561 A23 1.95685 0.00000 -0.00000 -0.00000 -0.00000 1.95685 A24 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A25 1.93220 0.00000 -0.00000 0.00000 0.00000 1.93220 A26 1.85145 0.00000 0.00000 -0.00000 0.00000 1.85145 A27 2.09259 0.00000 -0.00000 0.00000 0.00000 2.09259 A28 2.12991 -0.00000 -0.00000 0.00000 0.00000 2.12991 A29 2.05947 -0.00000 0.00000 -0.00000 -0.00000 2.05947 A30 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A31 2.13705 0.00000 -0.00000 0.00000 0.00000 2.13705 A32 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A33 2.06374 0.00000 -0.00000 0.00000 -0.00000 2.06374 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A35 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A36 2.07738 0.00000 -0.00000 0.00000 -0.00000 2.07738 A37 2.06204 0.00000 0.00000 -0.00000 0.00000 2.06204 A38 2.14254 -0.00000 0.00000 -0.00000 -0.00000 2.14254 A39 2.07356 0.00000 0.00000 -0.00000 0.00000 2.07356 A40 2.04681 0.00000 0.00000 -0.00000 0.00000 2.04681 A41 2.08601 0.00000 0.00000 -0.00000 -0.00000 2.08601 A42 2.14975 -0.00000 -0.00000 0.00000 -0.00000 2.14975 A43 2.23003 0.00000 -0.00000 0.00000 0.00000 2.23003 A44 2.04147 -0.00000 0.00000 -0.00000 -0.00000 2.04147 A45 2.01168 -0.00000 0.00000 -0.00000 -0.00000 2.01168 A46 1.96692 0.00000 -0.00000 0.00000 0.00000 1.96692 A47 2.19069 0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12429 -0.00000 0.00000 -0.00000 -0.00000 2.12429 A49 1.95051 0.00000 0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A51 2.23430 -0.00000 -0.00000 -0.00000 -0.00000 2.23430 A52 1.99536 -0.00000 0.00000 -0.00000 0.00000 1.99536 A53 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A54 2.18783 0.00000 -0.00000 0.00000 -0.00000 2.18783 A55 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A56 2.08024 -0.00000 0.00000 0.00000 0.00000 2.08024 A57 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A58 2.10496 0.00000 -0.00000 -0.00000 -0.00000 2.10496 A59 2.10953 -0.00000 -0.00000 -0.00000 -0.00000 2.10953 A60 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A61 2.08935 0.00000 -0.00000 0.00000 0.00000 2.08935 A62 2.09890 0.00000 0.00000 -0.00000 -0.00000 2.09890 A63 2.09493 -0.00000 -0.00000 0.00000 0.00000 2.09493 A64 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09368 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A67 2.08841 0.00000 -0.00000 0.00000 0.00000 2.08841 A68 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A71 2.07957 0.00000 0.00000 -0.00000 0.00000 2.07957 A72 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D2 3.08074 -0.00000 -0.00000 0.00000 -0.00000 3.08074 D3 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D4 3.13663 0.00000 -0.00000 -0.00000 -0.00000 3.13663 D5 -2.88436 0.00000 -0.00000 0.00000 -0.00000 -2.88436 D6 -0.78197 -0.00000 -0.00000 0.00000 -0.00000 -0.78197 D7 1.29771 -0.00000 -0.00000 0.00000 -0.00000 1.29771 D8 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13612 -0.00000 -0.00000 -0.00000 -0.00000 3.13612 D10 -0.00444 0.00000 -0.00000 0.00000 0.00000 -0.00444 D11 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D12 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D13 -3.11431 -0.00000 -0.00000 -0.00000 -0.00000 -3.11431 D14 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D15 -3.13314 -0.00000 0.00000 -0.00000 -0.00000 -3.13314 D16 0.00546 -0.00000 0.00000 -0.00000 -0.00000 0.00546 D17 -3.13789 0.00000 0.00000 -0.00000 -0.00000 -3.13789 D18 3.11275 0.00000 0.00000 0.00000 0.00000 3.11275 D19 -0.03060 0.00000 -0.00000 0.00000 0.00000 -0.03060 D20 1.78168 0.00000 -0.00000 0.00000 0.00000 1.78168 D21 -0.33472 0.00000 -0.00000 0.00000 0.00000 -0.33472 D22 -2.41182 0.00000 -0.00000 0.00000 0.00000 -2.41182 D23 -1.32221 0.00000 -0.00000 0.00000 0.00000 -1.32221 D24 2.84457 0.00000 -0.00000 0.00000 0.00000 2.84457 D25 0.76747 0.00000 -0.00000 0.00000 0.00000 0.76747 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07976 0.00000 0.00000 -0.00000 0.00000 -3.07976 D28 -0.00887 -0.00000 -0.00000 -0.00000 -0.00000 -0.00887 D29 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D30 1.14106 -0.00000 -0.00000 0.00000 -0.00000 1.14106 D31 -0.97564 -0.00000 -0.00000 0.00000 0.00000 -0.97564 D32 -3.02483 -0.00000 -0.00000 0.00000 -0.00000 -3.02483 D33 -3.05052 -0.00000 -0.00000 -0.00000 -0.00000 -3.05052 D34 1.11596 -0.00000 -0.00000 -0.00000 -0.00000 1.11596 D35 -0.93322 -0.00000 -0.00000 -0.00000 -0.00000 -0.93322 D36 -0.96198 -0.00000 -0.00000 -0.00000 -0.00000 -0.96198 D37 -3.07868 -0.00000 -0.00000 -0.00000 -0.00000 -3.07868 D38 1.15533 -0.00000 -0.00000 -0.00000 -0.00000 1.15533 D39 -0.04221 -0.00000 -0.00000 -0.00000 -0.00000 -0.04221 D40 -3.12978 0.00000 -0.00000 -0.00000 -0.00000 -3.12978 D41 2.00227 -0.00000 -0.00000 -0.00000 -0.00000 2.00227 D42 -1.08531 -0.00000 -0.00000 -0.00000 -0.00000 -1.08531 D43 -2.18290 -0.00000 -0.00000 -0.00000 -0.00000 -2.18290 D44 1.01271 -0.00000 -0.00000 -0.00000 -0.00000 1.01271 D45 0.11136 0.00000 0.00000 -0.00000 0.00000 0.11136 D46 -3.02605 0.00000 0.00000 -0.00000 0.00000 -3.02605 D47 -1.93285 0.00000 0.00000 -0.00000 0.00000 -1.93285 D48 1.21292 0.00000 0.00000 -0.00000 0.00000 1.21292 D49 2.25126 0.00000 0.00000 -0.00000 0.00000 2.25126 D50 -0.88615 0.00000 0.00000 -0.00000 0.00000 -0.88615 D51 -3.11134 0.00000 0.00000 0.00000 0.00000 -3.11134 D52 -0.02732 0.00000 -0.00000 0.00000 0.00000 -0.02732 D53 -0.02161 0.00000 -0.00000 0.00000 0.00000 -0.02161 D54 3.06240 0.00000 -0.00000 0.00000 0.00000 3.06240 D55 0.05317 0.00000 -0.00000 0.00000 0.00000 0.05317 D56 -3.12626 -0.00000 -0.00000 -0.00000 -0.00000 -3.12626 D57 -3.03538 0.00000 -0.00000 0.00000 0.00000 -3.03538 D58 0.06837 -0.00000 0.00000 -0.00000 -0.00000 0.06837 D59 3.13911 -0.00000 -0.00000 0.00000 0.00000 3.13911 D60 -0.05253 -0.00000 0.00000 -0.00000 -0.00000 -0.05253 D61 0.05289 0.00000 -0.00000 0.00000 0.00000 0.05289 D62 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08356 0.00000 -0.00000 0.00000 -0.00000 0.08356 D65 0.08272 -0.00000 -0.00000 0.00000 0.00000 0.08272 D66 -3.00726 0.00000 -0.00000 0.00000 0.00000 -3.00726 D67 -0.03641 0.00000 0.00000 -0.00000 -0.00000 -0.03641 D68 3.05106 -0.00000 0.00000 -0.00000 -0.00000 3.05106 D69 3.06408 -0.00000 0.00000 -0.00000 -0.00000 3.06407 D70 -0.03886 0.00000 0.00000 0.00000 0.00000 -0.03886 D71 0.07774 0.00000 -0.00000 0.00000 -0.00000 0.07774 D72 -3.12254 0.00000 -0.00000 0.00000 -0.00000 -3.12254 D73 -3.06797 0.00000 -0.00000 0.00000 -0.00000 -3.06797 D74 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D75 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00363 D76 3.13526 -0.00000 -0.00000 -0.00000 -0.00000 3.13526 D77 -3.13062 0.00000 0.00000 0.00000 0.00000 -3.13062 D78 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D79 -3.08486 0.00000 0.00000 -0.00000 0.00000 -3.08485 D80 0.05705 0.00000 0.00000 0.00000 0.00000 0.05705 D81 0.06725 0.00000 0.00000 0.00000 0.00000 0.06726 D82 -3.07402 0.00000 0.00000 0.00000 0.00000 -3.07402 D83 -3.13888 -0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00758 0.00000 0.00000 0.00000 0.00000 0.00758 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D90 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13603 -0.00000 -0.00000 -0.00000 -0.00000 3.13603 D94 -0.00405 -0.00000 -0.00000 0.00000 -0.00000 -0.00405 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.017218D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190699 5.353975 7.722233 2 9 0 -0.344832 7.428899 1.436992 3 9 0 2.935651 10.161401 4.811754 4 8 0 2.706425 5.928537 5.037277 5 1 0 1.760057 5.737564 4.981315 6 7 0 5.192283 6.072852 1.649808 7 7 0 4.919170 8.139748 2.529920 8 7 0 4.746625 7.191547 3.478726 9 7 0 1.871500 7.726482 8.747228 10 7 0 -0.085535 9.146165 15.956823 11 6 0 5.184179 7.418276 1.455677 12 6 0 4.908901 5.969561 2.935894 13 6 0 4.399669 7.547556 4.832186 14 6 0 2.895049 7.320949 5.129586 15 6 0 2.003436 8.103096 4.109998 16 6 0 1.188626 7.401883 3.215186 17 6 0 0.434436 8.116903 2.296127 18 6 0 0.418370 9.513077 2.279754 19 6 0 1.252877 10.205013 3.142196 20 6 0 2.035753 9.495619 4.013877 21 6 0 2.541980 7.843265 6.467428 22 6 0 2.191944 7.121707 7.592049 23 6 0 1.765771 5.502068 9.344440 24 6 0 1.638473 6.848679 9.729068 25 6 0 1.271298 7.318830 11.073977 26 6 0 1.086770 6.426597 12.139243 27 6 0 0.737773 6.892174 13.397398 28 6 0 0.568724 8.267724 13.606865 29 6 0 0.753032 9.169396 12.548575 30 6 0 1.101421 8.693333 11.295378 31 6 0 0.208027 8.752044 14.902989 32 1 0 5.385353 7.880979 0.498716 33 1 0 4.813387 5.058902 3.509070 34 1 0 1.163538 6.319290 3.177791 35 1 0 -0.290690 10.011500 1.618455 36 1 0 2.551763 8.921102 6.593232 37 1 0 1.619208 4.619008 9.951800 38 1 0 1.217712 5.359149 11.999969 39 1 0 0.597079 6.197014 14.217614 40 1 0 0.622105 10.233266 12.713577 41 1 0 1.245167 9.382704 10.471143 42 1 0 4.654747 8.595590 4.973073 43 1 0 4.977075 6.932571 5.526590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087911 0.000000 3 F 5.668967 5.442166 0.000000 4 O 2.793758 4.952102 4.245061 0.000000 5 H 2.800933 4.455715 4.580514 0.967065 0.000000 6 N 6.811800 5.704717 5.639727 4.204195 4.794948 7 N 6.493473 5.423054 3.637059 4.009056 4.664742 8 N 5.283633 5.490715 3.725134 2.861239 3.645741 9 N 2.604092 7.644622 4.748600 4.206358 4.260319 10 N 9.347215 14.623328 11.591843 11.721120 11.639869 11 C 7.245135 5.529054 4.883019 4.602874 5.194182 12 C 5.538647 5.654917 4.998409 3.044404 3.762019 13 C 4.247789 5.835385 2.995989 2.351672 3.204038 14 C 3.329701 4.913628 2.858467 1.408159 1.953791 15 C 4.543234 3.621308 2.366032 2.466323 2.532621 16 C 5.050896 2.348233 3.635391 2.791859 2.493131 17 C 6.337259 1.348600 4.094439 4.179089 3.824756 18 C 7.075299 2.374137 3.628781 5.068338 4.832500 19 C 6.737122 3.628665 2.370877 4.898202 4.857745 20 C 5.561396 4.071714 1.374660 3.771104 3.890363 21 C 2.809714 5.814695 2.875759 2.395529 2.693308 22 C 1.772519 6.664407 4.186034 2.866218 2.986354 23 C 1.683464 8.408036 6.604789 4.429262 4.369480 24 C 2.562514 8.545682 6.069330 4.898988 4.877552 25 C 3.992511 9.772179 7.075713 6.358793 6.313464 26 C 4.677516 10.843997 8.429663 7.301320 7.222466 27 C 6.056777 12.021291 9.446258 8.642674 8.556205 28 C 6.763847 12.232907 9.302813 9.136706 9.067585 29 C 6.318062 11.300528 8.099772 8.410619 8.369887 30 C 5.010509 10.043815 6.896158 7.027372 7.002697 31 C 8.187864 13.542136 10.547949 10.561556 10.485013 32 H 8.292814 5.824068 5.459274 5.620251 6.150666 33 H 4.971549 6.042981 5.590919 2.744261 3.457008 34 H 4.758029 2.556716 4.535641 2.447627 1.986690 35 H 8.068824 2.589534 4.541906 6.110779 5.812135 36 H 3.758909 6.099487 2.204399 3.376441 3.655131 37 H 2.416144 9.179047 7.672758 5.200908 5.096737 38 H 4.386999 10.876667 8.813817 7.142797 7.049740 39 H 6.740944 12.874356 10.471651 9.423376 9.320560 40 H 7.154123 11.660223 8.233860 9.044371 9.016326 41 H 4.968017 9.378771 5.957582 6.602533 6.609869 42 H 4.912990 6.233846 2.330897 3.303521 4.067875 43 H 3.882873 6.730071 3.886354 2.530486 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008462 6.936426 6.025746 0.000000 10 N 15.556069 14.364598 13.523062 7.604192 0.000000 11 C 1.359381 1.320890 2.082208 8.014709 15.525422 12 C 1.320980 2.207856 1.346941 6.788533 14.303140 13 C 3.595903 2.433311 1.441865 4.663819 12.100832 14 C 4.352457 3.394961 2.484032 3.781461 11.377362 15 C 4.510340 3.316549 2.958802 4.654369 12.074727 16 C 4.499555 3.864064 3.573940 5.583473 12.923441 17 C 5.218522 4.490881 4.566157 6.620747 13.709280 18 C 5.917957 4.712304 5.055771 6.865255 13.691266 19 C 5.900923 4.252282 4.626068 6.159724 12.927767 20 C 5.221862 3.514912 3.597772 5.055832 12.134906 21 C 5.776498 4.609003 3.770615 2.379216 9.932270 22 C 6.738868 5.839462 4.842592 1.342713 8.902516 23 C 8.442401 7.958578 6.793116 2.305615 7.773698 24 C 8.860356 8.016081 6.988915 1.337479 6.858249 25 C 10.283070 9.326403 8.353558 2.437249 5.387238 26 C 11.269810 10.486242 9.433146 3.716351 4.831590 27 C 12.590465 11.710790 10.702363 4.858548 3.508414 28 C 13.006381 11.901322 11.008733 5.060260 2.592686 29 C 12.168757 10.899098 10.105584 4.217015 3.509969 30 C 10.799957 9.576791 8.754594 2.832117 4.831458 31 C 14.410679 13.253777 12.391440 6.458507 1.162788 32 H 2.152118 2.100019 3.124700 8.967106 16.446410 33 H 2.151397 3.234430 2.133906 6.573354 13.987556 34 H 4.315813 4.223574 3.699987 5.787921 13.147436 35 H 6.751068 5.610424 6.065252 7.792033 14.365921 36 H 6.286677 4.767141 4.184366 2.555303 9.730511 37 H 9.154430 8.852664 7.635403 3.342310 7.711134 38 H 11.110013 10.541079 9.403323 4.075785 5.629977 39 H 13.382117 12.611775 11.555585 5.821387 3.491175 40 H 12.672905 11.249642 10.561542 4.855602 3.493020 41 H 10.215223 8.837774 8.121284 2.471284 5.649726 42 H 4.206809 2.499342 2.052523 4.769283 11.975649 43 H 3.976791 3.231201 2.076998 4.543941 11.803380 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329803 3.270189 1.550380 0.000000 15 C 4.198992 3.791071 2.563613 1.564061 0.000000 16 C 4.365843 3.996248 3.598153 2.565806 1.398679 17 C 4.873858 5.004119 4.741184 3.836229 2.398350 18 C 5.270696 5.757768 5.121418 4.365880 2.801834 19 C 5.105428 5.598940 4.452016 3.868368 2.432701 20 C 4.557668 4.674411 3.170596 2.590828 1.396211 21 C 5.681504 4.645947 2.492483 1.478950 2.432081 22 C 6.833483 5.512629 3.559809 2.568614 3.622614 23 C 8.808516 7.153131 5.610871 4.727430 5.849890 24 C 9.019172 7.590505 5.664987 4.791373 5.768943 25 C 10.384230 9.015602 6.985626 6.162172 7.046141 26 C 11.485242 9.975931 8.100921 7.294178 8.253466 27 C 12.753510 11.300115 9.338194 8.555373 9.451139 28 C 13.025949 11.746842 9.601550 8.841517 9.606038 29 C 12.072858 10.950518 8.687404 7.940176 8.597098 30 C 10.729138 9.581065 7.346025 6.566394 7.265789 31 C 14.400390 13.154915 10.974594 10.236578 10.960532 32 H 1.081822 3.133745 4.456648 5.287741 4.952581 33 H 3.149691 1.080257 2.848719 3.379785 4.186175 34 H 4.509878 3.769425 3.836431 2.794809 2.180918 35 H 6.060157 6.716298 6.196657 5.451242 3.887519 36 H 5.965113 5.257738 2.898735 2.195585 2.671374 37 H 9.629592 7.865686 6.520568 5.672919 6.812720 38 H 11.452290 9.805862 8.141934 7.339229 8.390366 39 H 13.616167 12.079767 10.216159 9.441194 10.381468 40 H 12.469041 11.496037 9.143267 8.435922 8.970354 41 H 10.032618 9.047235 6.716880 5.958622 6.532727 42 H 3.746791 3.333275 1.087790 2.178472 2.831413 43 H 4.105013 2.764732 1.092612 2.154827 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397058 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550136 4.681493 4.983433 4.277477 3.001076 22 C 4.499119 5.667983 6.089720 5.494526 4.296879 23 C 6.442837 7.634692 8.234893 7.800550 6.666052 24 C 6.552790 7.635883 8.004995 7.402739 6.310906 25 C 7.859665 8.853695 9.103876 8.440589 7.427504 26 C 8.977770 10.008477 10.352905 9.759655 8.737336 27 C 10.204926 11.172743 11.426861 10.789319 9.824111 28 C 10.446097 11.312540 11.396357 10.664448 9.781887 29 C 9.509259 10.311253 10.280020 9.476409 8.636717 30 C 8.183212 9.042326 9.078547 8.293521 7.384910 31 C 11.806322 12.624881 12.647904 11.896179 11.066447 32 H 5.022077 5.272374 5.523293 5.428304 5.116957 33 H 4.326063 5.477025 6.377073 6.268516 5.258759 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946816 4.857460 4.848493 3.904507 2.692472 37 H 7.301491 8.499899 9.179009 8.815234 7.695049 38 H 9.019203 10.118462 10.600785 10.096721 9.030905 39 H 11.084000 12.076187 12.391155 11.796568 10.819743 40 H 9.927593 10.631908 10.460633 9.592184 8.844620 41 H 7.521686 8.312065 8.234041 7.374938 6.506463 42 H 4.065599 5.020579 5.103199 4.185102 2.930741 43 H 4.462643 5.698605 6.163014 5.501260 4.184363 21 22 23 24 25 21 C 0.000000 22 C 1.381282 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556643 1.471272 0.000000 26 C 6.024455 4.730916 3.021046 2.508281 1.401757 27 C 7.223864 5.989105 4.406319 3.777539 2.421770 28 C 7.419262 6.334525 5.220157 4.265602 2.794553 29 C 6.476057 5.552536 4.974075 3.757574 2.422320 30 C 5.109493 4.168201 3.798907 2.478811 1.402546 31 C 8.799539 7.748792 6.624679 5.695475 4.224450 32 H 6.611485 7.815992 9.849235 10.015196 11.361233 33 H 4.654444 5.272366 6.598174 7.209144 8.653409 34 H 3.878700 4.602951 6.249648 6.589768 7.959928 35 H 6.019784 7.085068 9.179044 8.916678 9.954756 36 H 1.085198 2.089241 4.458331 3.868140 4.927874 37 H 4.836133 3.487113 1.081740 2.240850 2.944378 38 H 6.207537 4.846184 2.715258 2.748223 2.168106 39 H 8.158318 6.877265 5.059310 4.653624 3.405216 40 H 6.957901 6.194856 5.919737 4.625551 3.406416 41 H 4.481219 3.781227 4.074288 2.669579 2.150272 42 H 2.694973 3.885455 6.084809 5.896532 7.092170 43 H 2.764820 3.472585 5.189874 5.367879 6.682476 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493795 13.746045 13.970435 12.973725 11.643879 33 H 9.499376 10.851293 11.413989 10.728248 9.360255 34 H 8.962423 10.244503 10.626183 9.803225 8.457846 35 H 11.199817 12.228304 12.145011 11.012085 9.865007 36 H 6.255158 7.328287 7.317813 6.226010 4.926008 37 H 2.887174 4.220942 5.270307 5.310323 4.321276 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876265 40 H 3.877692 3.412313 2.159669 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293912 9.445293 9.557480 8.540543 7.253083 43 H 7.688801 8.939963 9.300916 8.494364 7.169372 31 32 33 34 35 31 C 0.000000 32 H 15.331228 0.000000 33 H 12.832382 4.165752 0.000000 34 H 12.012974 5.238324 3.875528 0.000000 35 H 13.353418 6.165258 7.358957 4.263651 0.000000 36 H 8.635609 6.801045 5.435401 4.512408 5.832401 37 H 6.602097 10.685743 7.204517 6.998985 10.107983 38 H 4.578070 12.490303 9.225746 8.874437 11.475865 39 H 2.673814 14.627764 11.564838 11.055022 13.193833 40 H 2.675631 13.320083 11.360626 10.321994 11.134814 41 H 4.595068 10.901634 8.938563 7.911014 9.006904 42 H 10.881223 4.589589 3.831009 4.537964 6.141304 43 H 10.675728 5.132805 2.758227 4.520623 7.245873 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610598 2.214498 0.000000 39 H 8.329025 4.661761 2.450542 0.000000 40 H 6.550113 6.335732 4.961955 4.307445 0.000000 41 H 4.118066 4.806498 4.304307 4.960311 2.477937 42 H 2.674587 7.058004 8.465519 10.376867 8.880291 43 H 3.312721 6.017502 7.649386 9.760088 9.028462 41 42 43 41 H 0.000000 42 H 6.517174 0.000000 43 H 6.661749 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148966 0.0583596 0.0551966 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5962204399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2031 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3081 2931. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 1 cycles NFock= 1 Conv=0.85D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000311 -0.000000035 -0.000000138 2 9 -0.000001373 0.000000784 0.000000618 3 9 0.000000082 -0.000000132 -0.000000124 4 8 -0.000000833 -0.000000076 -0.000000191 5 1 -0.000000915 0.000000167 0.000000041 6 7 -0.000001613 -0.000000546 -0.000000768 7 7 -0.000000988 -0.000000472 -0.000000680 8 7 -0.000000902 -0.000000510 -0.000000663 9 7 0.000000480 0.000000053 0.000000063 10 7 0.000002567 0.000000225 0.000000610 11 6 -0.000001399 -0.000000513 -0.000000722 12 6 -0.000001331 -0.000000533 -0.000000725 13 6 -0.000000525 -0.000000458 -0.000000535 14 6 -0.000000481 -0.000000123 -0.000000205 15 6 -0.000000568 0.000000193 0.000000036 16 6 -0.000000947 0.000000342 0.000000234 17 6 -0.000000998 0.000000599 0.000000438 18 6 -0.000000623 0.000000676 0.000000553 19 6 -0.000000297 0.000000077 0.000000314 20 6 -0.000000281 0.000000251 0.000000053 21 6 -0.000000030 -0.000000059 -0.000000135 22 6 0.000000052 -0.000000053 -0.000000007 23 6 0.000000096 0.000000002 0.000000062 24 6 0.000000489 -0.000000003 0.000000161 25 6 0.000000950 0.000000075 0.000000205 26 6 0.000000942 0.000000066 0.000000221 27 6 0.000001353 0.000000136 0.000000310 28 6 0.000001788 0.000000161 0.000000423 29 6 0.000001799 0.000000127 0.000000434 30 6 0.000001385 0.000000115 0.000000319 31 6 0.000002233 0.000000172 0.000000474 32 1 -0.000001501 -0.000000543 -0.000000778 33 1 -0.000001417 -0.000000506 -0.000000730 34 1 -0.000001212 0.000000357 0.000000200 35 1 -0.000000721 0.000000748 0.000000687 36 1 0.000000236 -0.000000063 -0.000000041 37 1 0.000000037 0.000000005 0.000000046 38 1 0.000000678 0.000000039 0.000000140 39 1 0.000001414 0.000000113 0.000000323 40 1 0.000002076 0.000000164 0.000000471 41 1 0.000001331 0.000000101 0.000000288 42 1 -0.000000244 -0.000000512 -0.000000578 43 1 -0.000000479 -0.000000613 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000066 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 Trust test= 0.00D+00 RLast= 6.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00412 0.00505 0.00648 0.00982 Eigenvalues --- 0.01168 0.01421 0.01515 0.01670 0.01718 Eigenvalues --- 0.01788 0.01812 0.01905 0.02049 0.02064 Eigenvalues --- 0.02070 0.02115 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02186 0.02201 0.02210 0.02263 Eigenvalues --- 0.02342 0.02366 0.02413 0.02463 0.02496 Eigenvalues --- 0.02528 0.03740 0.04697 0.04971 0.05172 Eigenvalues --- 0.05516 0.06263 0.06671 0.07314 0.07384 Eigenvalues --- 0.07609 0.08455 0.09347 0.11460 0.12757 Eigenvalues --- 0.15356 0.15517 0.15770 0.15924 0.15947 Eigenvalues --- 0.15999 0.16006 0.16014 0.16018 0.16109 Eigenvalues --- 0.16136 0.16297 0.18446 0.20738 0.22037 Eigenvalues --- 0.22536 0.22944 0.23107 0.23548 0.23732 Eigenvalues --- 0.23914 0.24036 0.24268 0.24704 0.25008 Eigenvalues --- 0.25139 0.25241 0.25341 0.25814 0.26262 Eigenvalues --- 0.27372 0.28262 0.31830 0.33213 0.34236 Eigenvalues --- 0.34388 0.34633 0.34977 0.35221 0.35328 Eigenvalues --- 0.35356 0.35394 0.35445 0.35541 0.35785 Eigenvalues --- 0.35846 0.35954 0.36174 0.36492 0.39693 Eigenvalues --- 0.39890 0.40917 0.41104 0.41725 0.42388 Eigenvalues --- 0.42990 0.43825 0.44731 0.45571 0.45608 Eigenvalues --- 0.46537 0.46659 0.46743 0.47183 0.48538 Eigenvalues --- 0.48944 0.50455 0.51491 0.52165 0.52228 Eigenvalues --- 0.53413 0.53900 0.54291 0.55644 0.57235 Eigenvalues --- 0.59715 0.65703 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.33584715D-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: 0.07238 0.92762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 0.00000 -0.00000 0.00000 0.00000 3.34958 R2 3.18129 0.00000 -0.00000 0.00000 0.00000 3.18129 R3 2.54848 -0.00000 0.00000 -0.00000 -0.00000 2.54848 R4 2.59773 -0.00000 -0.00000 -0.00000 -0.00000 2.59773 R5 1.82749 0.00000 -0.00000 0.00000 0.00000 1.82749 R6 2.66103 0.00000 -0.00000 0.00000 0.00000 2.66103 R7 2.56886 0.00000 0.00000 -0.00000 0.00000 2.56886 R8 2.49629 -0.00000 -0.00000 0.00000 -0.00000 2.49629 R9 2.55574 0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49612 -0.00000 -0.00000 -0.00000 -0.00000 2.49612 R11 2.54535 -0.00000 -0.00000 0.00000 0.00000 2.54535 R12 2.72473 0.00000 -0.00000 0.00000 0.00000 2.72473 R13 2.53736 0.00000 0.00000 -0.00000 -0.00000 2.53736 R14 2.52747 0.00000 -0.00000 0.00000 0.00000 2.52747 R15 2.19735 0.00000 0.00000 -0.00000 -0.00000 2.19735 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92979 -0.00000 0.00000 -0.00000 -0.00000 2.92979 R19 2.05563 0.00000 -0.00000 0.00000 0.00000 2.05563 R20 2.06474 0.00000 -0.00000 0.00000 0.00000 2.06474 R21 2.95565 0.00000 0.00000 0.00000 0.00000 2.95565 R22 2.79481 0.00000 0.00000 -0.00000 0.00000 2.79481 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63846 -0.00000 -0.00000 0.00000 0.00000 2.63846 R25 2.62170 -0.00000 -0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.63874 -0.00000 0.00000 -0.00000 -0.00000 2.63874 R28 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R29 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06015 R30 2.58828 -0.00000 -0.00000 -0.00000 -0.00000 2.58828 R31 2.61025 0.00000 -0.00000 0.00000 0.00000 2.61025 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65740 0.00000 -0.00000 -0.00000 -0.00000 2.65740 R34 2.04419 0.00000 -0.00000 0.00000 -0.00000 2.04419 R35 2.78030 0.00000 0.00000 -0.00000 -0.00000 2.78030 R36 2.64894 0.00000 -0.00000 -0.00000 -0.00000 2.64894 R37 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R38 2.61951 -0.00000 -0.00000 0.00000 0.00000 2.61951 R39 2.04928 0.00000 -0.00000 0.00000 -0.00000 2.04928 R40 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R42 2.65031 -0.00000 -0.00000 0.00000 0.00000 2.65031 R43 2.70211 -0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61747 -0.00000 -0.00000 0.00000 0.00000 2.61747 R45 2.04945 -0.00000 -0.00000 0.00000 0.00000 2.04945 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90725 -0.00000 -0.00000 -0.00000 -0.00000 1.90725 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78565 -0.00000 -0.00000 0.00000 -0.00000 1.78565 A5 1.91554 0.00000 0.00000 -0.00000 0.00000 1.91554 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 0.00000 -0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01047 0.00000 0.00000 -0.00000 0.00000 2.01047 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12128 -0.00000 -0.00000 0.00000 -0.00000 2.12128 A12 1.92546 -0.00000 -0.00000 0.00000 -0.00000 1.92546 A13 2.21612 0.00000 0.00000 0.00000 0.00000 2.21612 A14 2.14160 0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95789 -0.00000 -0.00000 0.00000 -0.00000 1.95789 A16 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 -0.00000 -0.00000 0.00000 0.00000 1.90756 A18 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 0.00000 -0.00000 0.00000 0.00000 1.88461 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.83584 0.00000 -0.00000 0.00000 0.00000 1.83584 A22 1.95561 -0.00000 0.00000 -0.00000 0.00000 1.95561 A23 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A24 1.93382 -0.00000 0.00000 -0.00000 0.00000 1.93382 A25 1.93220 -0.00000 -0.00000 0.00000 0.00000 1.93220 A26 1.85145 0.00000 -0.00000 -0.00000 -0.00000 1.85145 A27 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A28 2.12991 0.00000 -0.00000 -0.00000 -0.00000 2.12991 A29 2.05947 -0.00000 0.00000 -0.00000 0.00000 2.05947 A30 2.07387 0.00000 -0.00000 0.00000 0.00000 2.07387 A31 2.13705 -0.00000 -0.00000 0.00000 0.00000 2.13705 A32 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A33 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 A34 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12862 -0.00000 -0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 A37 2.06204 -0.00000 -0.00000 0.00000 0.00000 2.06204 A38 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A39 2.07356 0.00000 -0.00000 0.00000 0.00000 2.07356 A40 2.04681 0.00000 -0.00000 0.00000 0.00000 2.04681 A41 2.08601 0.00000 0.00000 0.00000 0.00000 2.08601 A42 2.14975 -0.00000 0.00000 -0.00000 -0.00000 2.14975 A43 2.23003 -0.00000 -0.00000 0.00000 0.00000 2.23003 A44 2.04147 0.00000 0.00000 -0.00000 -0.00000 2.04147 A45 2.01168 0.00000 0.00000 -0.00000 -0.00000 2.01168 A46 1.96692 -0.00000 -0.00000 -0.00000 -0.00000 1.96692 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 A49 1.95051 -0.00000 0.00000 0.00000 0.00000 1.95051 A50 2.09835 0.00000 -0.00000 0.00000 -0.00000 2.09835 A51 2.23430 0.00000 0.00000 -0.00000 0.00000 2.23430 A52 1.99536 -0.00000 -0.00000 -0.00000 -0.00000 1.99536 A53 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A54 2.18783 0.00000 0.00000 0.00000 0.00000 2.18783 A55 2.12249 0.00000 0.00000 -0.00000 0.00000 2.12249 A56 2.08024 0.00000 -0.00000 -0.00000 -0.00000 2.08024 A57 2.08045 -0.00000 -0.00000 0.00000 -0.00000 2.08045 A58 2.10496 -0.00000 0.00000 0.00000 0.00000 2.10496 A59 2.10953 -0.00000 0.00000 -0.00000 0.00000 2.10953 A60 2.06869 0.00000 -0.00000 0.00000 -0.00000 2.06869 A61 2.08935 0.00000 -0.00000 0.00000 0.00000 2.08935 A62 2.09890 -0.00000 0.00000 -0.00000 0.00000 2.09890 A63 2.09493 0.00000 -0.00000 -0.00000 -0.00000 2.09493 A64 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A65 2.09242 -0.00000 -0.00000 0.00000 0.00000 2.09242 A66 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A67 2.08841 0.00000 -0.00000 0.00000 -0.00000 2.08841 A68 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10612 -0.00000 0.00000 -0.00000 0.00000 2.10612 A71 2.07957 -0.00000 -0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 0.00000 -0.00000 0.00000 -0.00000 2.09750 A73 3.14186 0.00000 -0.00000 0.00000 -0.00000 3.14186 A74 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D1 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D4 3.13663 -0.00000 0.00000 -0.00000 0.00000 3.13663 D5 -2.88436 0.00000 0.00000 -0.00000 0.00000 -2.88436 D6 -0.78197 0.00000 0.00000 -0.00000 0.00000 -0.78197 D7 1.29771 -0.00000 0.00000 -0.00000 -0.00000 1.29771 D8 0.00212 0.00000 0.00000 -0.00000 0.00000 0.00212 D9 3.13612 0.00000 0.00000 -0.00000 0.00000 3.13612 D10 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D11 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D12 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D13 -3.11431 0.00000 0.00000 -0.00000 0.00000 -3.11431 D14 0.00101 -0.00000 0.00000 -0.00000 0.00000 0.00101 D15 -3.13314 -0.00000 0.00000 -0.00000 0.00000 -3.13314 D16 0.00546 0.00000 0.00000 -0.00000 0.00000 0.00546 D17 -3.13789 -0.00000 0.00000 0.00000 0.00000 -3.13789 D18 3.11275 -0.00000 -0.00000 0.00000 0.00000 3.11275 D19 -0.03060 -0.00000 -0.00000 0.00000 -0.00000 -0.03060 D20 1.78168 -0.00000 -0.00000 0.00000 -0.00000 1.78168 D21 -0.33472 -0.00000 -0.00000 0.00000 -0.00000 -0.33472 D22 -2.41182 -0.00000 -0.00000 0.00000 -0.00000 -2.41182 D23 -1.32221 -0.00000 -0.00000 0.00000 -0.00000 -1.32221 D24 2.84457 -0.00000 -0.00000 0.00000 -0.00000 2.84457 D25 0.76747 -0.00000 -0.00000 0.00000 -0.00000 0.76747 D26 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D27 -3.07976 -0.00000 -0.00000 -0.00000 -0.00000 -3.07976 D28 -0.00887 0.00000 0.00000 -0.00000 0.00000 -0.00887 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14106 0.00000 0.00000 -0.00000 -0.00000 1.14106 D31 -0.97564 0.00000 -0.00000 -0.00000 -0.00000 -0.97564 D32 -3.02483 0.00000 0.00000 -0.00000 -0.00000 -3.02483 D33 -3.05052 -0.00000 0.00000 -0.00000 -0.00000 -3.05052 D34 1.11596 -0.00000 0.00000 -0.00000 -0.00000 1.11596 D35 -0.93322 -0.00000 0.00000 -0.00000 -0.00000 -0.93322 D36 -0.96198 -0.00000 0.00000 -0.00000 -0.00000 -0.96198 D37 -3.07868 0.00000 0.00000 -0.00000 -0.00000 -3.07868 D38 1.15533 -0.00000 0.00000 -0.00000 -0.00000 1.15532 D39 -0.04221 -0.00000 0.00000 -0.00000 0.00000 -0.04221 D40 -3.12978 -0.00000 0.00000 -0.00000 0.00000 -3.12978 D41 2.00227 0.00000 0.00000 -0.00000 0.00000 2.00227 D42 -1.08531 0.00000 0.00000 -0.00000 0.00000 -1.08531 D43 -2.18290 0.00000 0.00000 -0.00000 0.00000 -2.18290 D44 1.01271 0.00000 0.00000 0.00000 0.00000 1.01271 D45 0.11136 -0.00000 -0.00000 -0.00000 -0.00000 0.11136 D46 -3.02605 -0.00000 -0.00000 -0.00000 -0.00000 -3.02605 D47 -1.93285 -0.00000 -0.00000 -0.00000 -0.00000 -1.93285 D48 1.21292 -0.00000 -0.00000 -0.00000 -0.00000 1.21292 D49 2.25126 -0.00000 -0.00000 -0.00000 -0.00000 2.25126 D50 -0.88615 -0.00000 -0.00000 -0.00000 -0.00000 -0.88615 D51 -3.11134 -0.00000 -0.00000 0.00000 -0.00000 -3.11134 D52 -0.02732 -0.00000 -0.00000 0.00000 -0.00000 -0.02732 D53 -0.02161 -0.00000 -0.00000 0.00000 0.00000 -0.02161 D54 3.06240 0.00000 -0.00000 0.00000 0.00000 3.06240 D55 0.05317 0.00000 -0.00000 0.00000 0.00000 0.05317 D56 -3.12626 0.00000 0.00000 -0.00000 0.00000 -3.12626 D57 -3.03538 0.00000 -0.00000 0.00000 0.00000 -3.03538 D58 0.06837 0.00000 0.00000 -0.00000 0.00000 0.06837 D59 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D60 -0.05253 0.00000 0.00000 -0.00000 -0.00000 -0.05253 D61 0.05289 -0.00000 -0.00000 0.00000 -0.00000 0.05289 D62 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D63 -3.10965 -0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08356 -0.00000 0.00000 0.00000 0.00000 0.08356 D65 0.08272 0.00000 -0.00000 0.00000 0.00000 0.08272 D66 -3.00726 0.00000 -0.00000 0.00000 0.00000 -3.00726 D67 -0.03641 -0.00000 0.00000 -0.00000 -0.00000 -0.03641 D68 3.05106 -0.00000 0.00000 -0.00000 -0.00000 3.05106 D69 3.06407 0.00000 0.00000 -0.00000 -0.00000 3.06407 D70 -0.03886 0.00000 -0.00000 0.00000 -0.00000 -0.03886 D71 0.07774 -0.00000 0.00000 0.00000 0.00000 0.07774 D72 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12254 D73 -3.06797 -0.00000 0.00000 -0.00000 0.00000 -3.06797 D74 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D75 0.00363 0.00000 -0.00000 0.00000 -0.00000 0.00363 D76 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D77 -3.13062 0.00000 -0.00000 0.00000 -0.00000 -3.13062 D78 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D79 -3.08485 -0.00000 -0.00000 -0.00000 -0.00000 -3.08486 D80 0.05705 -0.00000 -0.00000 -0.00000 -0.00000 0.05705 D81 0.06726 -0.00000 -0.00000 -0.00000 -0.00000 0.06725 D82 -3.07402 -0.00000 -0.00000 -0.00000 -0.00000 -3.07402 D83 -3.13888 0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00758 -0.00000 -0.00000 0.00000 -0.00000 0.00758 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00122 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D89 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D93 3.13603 0.00000 0.00000 -0.00000 0.00000 3.13603 D94 -0.00405 0.00000 0.00000 -0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.462695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190700 5.353975 7.722233 2 9 0 -0.344833 7.428898 1.436993 3 9 0 2.935651 10.161401 4.811754 4 8 0 2.706427 5.928537 5.037277 5 1 0 1.760059 5.737564 4.981315 6 7 0 5.192283 6.072852 1.649808 7 7 0 4.919169 8.139748 2.529919 8 7 0 4.746625 7.191548 3.478726 9 7 0 1.871501 7.726482 8.747228 10 7 0 -0.085536 9.146166 15.956822 11 6 0 5.184179 7.418276 1.455676 12 6 0 4.908902 5.969562 2.935893 13 6 0 4.399670 7.547557 4.832186 14 6 0 2.895050 7.320949 5.129586 15 6 0 2.003436 8.103096 4.109999 16 6 0 1.188626 7.401883 3.215187 17 6 0 0.434436 8.116902 2.296128 18 6 0 0.418369 9.513076 2.279755 19 6 0 1.252876 10.205013 3.142197 20 6 0 2.035752 9.495619 4.013877 21 6 0 2.541980 7.843265 6.467429 22 6 0 2.191945 7.121707 7.592049 23 6 0 1.765772 5.502068 9.344440 24 6 0 1.638473 6.848679 9.729068 25 6 0 1.271298 7.318830 11.073977 26 6 0 1.086767 6.426597 12.139242 27 6 0 0.737769 6.892174 13.397397 28 6 0 0.568724 8.267724 13.606864 29 6 0 0.753035 9.169397 12.548576 30 6 0 1.101424 8.693333 11.295379 31 6 0 0.208026 8.752045 14.902988 32 1 0 5.385352 7.880979 0.498715 33 1 0 4.813388 5.058903 3.509070 34 1 0 1.163538 6.319290 3.177792 35 1 0 -0.290692 10.011499 1.618457 36 1 0 2.551763 8.921102 6.593232 37 1 0 1.619209 4.619008 9.951800 38 1 0 1.217706 5.359148 11.999967 39 1 0 0.597073 6.197014 14.217613 40 1 0 0.622110 10.233266 12.713577 41 1 0 1.245173 9.382705 10.471144 42 1 0 4.654747 8.595591 4.973073 43 1 0 4.977076 6.932572 5.526589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087910 0.000000 3 F 5.668967 5.442165 0.000000 4 O 2.793758 4.952102 4.245061 0.000000 5 H 2.800932 4.455715 4.580514 0.967065 0.000000 6 N 6.811800 5.704718 5.639727 4.204195 4.794947 7 N 6.493473 5.423054 3.637059 4.009056 4.664741 8 N 5.283633 5.490716 3.725134 2.861239 3.645741 9 N 2.604092 7.644621 4.748600 4.206358 4.260319 10 N 9.347215 14.623327 11.591843 11.721120 11.639869 11 C 7.245135 5.529054 4.883019 4.602873 5.194182 12 C 5.538647 5.654918 4.998409 3.044404 3.762019 13 C 4.247790 5.835385 2.995989 2.351672 3.204038 14 C 3.329702 4.913628 2.858467 1.408159 1.953791 15 C 4.543233 3.621308 2.366032 2.466323 2.532621 16 C 5.050895 2.348233 3.635391 2.791859 2.493131 17 C 6.337258 1.348600 4.094439 4.179089 3.824756 18 C 7.075298 2.374137 3.628781 5.068338 4.832500 19 C 6.737122 3.628665 2.370876 4.898202 4.857745 20 C 5.561396 4.071714 1.374660 3.771104 3.890363 21 C 2.809714 5.814695 2.875759 2.395529 2.693308 22 C 1.772519 6.664407 4.186034 2.866218 2.986353 23 C 1.683464 8.408034 6.604790 4.429262 4.369479 24 C 2.562514 8.545681 6.069331 4.898988 4.877552 25 C 3.992511 9.772178 7.075713 6.358793 6.313463 26 C 4.677516 10.843995 8.429663 7.301320 7.222466 27 C 6.056778 12.021288 9.446258 8.642674 8.556205 28 C 6.763847 12.232906 9.302813 9.136706 9.067584 29 C 6.318062 11.300527 8.099771 8.410619 8.369887 30 C 5.010509 10.043815 6.896158 7.027372 7.002697 31 C 8.187864 13.542134 10.547949 10.561556 10.485013 32 H 8.292814 5.824068 5.459274 5.620251 6.150666 33 H 4.971549 6.042982 5.590919 2.744261 3.457009 34 H 4.758029 2.556716 4.535641 2.447627 1.986690 35 H 8.068824 2.589534 4.541906 6.110779 5.812135 36 H 3.758909 6.099487 2.204399 3.376441 3.655131 37 H 2.416144 9.179046 7.672758 5.200908 5.096737 38 H 4.386999 10.876664 8.813818 7.142797 7.049739 39 H 6.740944 12.874353 10.471652 9.423376 9.320559 40 H 7.154123 11.660224 8.233860 9.044371 9.016327 41 H 4.968017 9.378772 5.957581 6.602533 6.609870 42 H 4.912991 6.233846 2.330897 3.303521 4.067875 43 H 3.882874 6.730071 3.886354 2.530486 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008462 6.936426 6.025746 0.000000 10 N 15.556069 14.364598 13.523062 7.604192 0.000000 11 C 1.359381 1.320890 2.082208 8.014709 15.525422 12 C 1.320980 2.207856 1.346941 6.788533 14.303140 13 C 3.595903 2.433311 1.441865 4.663819 12.100833 14 C 4.352457 3.394961 2.484032 3.781461 11.377362 15 C 4.510341 3.316549 2.958802 4.654368 12.074727 16 C 4.499556 3.864064 3.573941 5.583473 12.923440 17 C 5.218523 4.490881 4.566158 6.620746 13.709279 18 C 5.917958 4.712304 5.055771 6.865255 13.691264 19 C 5.900924 4.252282 4.626068 6.159723 12.927766 20 C 5.221862 3.514912 3.597772 5.055832 12.134905 21 C 5.776498 4.609003 3.770615 2.379216 9.932270 22 C 6.738869 5.839462 4.842592 1.342713 8.902516 23 C 8.442401 7.958578 6.793117 2.305615 7.773698 24 C 8.860356 8.016082 6.988916 1.337479 6.858249 25 C 10.283071 9.326403 8.353558 2.437249 5.387238 26 C 11.269811 10.486243 9.433147 3.716351 4.831590 27 C 12.590466 11.710791 10.702364 4.858548 3.508414 28 C 13.006381 11.901322 11.008733 5.060260 2.592686 29 C 12.168757 10.899098 10.105584 4.217015 3.509969 30 C 10.799957 9.576790 8.754594 2.832117 4.831459 31 C 14.410679 13.253777 12.391441 6.458507 1.162788 32 H 2.152118 2.100019 3.124700 8.967106 16.446410 33 H 2.151397 3.234430 2.133906 6.573354 13.987556 34 H 4.315814 4.223574 3.699988 5.787921 13.147435 35 H 6.751069 5.610425 6.065252 7.792032 14.365919 36 H 6.286677 4.767141 4.184366 2.555303 9.730511 37 H 9.154431 8.852665 7.635404 3.342310 7.711135 38 H 11.110015 10.541081 9.403325 4.075786 5.629977 39 H 13.382118 12.611777 11.555586 5.821387 3.491175 40 H 12.672905 11.249641 10.561541 4.855602 3.493020 41 H 10.215222 8.837773 8.121283 2.471284 5.649726 42 H 4.206809 2.499342 2.052523 4.769283 11.975649 43 H 3.976791 3.231201 2.076998 4.543942 11.803381 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329803 3.270189 1.550380 0.000000 15 C 4.198992 3.791071 2.563613 1.564061 0.000000 16 C 4.365843 3.996248 3.598153 2.565806 1.398679 17 C 4.873859 5.004120 4.741184 3.836229 2.398350 18 C 5.270696 5.757768 5.121418 4.365880 2.801834 19 C 5.105428 5.598940 4.452016 3.868368 2.432701 20 C 4.557668 4.674411 3.170596 2.590828 1.396211 21 C 5.681504 4.645947 2.492483 1.478950 2.432081 22 C 6.833483 5.512629 3.559809 2.568614 3.622614 23 C 8.808516 7.153131 5.610872 4.727430 5.849890 24 C 9.019173 7.590505 5.664988 4.791373 5.768943 25 C 10.384230 9.015603 6.985627 6.162172 7.046140 26 C 11.485243 9.975932 8.100923 7.294178 8.253465 27 C 12.753511 11.300116 9.338195 8.555373 9.451138 28 C 13.025949 11.746843 9.601550 8.841517 9.606038 29 C 12.072857 10.950518 8.687404 7.940176 8.597097 30 C 10.729138 9.581065 7.346025 6.566394 7.265789 31 C 14.400390 13.154916 10.974595 10.236578 10.960532 32 H 1.081822 3.133745 4.456648 5.287741 4.952581 33 H 3.149691 1.080257 2.848719 3.379785 4.186175 34 H 4.509879 3.769426 3.836432 2.794809 2.180918 35 H 6.060158 6.716298 6.196657 5.451242 3.887519 36 H 5.965113 5.257738 2.898735 2.195585 2.671374 37 H 9.629592 7.865687 6.520569 5.672919 6.812719 38 H 11.452292 9.805864 8.141936 7.339229 8.390365 39 H 13.616168 12.079768 10.216161 9.441195 10.381467 40 H 12.469041 11.496037 9.143266 8.435921 8.970354 41 H 10.032617 9.047234 6.716879 5.958621 6.532727 42 H 3.746791 3.333275 1.087790 2.178472 2.831413 43 H 4.105013 2.764732 1.092612 2.154827 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550136 4.681492 4.983433 4.277477 3.001076 22 C 4.499119 5.667983 6.089719 5.494525 4.296879 23 C 6.442836 7.634692 8.234893 7.800550 6.666051 24 C 6.552789 7.635882 8.004994 7.402738 6.310906 25 C 7.859664 8.853694 9.103875 8.440588 7.427504 26 C 8.977769 10.008475 10.352903 9.759654 8.737335 27 C 10.204925 11.172741 11.426859 10.789318 9.824110 28 C 10.446096 11.312539 11.396355 10.664447 9.781886 29 C 9.509259 10.311253 10.280019 9.476408 8.636716 30 C 8.183211 9.042326 9.078547 8.293521 7.384910 31 C 11.806321 12.624880 12.647902 11.896178 11.066446 32 H 5.022077 5.272374 5.523293 5.428304 5.116957 33 H 4.326063 5.477026 6.377074 6.268516 5.258759 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946816 4.857460 4.848493 3.904507 2.692472 37 H 7.301490 8.499898 9.179009 8.815234 7.695049 38 H 9.019201 10.118459 10.600782 10.096719 9.030904 39 H 11.083999 12.076184 12.391152 11.796566 10.819742 40 H 9.927593 10.631908 10.460633 9.592184 8.844619 41 H 7.521686 8.312066 8.234042 7.374938 6.506463 42 H 4.065599 5.020578 5.103199 4.185101 2.930741 43 H 4.462644 5.698605 6.163014 5.501260 4.184363 21 22 23 24 25 21 C 0.000000 22 C 1.381283 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556644 1.471272 0.000000 26 C 6.024456 4.730916 3.021046 2.508281 1.401757 27 C 7.223864 5.989105 4.406319 3.777539 2.421770 28 C 7.419262 6.334525 5.220157 4.265602 2.794553 29 C 6.476056 5.552536 4.974075 3.757574 2.422320 30 C 5.109493 4.168201 3.798907 2.478811 1.402546 31 C 8.799539 7.748792 6.624679 5.695475 4.224450 32 H 6.611485 7.815992 9.849235 10.015196 11.361233 33 H 4.654444 5.272366 6.598175 7.209144 8.653409 34 H 3.878700 4.602951 6.249647 6.589767 7.959927 35 H 6.019784 7.085068 9.179043 8.916677 9.954755 36 H 1.085198 2.089241 4.458332 3.868140 4.927874 37 H 4.836133 3.487113 1.081740 2.240850 2.944378 38 H 6.207537 4.846184 2.715258 2.748223 2.168106 39 H 8.158318 6.877265 5.059310 4.653624 3.405216 40 H 6.957901 6.194856 5.919737 4.625551 3.406416 41 H 4.481219 3.781227 4.074288 2.669579 2.150272 42 H 2.694973 3.885456 6.084810 5.896533 7.092170 43 H 2.764820 3.472586 5.189875 5.367879 6.682477 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493796 13.746045 13.970435 12.973725 11.643878 33 H 9.499377 10.851293 11.413990 10.728248 9.360254 34 H 8.962422 10.244501 10.626182 9.803225 8.457846 35 H 11.199815 12.228302 12.145010 11.012085 9.865007 36 H 6.255158 7.328287 7.317813 6.226010 4.926007 37 H 2.887174 4.220942 5.270307 5.310323 4.321276 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876265 40 H 3.877692 3.412314 2.159669 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293914 9.445294 9.557481 8.540542 7.253083 43 H 7.688803 8.939965 9.300916 8.494363 7.169371 31 32 33 34 35 31 C 0.000000 32 H 15.331228 0.000000 33 H 12.832382 4.165752 0.000000 34 H 12.012973 5.238324 3.875529 0.000000 35 H 13.353416 6.165258 7.358958 4.263651 0.000000 36 H 8.635609 6.801045 5.435401 4.512408 5.832401 37 H 6.602097 10.685744 7.204517 6.998984 10.107982 38 H 4.578071 12.490305 9.225747 8.874434 11.475861 39 H 2.673814 14.627765 11.564839 11.055020 13.193830 40 H 2.675631 13.320082 11.360625 10.321994 11.134815 41 H 4.595068 10.901633 8.938562 7.911015 9.006905 42 H 10.881224 4.589589 3.831009 4.537964 6.141304 43 H 10.675728 5.132805 2.758227 4.520623 7.245873 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610598 2.214498 0.000000 39 H 8.329025 4.661761 2.450542 0.000000 40 H 6.550112 6.335733 4.961955 4.307445 0.000000 41 H 4.118065 4.806498 4.304307 4.960311 2.477937 42 H 2.674587 7.058005 8.465522 10.376869 8.880290 43 H 3.312721 6.017503 7.649389 9.760090 9.028461 41 42 43 41 H 0.000000 42 H 6.517172 0.000000 43 H 6.661747 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148966 0.0583596 0.0551967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5962175359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2620 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2827 1265. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 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 -0.000000329 -0.000000032 -0.000000092 2 9 -0.000001370 0.000000778 0.000000603 3 9 0.000000095 -0.000000113 -0.000000098 4 8 -0.000000849 -0.000000069 -0.000000190 5 1 -0.000000908 0.000000164 0.000000036 6 7 -0.000001637 -0.000000541 -0.000000783 7 7 -0.000000927 -0.000000483 -0.000000656 8 7 -0.000000929 -0.000000507 -0.000000659 9 7 0.000000483 0.000000007 0.000000066 10 7 0.000002572 0.000000222 0.000000601 11 6 -0.000001372 -0.000000520 -0.000000724 12 6 -0.000001362 -0.000000522 -0.000000730 13 6 -0.000000521 -0.000000455 -0.000000533 14 6 -0.000000496 -0.000000116 -0.000000180 15 6 -0.000000554 0.000000141 0.000000061 16 6 -0.000000939 0.000000352 0.000000233 17 6 -0.000001004 0.000000571 0.000000439 18 6 -0.000000668 0.000000578 0.000000497 19 6 -0.000000293 0.000000322 0.000000318 20 6 -0.000000263 0.000000140 0.000000083 21 6 -0.000000045 -0.000000078 -0.000000090 22 6 0.000000057 -0.000000023 -0.000000022 23 6 0.000000104 0.000000009 0.000000023 24 6 0.000000507 0.000000028 0.000000116 25 6 0.000000952 0.000000069 0.000000206 26 6 0.000001002 0.000000078 0.000000224 27 6 0.000001418 0.000000123 0.000000323 28 6 0.000001792 0.000000149 0.000000409 29 6 0.000001743 0.000000135 0.000000403 30 6 0.000001324 0.000000101 0.000000299 31 6 0.000002222 0.000000186 0.000000509 32 1 -0.000001492 -0.000000542 -0.000000776 33 1 -0.000001429 -0.000000507 -0.000000734 34 1 -0.000001211 0.000000361 0.000000199 35 1 -0.000000720 0.000000761 0.000000678 36 1 0.000000237 -0.000000082 -0.000000047 37 1 0.000000038 0.000000021 0.000000035 38 1 0.000000713 0.000000047 0.000000153 39 1 0.000001450 0.000000119 0.000000334 40 1 0.000002039 0.000000163 0.000000466 41 1 0.000001293 0.000000096 0.000000285 42 1 -0.000000240 -0.000000518 -0.000000577 43 1 -0.000000484 -0.000000612 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000018 RMS 0.000000004 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= -2.91D-11 DEPred=-3.46D-12 R= 8.40D+00 Trust test= 8.40D+00 RLast= 5.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00243 0.00495 0.00678 0.00996 Eigenvalues --- 0.01178 0.01476 0.01514 0.01701 0.01788 Eigenvalues --- 0.01806 0.01856 0.01901 0.02045 0.02064 Eigenvalues --- 0.02071 0.02118 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02242 Eigenvalues --- 0.02301 0.02349 0.02401 0.02478 0.02500 Eigenvalues --- 0.02539 0.03737 0.04705 0.04941 0.05254 Eigenvalues --- 0.05508 0.06224 0.06664 0.07134 0.07365 Eigenvalues --- 0.07584 0.08457 0.09403 0.11428 0.12668 Eigenvalues --- 0.14517 0.15661 0.15864 0.15936 0.15944 Eigenvalues --- 0.15999 0.16006 0.16013 0.16019 0.16100 Eigenvalues --- 0.16200 0.16316 0.18639 0.21086 0.22025 Eigenvalues --- 0.22543 0.22940 0.23123 0.23580 0.23739 Eigenvalues --- 0.23922 0.24036 0.24194 0.24735 0.25031 Eigenvalues --- 0.25134 0.25247 0.25361 0.25794 0.26138 Eigenvalues --- 0.27425 0.28255 0.31932 0.33161 0.34279 Eigenvalues --- 0.34421 0.34679 0.34976 0.35225 0.35327 Eigenvalues --- 0.35355 0.35382 0.35444 0.35542 0.35797 Eigenvalues --- 0.35863 0.35949 0.36430 0.36575 0.39719 Eigenvalues --- 0.40081 0.40835 0.41186 0.41745 0.42380 Eigenvalues --- 0.42796 0.43339 0.44769 0.45544 0.45651 Eigenvalues --- 0.46509 0.46663 0.46704 0.47257 0.48517 Eigenvalues --- 0.48950 0.50604 0.51527 0.51831 0.52200 Eigenvalues --- 0.53396 0.54146 0.54303 0.55684 0.57196 Eigenvalues --- 0.59799 0.65748 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.99399943D-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: 0.99380 0.00620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 -0.00000 -0.00000 -0.00000 -0.00000 3.34958 R2 3.18129 0.00000 -0.00000 0.00000 0.00000 3.18129 R3 2.54848 0.00000 0.00000 0.00000 0.00000 2.54848 R4 2.59773 -0.00000 0.00000 -0.00000 -0.00000 2.59773 R5 1.82749 0.00000 -0.00000 -0.00000 -0.00000 1.82749 R6 2.66103 0.00000 -0.00000 0.00000 0.00000 2.66103 R7 2.56886 0.00000 -0.00000 0.00000 0.00000 2.56886 R8 2.49629 -0.00000 0.00000 -0.00000 -0.00000 2.49629 R9 2.55574 0.00000 -0.00000 0.00000 0.00000 2.55574 R10 2.49612 -0.00000 0.00000 -0.00000 -0.00000 2.49612 R11 2.54535 0.00000 -0.00000 0.00000 0.00000 2.54535 R12 2.72473 0.00000 -0.00000 0.00000 0.00000 2.72473 R13 2.53736 -0.00000 0.00000 0.00000 0.00000 2.53736 R14 2.52747 0.00000 -0.00000 0.00000 0.00000 2.52747 R15 2.19735 0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92979 -0.00000 0.00000 0.00000 0.00000 2.92979 R19 2.05563 0.00000 -0.00000 0.00000 0.00000 2.05563 R20 2.06474 0.00000 -0.00000 -0.00000 -0.00000 2.06474 R21 2.95565 -0.00000 -0.00000 -0.00000 -0.00000 2.95565 R22 2.79481 -0.00000 -0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R25 2.62170 0.00000 -0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R27 2.63874 -0.00000 0.00000 -0.00000 -0.00000 2.63874 R28 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R29 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R30 2.58828 -0.00000 0.00000 -0.00000 -0.00000 2.58828 R31 2.61025 -0.00000 -0.00000 -0.00000 -0.00000 2.61025 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R34 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R35 2.78030 -0.00000 0.00000 0.00000 0.00000 2.78030 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61951 -0.00000 -0.00000 -0.00000 -0.00000 2.61951 R39 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04911 0.00000 -0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61747 -0.00000 -0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A3 1.78764 -0.00000 -0.00000 0.00000 0.00000 1.78764 A4 1.78565 -0.00000 0.00000 -0.00000 -0.00000 1.78565 A5 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 0.00000 -0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 -0.00000 0.00000 0.00000 1.95793 A9 2.01047 0.00000 -0.00000 0.00000 0.00000 2.01047 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A12 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A13 2.21612 0.00000 -0.00000 0.00000 0.00000 2.21612 A14 2.14160 0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95789 -0.00000 0.00000 0.00000 0.00000 1.95789 A16 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 0.00000 -0.00000 0.00000 0.00000 1.90756 A18 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 0.00000 -0.00000 0.00000 0.00000 1.88461 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.83584 0.00000 -0.00000 0.00000 0.00000 1.83584 A22 1.95561 -0.00000 -0.00000 -0.00000 -0.00000 1.95561 A23 1.95685 -0.00000 -0.00000 -0.00000 -0.00000 1.95685 A24 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A25 1.93220 -0.00000 -0.00000 -0.00000 -0.00000 1.93220 A26 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A27 2.09259 -0.00000 -0.00000 -0.00000 -0.00000 2.09259 A28 2.12991 0.00000 0.00000 0.00000 0.00000 2.12991 A29 2.05947 -0.00000 -0.00000 0.00000 0.00000 2.05947 A30 2.07387 -0.00000 -0.00000 0.00000 0.00000 2.07387 A31 2.13705 0.00000 -0.00000 -0.00000 -0.00000 2.13705 A32 2.07087 -0.00000 0.00000 0.00000 0.00000 2.07087 A33 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 A34 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A35 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 A37 2.06204 -0.00000 -0.00000 0.00000 0.00000 2.06204 A38 2.14254 0.00000 -0.00000 0.00000 0.00000 2.14254 A39 2.07356 0.00000 -0.00000 0.00000 0.00000 2.07356 A40 2.04681 -0.00000 -0.00000 0.00000 0.00000 2.04681 A41 2.08601 0.00000 -0.00000 0.00000 0.00000 2.08601 A42 2.14975 -0.00000 0.00000 -0.00000 -0.00000 2.14975 A43 2.23003 -0.00000 -0.00000 -0.00000 -0.00000 2.23003 A44 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 A45 2.01168 0.00000 0.00000 0.00000 0.00000 2.01168 A46 1.96692 0.00000 0.00000 0.00000 0.00000 1.96692 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12429 0.00000 -0.00000 0.00000 0.00000 2.12429 A49 1.95051 -0.00000 -0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A51 2.23430 -0.00000 -0.00000 -0.00000 -0.00000 2.23430 A52 1.99536 -0.00000 0.00000 -0.00000 -0.00000 1.99536 A53 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A54 2.18783 0.00000 -0.00000 -0.00000 -0.00000 2.18783 A55 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A56 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A57 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A58 2.10496 -0.00000 -0.00000 -0.00000 -0.00000 2.10496 A59 2.10953 -0.00000 -0.00000 -0.00000 -0.00000 2.10953 A60 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A61 2.08935 0.00000 -0.00000 -0.00000 -0.00000 2.08935 A62 2.09890 -0.00000 -0.00000 0.00000 0.00000 2.09890 A63 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A64 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A67 2.08841 0.00000 0.00000 -0.00000 -0.00000 2.08841 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A73 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D2 3.08074 -0.00000 -0.00000 -0.00000 -0.00000 3.08074 D3 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D4 3.13663 -0.00000 -0.00000 -0.00000 -0.00000 3.13663 D5 -2.88436 0.00000 -0.00000 -0.00000 -0.00000 -2.88436 D6 -0.78197 -0.00000 -0.00000 -0.00000 -0.00000 -0.78197 D7 1.29771 0.00000 0.00000 -0.00000 -0.00000 1.29771 D8 0.00212 0.00000 -0.00000 0.00000 0.00000 0.00212 D9 3.13612 0.00000 -0.00000 -0.00000 -0.00000 3.13612 D10 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11431 -0.00000 -0.00000 -0.00000 -0.00000 -3.11431 D14 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 D15 -3.13314 0.00000 -0.00000 0.00000 0.00000 -3.13314 D16 0.00546 0.00000 -0.00000 0.00000 0.00000 0.00546 D17 -3.13789 0.00000 -0.00000 0.00000 0.00000 -3.13789 D18 3.11275 0.00000 -0.00000 0.00000 0.00000 3.11275 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33472 0.00000 0.00000 0.00000 0.00000 -0.33472 D22 -2.41182 0.00000 0.00000 0.00000 0.00000 -2.41182 D23 -1.32221 0.00000 0.00000 0.00000 0.00000 -1.32221 D24 2.84457 0.00000 0.00000 0.00000 0.00000 2.84457 D25 0.76747 0.00000 0.00000 0.00000 0.00000 0.76747 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D27 -3.07976 0.00000 0.00000 0.00000 0.00000 -3.07976 D28 -0.00887 0.00000 -0.00000 -0.00000 -0.00000 -0.00887 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14106 0.00000 0.00000 0.00000 0.00000 1.14106 D31 -0.97564 0.00000 0.00000 0.00000 0.00000 -0.97564 D32 -3.02483 0.00000 0.00000 0.00000 0.00000 -3.02483 D33 -3.05052 -0.00000 0.00000 0.00000 0.00000 -3.05052 D34 1.11596 0.00000 0.00000 0.00000 0.00000 1.11596 D35 -0.93322 -0.00000 0.00000 0.00000 0.00000 -0.93322 D36 -0.96198 0.00000 0.00000 0.00000 0.00000 -0.96198 D37 -3.07868 0.00000 0.00000 0.00000 0.00000 -3.07868 D38 1.15532 0.00000 0.00000 0.00000 0.00000 1.15533 D39 -0.04221 -0.00000 -0.00000 -0.00000 -0.00000 -0.04221 D40 -3.12978 -0.00000 -0.00000 -0.00000 -0.00000 -3.12978 D41 2.00227 -0.00000 -0.00000 -0.00000 -0.00000 2.00227 D42 -1.08531 -0.00000 -0.00000 -0.00000 -0.00000 -1.08531 D43 -2.18290 -0.00000 -0.00000 -0.00000 -0.00000 -2.18290 D44 1.01271 -0.00000 -0.00000 -0.00000 -0.00000 1.01271 D45 0.11136 0.00000 0.00000 0.00000 0.00000 0.11136 D46 -3.02605 0.00000 0.00000 0.00000 0.00000 -3.02605 D47 -1.93285 0.00000 0.00000 0.00000 0.00000 -1.93285 D48 1.21292 0.00000 0.00000 0.00000 0.00000 1.21292 D49 2.25126 0.00000 0.00000 0.00000 0.00000 2.25126 D50 -0.88615 0.00000 0.00000 0.00000 0.00000 -0.88615 D51 -3.11134 0.00000 0.00000 0.00000 0.00000 -3.11134 D52 -0.02732 0.00000 0.00000 0.00000 0.00000 -0.02732 D53 -0.02161 -0.00000 -0.00000 -0.00000 -0.00000 -0.02161 D54 3.06240 -0.00000 -0.00000 0.00000 0.00000 3.06240 D55 0.05317 -0.00000 -0.00000 -0.00000 -0.00000 0.05317 D56 -3.12626 -0.00000 -0.00000 -0.00000 -0.00000 -3.12626 D57 -3.03538 -0.00000 -0.00000 -0.00000 -0.00000 -3.03538 D58 0.06837 0.00000 -0.00000 -0.00000 -0.00000 0.06837 D59 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D60 -0.05253 0.00000 0.00000 0.00000 0.00000 -0.05253 D61 0.05289 -0.00000 0.00000 -0.00000 -0.00000 0.05289 D62 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D63 -3.10965 0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08356 0.00000 -0.00000 -0.00000 -0.00000 0.08356 D65 0.08272 -0.00000 -0.00000 -0.00000 -0.00000 0.08272 D66 -3.00726 -0.00000 -0.00000 -0.00000 -0.00000 -3.00726 D67 -0.03641 -0.00000 0.00000 0.00000 0.00000 -0.03641 D68 3.05106 0.00000 0.00000 0.00000 0.00000 3.05106 D69 3.06407 0.00000 0.00000 0.00000 0.00000 3.06408 D70 -0.03886 -0.00000 0.00000 0.00000 0.00000 -0.03886 D71 0.07774 0.00000 -0.00000 -0.00000 -0.00000 0.07774 D72 -3.12254 0.00000 -0.00000 -0.00000 -0.00000 -3.12254 D73 -3.06797 0.00000 -0.00000 -0.00000 -0.00000 -3.06797 D74 0.01494 0.00000 -0.00000 -0.00000 -0.00000 0.01494 D75 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D76 3.13526 -0.00000 -0.00000 -0.00000 -0.00000 3.13526 D77 -3.13062 0.00000 0.00000 0.00000 0.00000 -3.13062 D78 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D79 -3.08486 0.00000 0.00000 0.00000 0.00000 -3.08486 D80 0.05705 0.00000 0.00000 0.00000 0.00000 0.05705 D81 0.06725 0.00000 0.00000 0.00000 0.00000 0.06725 D82 -3.07402 0.00000 0.00000 0.00000 0.00000 -3.07402 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D90 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13603 0.00000 -0.00000 0.00000 0.00000 3.13603 D94 -0.00405 0.00000 -0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D102 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.535459D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6835 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3486 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3747 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4082 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3524 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3469 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4419 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3427 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3375 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5504 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5641 -DE/DX = 0.0 ! ! R22 R(14,21) 1.479 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3962 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3873 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3964 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3853 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3697 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3813 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4062 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4713 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3851 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0385 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2776 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4242 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3102 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7526 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.073 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1457 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1812 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1916 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2664 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5405 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3206 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9746 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7048 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.179 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6399 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2954 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0931 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.98 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6365 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1858 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0484 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1194 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7995 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.7068 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.0805 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8964 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.035 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.999 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8238 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4439 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6522 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2433 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.734 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9609 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0253 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1463 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7584 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.8061 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2735 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5196 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.1718 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7714 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9675 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2607 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.696 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5172 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7127 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7558 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2267 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0162 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3258 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3182 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3536 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.61 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1889 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2011 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6051 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.867 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5273 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7109 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2583 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0308 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1541 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8871 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9588 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6569 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0001 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.343 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6717 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1504 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1779 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0155 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9845 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3863 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5133 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.099 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7155 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2615 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.8033 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.3534 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1215 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6865 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2546 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8512 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2165 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4369 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0578 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5154 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3127 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7877 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3473 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7532 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0829 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1779 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.187 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7573 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9819 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9728 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5763 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4573 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5084 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9689 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3777 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9003 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3097 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.782 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.94 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.4694 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1173 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3954 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1952 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4186 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3234 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7214 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1835 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0709 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0243 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3806 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.38 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.7441 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.4953 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.9879 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.7726 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2667 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5656 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2383 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4628 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0466 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1216 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9144 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.9173 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8578 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0099 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0301 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8376 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1701 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7875 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7393 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.3032 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.086 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8128 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5586 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2267 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4544 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9082 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7815 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8558 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2082 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6372 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3712 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0578 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7493 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2688 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8534 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1284 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8446 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4342 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1373 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.584 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.858 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0697 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1243 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.948 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0465 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9597 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6812 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.232 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.059 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9657 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8544 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1209 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0718 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9671 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9529 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0082 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0206 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9476 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9403 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190700 5.353975 7.722233 2 9 0 -0.344833 7.428898 1.436993 3 9 0 2.935651 10.161401 4.811754 4 8 0 2.706427 5.928537 5.037277 5 1 0 1.760059 5.737564 4.981315 6 7 0 5.192283 6.072852 1.649808 7 7 0 4.919169 8.139748 2.529919 8 7 0 4.746625 7.191548 3.478726 9 7 0 1.871501 7.726482 8.747228 10 7 0 -0.085536 9.146166 15.956822 11 6 0 5.184179 7.418276 1.455676 12 6 0 4.908902 5.969562 2.935893 13 6 0 4.399670 7.547557 4.832186 14 6 0 2.895050 7.320949 5.129586 15 6 0 2.003436 8.103096 4.109999 16 6 0 1.188626 7.401883 3.215187 17 6 0 0.434436 8.116902 2.296128 18 6 0 0.418369 9.513076 2.279755 19 6 0 1.252876 10.205013 3.142197 20 6 0 2.035752 9.495619 4.013877 21 6 0 2.541980 7.843265 6.467429 22 6 0 2.191945 7.121707 7.592049 23 6 0 1.765772 5.502068 9.344440 24 6 0 1.638473 6.848679 9.729068 25 6 0 1.271298 7.318830 11.073977 26 6 0 1.086767 6.426597 12.139242 27 6 0 0.737769 6.892174 13.397397 28 6 0 0.568724 8.267724 13.606864 29 6 0 0.753035 9.169397 12.548576 30 6 0 1.101424 8.693333 11.295379 31 6 0 0.208026 8.752045 14.902988 32 1 0 5.385352 7.880979 0.498715 33 1 0 4.813388 5.058903 3.509070 34 1 0 1.163538 6.319290 3.177792 35 1 0 -0.290692 10.011499 1.618457 36 1 0 2.551763 8.921102 6.593232 37 1 0 1.619209 4.619008 9.951800 38 1 0 1.217706 5.359148 11.999967 39 1 0 0.597073 6.197014 14.217613 40 1 0 0.622110 10.233266 12.713577 41 1 0 1.245173 9.382705 10.471144 42 1 0 4.654747 8.595591 4.973073 43 1 0 4.977076 6.932572 5.526589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087910 0.000000 3 F 5.668967 5.442165 0.000000 4 O 2.793758 4.952102 4.245061 0.000000 5 H 2.800932 4.455715 4.580514 0.967065 0.000000 6 N 6.811800 5.704718 5.639727 4.204195 4.794947 7 N 6.493473 5.423054 3.637059 4.009056 4.664741 8 N 5.283633 5.490716 3.725134 2.861239 3.645741 9 N 2.604092 7.644621 4.748600 4.206358 4.260319 10 N 9.347215 14.623327 11.591843 11.721120 11.639869 11 C 7.245135 5.529054 4.883019 4.602873 5.194182 12 C 5.538647 5.654918 4.998409 3.044404 3.762019 13 C 4.247790 5.835385 2.995989 2.351672 3.204038 14 C 3.329702 4.913628 2.858467 1.408159 1.953791 15 C 4.543233 3.621308 2.366032 2.466323 2.532621 16 C 5.050895 2.348233 3.635391 2.791859 2.493131 17 C 6.337258 1.348600 4.094439 4.179089 3.824756 18 C 7.075298 2.374137 3.628781 5.068338 4.832500 19 C 6.737122 3.628665 2.370876 4.898202 4.857745 20 C 5.561396 4.071714 1.374660 3.771104 3.890363 21 C 2.809714 5.814695 2.875759 2.395529 2.693308 22 C 1.772519 6.664407 4.186034 2.866218 2.986353 23 C 1.683464 8.408034 6.604790 4.429262 4.369479 24 C 2.562514 8.545681 6.069331 4.898988 4.877552 25 C 3.992511 9.772178 7.075713 6.358793 6.313463 26 C 4.677516 10.843995 8.429663 7.301320 7.222466 27 C 6.056778 12.021288 9.446258 8.642674 8.556205 28 C 6.763847 12.232906 9.302813 9.136706 9.067584 29 C 6.318062 11.300527 8.099771 8.410619 8.369887 30 C 5.010509 10.043815 6.896158 7.027372 7.002697 31 C 8.187864 13.542134 10.547949 10.561556 10.485013 32 H 8.292814 5.824068 5.459274 5.620251 6.150666 33 H 4.971549 6.042982 5.590919 2.744261 3.457009 34 H 4.758029 2.556716 4.535641 2.447627 1.986690 35 H 8.068824 2.589534 4.541906 6.110779 5.812135 36 H 3.758909 6.099487 2.204399 3.376441 3.655131 37 H 2.416144 9.179046 7.672758 5.200908 5.096737 38 H 4.386999 10.876664 8.813818 7.142797 7.049739 39 H 6.740944 12.874353 10.471652 9.423376 9.320559 40 H 7.154123 11.660224 8.233860 9.044371 9.016327 41 H 4.968017 9.378772 5.957581 6.602533 6.609870 42 H 4.912991 6.233846 2.330897 3.303521 4.067875 43 H 3.882874 6.730071 3.886354 2.530486 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008462 6.936426 6.025746 0.000000 10 N 15.556069 14.364598 13.523062 7.604192 0.000000 11 C 1.359381 1.320890 2.082208 8.014709 15.525422 12 C 1.320980 2.207856 1.346941 6.788533 14.303140 13 C 3.595903 2.433311 1.441865 4.663819 12.100833 14 C 4.352457 3.394961 2.484032 3.781461 11.377362 15 C 4.510341 3.316549 2.958802 4.654368 12.074727 16 C 4.499556 3.864064 3.573941 5.583473 12.923440 17 C 5.218523 4.490881 4.566158 6.620746 13.709279 18 C 5.917958 4.712304 5.055771 6.865255 13.691264 19 C 5.900924 4.252282 4.626068 6.159723 12.927766 20 C 5.221862 3.514912 3.597772 5.055832 12.134905 21 C 5.776498 4.609003 3.770615 2.379216 9.932270 22 C 6.738869 5.839462 4.842592 1.342713 8.902516 23 C 8.442401 7.958578 6.793117 2.305615 7.773698 24 C 8.860356 8.016082 6.988916 1.337479 6.858249 25 C 10.283071 9.326403 8.353558 2.437249 5.387238 26 C 11.269811 10.486243 9.433147 3.716351 4.831590 27 C 12.590466 11.710791 10.702364 4.858548 3.508414 28 C 13.006381 11.901322 11.008733 5.060260 2.592686 29 C 12.168757 10.899098 10.105584 4.217015 3.509969 30 C 10.799957 9.576790 8.754594 2.832117 4.831459 31 C 14.410679 13.253777 12.391441 6.458507 1.162788 32 H 2.152118 2.100019 3.124700 8.967106 16.446410 33 H 2.151397 3.234430 2.133906 6.573354 13.987556 34 H 4.315814 4.223574 3.699988 5.787921 13.147435 35 H 6.751069 5.610425 6.065252 7.792032 14.365919 36 H 6.286677 4.767141 4.184366 2.555303 9.730511 37 H 9.154431 8.852665 7.635404 3.342310 7.711135 38 H 11.110015 10.541081 9.403325 4.075786 5.629977 39 H 13.382118 12.611777 11.555586 5.821387 3.491175 40 H 12.672905 11.249641 10.561541 4.855602 3.493020 41 H 10.215222 8.837773 8.121283 2.471284 5.649726 42 H 4.206809 2.499342 2.052523 4.769283 11.975649 43 H 3.976791 3.231201 2.076998 4.543942 11.803381 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329803 3.270189 1.550380 0.000000 15 C 4.198992 3.791071 2.563613 1.564061 0.000000 16 C 4.365843 3.996248 3.598153 2.565806 1.398679 17 C 4.873859 5.004120 4.741184 3.836229 2.398350 18 C 5.270696 5.757768 5.121418 4.365880 2.801834 19 C 5.105428 5.598940 4.452016 3.868368 2.432701 20 C 4.557668 4.674411 3.170596 2.590828 1.396211 21 C 5.681504 4.645947 2.492483 1.478950 2.432081 22 C 6.833483 5.512629 3.559809 2.568614 3.622614 23 C 8.808516 7.153131 5.610872 4.727430 5.849890 24 C 9.019173 7.590505 5.664988 4.791373 5.768943 25 C 10.384230 9.015603 6.985627 6.162172 7.046140 26 C 11.485243 9.975932 8.100923 7.294178 8.253465 27 C 12.753511 11.300116 9.338195 8.555373 9.451138 28 C 13.025949 11.746843 9.601550 8.841517 9.606038 29 C 12.072857 10.950518 8.687404 7.940176 8.597097 30 C 10.729138 9.581065 7.346025 6.566394 7.265789 31 C 14.400390 13.154916 10.974595 10.236578 10.960532 32 H 1.081822 3.133745 4.456648 5.287741 4.952581 33 H 3.149691 1.080257 2.848719 3.379785 4.186175 34 H 4.509879 3.769426 3.836432 2.794809 2.180918 35 H 6.060158 6.716298 6.196657 5.451242 3.887519 36 H 5.965113 5.257738 2.898735 2.195585 2.671374 37 H 9.629592 7.865687 6.520569 5.672919 6.812719 38 H 11.452292 9.805864 8.141936 7.339229 8.390365 39 H 13.616168 12.079768 10.216161 9.441195 10.381467 40 H 12.469041 11.496037 9.143266 8.435921 8.970354 41 H 10.032617 9.047234 6.716879 5.958621 6.532727 42 H 3.746791 3.333275 1.087790 2.178472 2.831413 43 H 4.105013 2.764732 1.092612 2.154827 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550136 4.681492 4.983433 4.277477 3.001076 22 C 4.499119 5.667983 6.089719 5.494525 4.296879 23 C 6.442836 7.634692 8.234893 7.800550 6.666051 24 C 6.552789 7.635882 8.004994 7.402738 6.310906 25 C 7.859664 8.853694 9.103875 8.440588 7.427504 26 C 8.977769 10.008475 10.352903 9.759654 8.737335 27 C 10.204925 11.172741 11.426859 10.789318 9.824110 28 C 10.446096 11.312539 11.396355 10.664447 9.781886 29 C 9.509259 10.311253 10.280019 9.476408 8.636716 30 C 8.183211 9.042326 9.078547 8.293521 7.384910 31 C 11.806321 12.624880 12.647902 11.896178 11.066446 32 H 5.022077 5.272374 5.523293 5.428304 5.116957 33 H 4.326063 5.477026 6.377074 6.268516 5.258759 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946816 4.857460 4.848493 3.904507 2.692472 37 H 7.301490 8.499898 9.179009 8.815234 7.695049 38 H 9.019201 10.118459 10.600782 10.096719 9.030904 39 H 11.083999 12.076184 12.391152 11.796566 10.819742 40 H 9.927593 10.631908 10.460633 9.592184 8.844619 41 H 7.521686 8.312066 8.234042 7.374938 6.506463 42 H 4.065599 5.020578 5.103199 4.185101 2.930741 43 H 4.462644 5.698605 6.163014 5.501260 4.184363 21 22 23 24 25 21 C 0.000000 22 C 1.381283 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556644 1.471272 0.000000 26 C 6.024456 4.730916 3.021046 2.508281 1.401757 27 C 7.223864 5.989105 4.406319 3.777539 2.421770 28 C 7.419262 6.334525 5.220157 4.265602 2.794553 29 C 6.476056 5.552536 4.974075 3.757574 2.422320 30 C 5.109493 4.168201 3.798907 2.478811 1.402546 31 C 8.799539 7.748792 6.624679 5.695475 4.224450 32 H 6.611485 7.815992 9.849235 10.015196 11.361233 33 H 4.654444 5.272366 6.598175 7.209144 8.653409 34 H 3.878700 4.602951 6.249647 6.589767 7.959927 35 H 6.019784 7.085068 9.179043 8.916677 9.954755 36 H 1.085198 2.089241 4.458332 3.868140 4.927874 37 H 4.836133 3.487113 1.081740 2.240850 2.944378 38 H 6.207537 4.846184 2.715258 2.748223 2.168106 39 H 8.158318 6.877265 5.059310 4.653624 3.405216 40 H 6.957901 6.194856 5.919737 4.625551 3.406416 41 H 4.481219 3.781227 4.074288 2.669579 2.150272 42 H 2.694973 3.885456 6.084810 5.896533 7.092170 43 H 2.764820 3.472586 5.189875 5.367879 6.682477 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493796 13.746045 13.970435 12.973725 11.643878 33 H 9.499377 10.851293 11.413990 10.728248 9.360254 34 H 8.962422 10.244501 10.626182 9.803225 8.457846 35 H 11.199815 12.228302 12.145010 11.012085 9.865007 36 H 6.255158 7.328287 7.317813 6.226010 4.926007 37 H 2.887174 4.220942 5.270307 5.310323 4.321276 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876265 40 H 3.877692 3.412314 2.159669 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293914 9.445294 9.557481 8.540542 7.253083 43 H 7.688803 8.939965 9.300916 8.494363 7.169371 31 32 33 34 35 31 C 0.000000 32 H 15.331228 0.000000 33 H 12.832382 4.165752 0.000000 34 H 12.012973 5.238324 3.875529 0.000000 35 H 13.353416 6.165258 7.358958 4.263651 0.000000 36 H 8.635609 6.801045 5.435401 4.512408 5.832401 37 H 6.602097 10.685744 7.204517 6.998984 10.107982 38 H 4.578071 12.490305 9.225747 8.874434 11.475861 39 H 2.673814 14.627765 11.564839 11.055020 13.193830 40 H 2.675631 13.320082 11.360625 10.321994 11.134815 41 H 4.595068 10.901633 8.938562 7.911015 9.006905 42 H 10.881224 4.589589 3.831009 4.537964 6.141304 43 H 10.675728 5.132805 2.758227 4.520623 7.245873 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610598 2.214498 0.000000 39 H 8.329025 4.661761 2.450542 0.000000 40 H 6.550112 6.335733 4.961955 4.307445 0.000000 41 H 4.118065 4.806498 4.304307 4.960311 2.477937 42 H 2.674587 7.058005 8.465522 10.376869 8.880290 43 H 3.312721 6.017503 7.649389 9.760090 9.028461 41 42 43 41 H 0.000000 42 H 6.517172 0.000000 43 H 6.661747 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148966 0.0583596 0.0551967 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04391 -24.75496 -24.75080 -19.23583 -14.46916 Alpha occ. eigenvalues -- -14.41048 -14.40023 -14.38411 -14.36865 -10.32652 Alpha occ. eigenvalues -- -10.31571 -10.29748 -10.29608 -10.29396 -10.28956 Alpha occ. eigenvalues -- -10.28256 -10.28107 -10.27580 -10.27331 -10.26921 Alpha occ. eigenvalues -- -10.26112 -10.26068 -10.25188 -10.24917 -10.24838 Alpha occ. eigenvalues -- -10.24521 -10.24061 -10.22814 -10.21925 -10.19319 Alpha occ. eigenvalues -- -8.05907 -6.00526 -6.00153 -5.99975 -1.24149 Alpha occ. eigenvalues -- -1.23087 -1.11225 -1.09497 -1.02597 -0.93914 Alpha occ. eigenvalues -- -0.93420 -0.90844 -0.88851 -0.87093 -0.86040 Alpha occ. eigenvalues -- -0.85672 -0.82664 -0.79350 -0.79233 -0.76500 Alpha occ. eigenvalues -- -0.75500 -0.73802 -0.68916 -0.67825 -0.65153 Alpha occ. eigenvalues -- -0.64895 -0.63268 -0.62394 -0.61933 -0.60958 Alpha occ. eigenvalues -- -0.59559 -0.58267 -0.56534 -0.56153 -0.54599 Alpha occ. eigenvalues -- -0.53812 -0.52954 -0.51711 -0.50859 -0.50696 Alpha occ. eigenvalues -- -0.49236 -0.48322 -0.47617 -0.47222 -0.46888 Alpha occ. eigenvalues -- -0.46766 -0.45555 -0.45436 -0.44833 -0.44441 Alpha occ. eigenvalues -- -0.43762 -0.43458 -0.42972 -0.42506 -0.42309 Alpha occ. eigenvalues -- -0.41869 -0.40024 -0.39664 -0.38490 -0.38367 Alpha occ. eigenvalues -- -0.38216 -0.37700 -0.36874 -0.35754 -0.35272 Alpha occ. eigenvalues -- -0.34656 -0.33581 -0.33392 -0.32572 -0.32103 Alpha occ. eigenvalues -- -0.30601 -0.29598 -0.28925 -0.28099 -0.26900 Alpha occ. eigenvalues -- -0.26362 -0.24172 -0.19348 Alpha virt. eigenvalues -- -0.15816 -0.07738 -0.02795 -0.01822 -0.00117 Alpha virt. eigenvalues -- 0.00405 0.00765 0.01346 0.02672 0.03229 Alpha virt. eigenvalues -- 0.05010 0.06563 0.08627 0.09765 0.10285 Alpha virt. eigenvalues -- 0.10855 0.11980 0.12833 0.13858 0.14030 Alpha virt. eigenvalues -- 0.15060 0.15407 0.15718 0.16420 0.16996 Alpha virt. eigenvalues -- 0.17354 0.17599 0.17822 0.18378 0.19026 Alpha virt. eigenvalues -- 0.20009 0.20423 0.20828 0.21948 0.22217 Alpha virt. eigenvalues -- 0.23007 0.23945 0.24778 0.25572 0.26578 Alpha virt. eigenvalues -- 0.27191 0.28603 0.29285 0.30086 0.30509 Alpha virt. eigenvalues -- 0.32187 0.32609 0.34266 0.34735 0.35364 Alpha virt. eigenvalues -- 0.36174 0.37380 0.38334 0.39866 0.40051 Alpha virt. eigenvalues -- 0.41131 0.43070 0.44434 0.45349 0.46948 Alpha virt. eigenvalues -- 0.47678 0.48396 0.48993 0.49690 0.49977 Alpha virt. eigenvalues -- 0.50501 0.51535 0.52216 0.53260 0.53645 Alpha virt. eigenvalues -- 0.53826 0.54072 0.54690 0.54874 0.55524 Alpha virt. eigenvalues -- 0.56133 0.56432 0.57352 0.57777 0.57939 Alpha virt. eigenvalues -- 0.58691 0.58993 0.59392 0.59580 0.60020 Alpha virt. eigenvalues -- 0.60499 0.61428 0.61799 0.62221 0.62503 Alpha virt. eigenvalues -- 0.63896 0.64234 0.64908 0.65386 0.65640 Alpha virt. eigenvalues -- 0.66192 0.66580 0.66792 0.67197 0.68124 Alpha virt. eigenvalues -- 0.69906 0.70421 0.70585 0.71291 0.72077 Alpha virt. eigenvalues -- 0.72316 0.72921 0.73829 0.74588 0.75665 Alpha virt. eigenvalues -- 0.76025 0.77092 0.77431 0.77616 0.78420 Alpha virt. eigenvalues -- 0.78884 0.79187 0.79639 0.80154 0.80494 Alpha virt. eigenvalues -- 0.81885 0.82353 0.83114 0.83380 0.83551 Alpha virt. eigenvalues -- 0.84003 0.84691 0.85834 0.86183 0.86543 Alpha virt. eigenvalues -- 0.86901 0.87672 0.88007 0.88523 0.88958 Alpha virt. eigenvalues -- 0.89951 0.90178 0.90550 0.91621 0.92409 Alpha virt. eigenvalues -- 0.92811 0.93915 0.94468 0.94970 0.96499 Alpha virt. eigenvalues -- 0.97295 0.98050 0.98898 0.99480 1.00724 Alpha virt. eigenvalues -- 1.01623 1.02634 1.04111 1.05486 1.06282 Alpha virt. eigenvalues -- 1.07783 1.09755 1.11136 1.11460 1.12755 Alpha virt. eigenvalues -- 1.13108 1.15069 1.16103 1.16505 1.18116 Alpha virt. eigenvalues -- 1.19302 1.20092 1.21543 1.22553 1.22630 Alpha virt. eigenvalues -- 1.23886 1.23946 1.24986 1.25522 1.27577 Alpha virt. eigenvalues -- 1.27797 1.29531 1.30046 1.30541 1.31092 Alpha virt. eigenvalues -- 1.31466 1.32890 1.34347 1.35112 1.35480 Alpha virt. eigenvalues -- 1.36390 1.36490 1.37110 1.37471 1.38117 Alpha virt. eigenvalues -- 1.39081 1.39889 1.40978 1.41804 1.42296 Alpha virt. eigenvalues -- 1.43664 1.44351 1.45501 1.46210 1.46939 Alpha virt. eigenvalues -- 1.47453 1.48645 1.49406 1.49819 1.50223 Alpha virt. eigenvalues -- 1.51400 1.51524 1.53099 1.53780 1.54857 Alpha virt. eigenvalues -- 1.57425 1.58282 1.61445 1.62661 1.64084 Alpha virt. eigenvalues -- 1.65988 1.66758 1.68502 1.70195 1.71646 Alpha virt. eigenvalues -- 1.72745 1.74365 1.75435 1.76150 1.76828 Alpha virt. eigenvalues -- 1.77660 1.78177 1.78975 1.79793 1.80642 Alpha virt. eigenvalues -- 1.81349 1.81788 1.82810 1.83175 1.84330 Alpha virt. eigenvalues -- 1.85123 1.86855 1.87610 1.88142 1.88604 Alpha virt. eigenvalues -- 1.89255 1.91072 1.91299 1.91759 1.92039 Alpha virt. eigenvalues -- 1.92836 1.92876 1.94627 1.94986 1.95780 Alpha virt. eigenvalues -- 1.95901 1.96529 1.96897 1.98002 1.99298 Alpha virt. eigenvalues -- 2.00120 2.00923 2.02374 2.02634 2.03202 Alpha virt. eigenvalues -- 2.04689 2.05177 2.05802 2.06461 2.06988 Alpha virt. eigenvalues -- 2.08311 2.09453 2.09945 2.10612 2.11415 Alpha virt. eigenvalues -- 2.12423 2.12782 2.14415 2.15596 2.16803 Alpha virt. eigenvalues -- 2.18614 2.19931 2.21916 2.22708 2.24301 Alpha virt. eigenvalues -- 2.24543 2.25487 2.26490 2.27543 2.27998 Alpha virt. eigenvalues -- 2.28004 2.29357 2.30266 2.30457 2.31256 Alpha virt. eigenvalues -- 2.31867 2.32605 2.34109 2.35169 2.36765 Alpha virt. eigenvalues -- 2.37347 2.38611 2.39207 2.39501 2.40241 Alpha virt. eigenvalues -- 2.42198 2.42860 2.43396 2.43970 2.44883 Alpha virt. eigenvalues -- 2.47010 2.47295 2.48107 2.49048 2.49377 Alpha virt. eigenvalues -- 2.49659 2.50939 2.51598 2.52515 2.52760 Alpha virt. eigenvalues -- 2.54619 2.55405 2.57058 2.58332 2.59366 Alpha virt. eigenvalues -- 2.59621 2.60236 2.61457 2.62280 2.63035 Alpha virt. eigenvalues -- 2.63528 2.64105 2.64305 2.65853 2.66427 Alpha virt. eigenvalues -- 2.66960 2.67994 2.69615 2.69965 2.70865 Alpha virt. eigenvalues -- 2.71957 2.74435 2.76199 2.77034 2.77702 Alpha virt. eigenvalues -- 2.80548 2.81487 2.82435 2.82976 2.83151 Alpha virt. eigenvalues -- 2.84841 2.87286 2.88860 2.90734 2.93864 Alpha virt. eigenvalues -- 2.95212 2.96366 2.97594 2.98479 3.04319 Alpha virt. eigenvalues -- 3.04981 3.06782 3.07124 3.09227 3.12470 Alpha virt. eigenvalues -- 3.14521 3.16605 3.18183 3.19249 3.21083 Alpha virt. eigenvalues -- 3.25533 3.26500 3.30666 3.33130 3.36172 Alpha virt. eigenvalues -- 3.38997 3.41462 3.41970 3.44674 3.44866 Alpha virt. eigenvalues -- 3.48603 3.51422 3.51972 3.57220 3.67735 Alpha virt. eigenvalues -- 3.79414 3.83768 3.94956 4.03741 4.04610 Alpha virt. eigenvalues -- 4.05985 4.08956 4.11959 4.13240 4.15292 Alpha virt. eigenvalues -- 4.15587 4.17654 4.18902 4.22872 4.23331 Alpha virt. eigenvalues -- 4.29090 4.32439 4.34573 4.38568 4.42093 Alpha virt. eigenvalues -- 4.42853 4.43457 4.47414 4.53862 4.62846 Alpha virt. eigenvalues -- 4.65024 4.71407 4.78795 4.90823 5.20571 Alpha virt. eigenvalues -- 5.48368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.185448 -0.000000 -0.000003 0.023028 -0.000974 0.000000 2 F -0.000000 9.112354 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.155534 0.000010 0.000001 0.000000 4 O 0.023028 0.000000 0.000010 8.204178 0.289911 -0.000059 5 H -0.000974 0.000000 0.000001 0.289911 0.372279 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.776963 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068729 8 N -0.000029 -0.000000 -0.000364 -0.002486 -0.000186 -0.075541 9 N -0.074359 -0.000000 -0.000006 0.000235 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000008 0.000001 0.448996 12 C 0.000002 -0.000000 -0.000009 0.004123 -0.000326 0.503722 13 C -0.000049 0.000000 -0.003580 -0.067630 0.008136 0.005678 14 C -0.002060 -0.000020 -0.001998 0.199065 -0.024659 -0.000043 15 C 0.000880 0.004393 -0.062891 -0.035728 -0.006015 -0.000087 16 C -0.000035 -0.042128 0.002025 -0.003676 0.004660 -0.000194 17 C -0.000009 0.272258 0.000156 0.000881 0.000014 -0.000009 18 C 0.000001 -0.042774 0.001847 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004070 -0.039000 -0.000078 0.000006 0.000001 20 C -0.000067 0.000028 0.237493 0.002489 0.000375 0.000009 21 C -0.073222 0.000000 -0.003000 -0.056181 -0.003693 -0.000000 22 C 0.265284 0.000000 0.000858 -0.007690 0.001168 0.000000 23 C 0.316946 0.000000 0.000000 0.000627 -0.000142 0.000000 24 C -0.070222 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001879 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000128 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.040860 33 H 0.000037 -0.000000 0.000000 0.004324 -0.000159 -0.029484 34 H -0.000060 -0.000939 -0.000016 0.007068 0.001083 0.000002 35 H -0.000000 0.000309 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004162 -0.000000 0.019347 0.002646 -0.000028 -0.000000 37 H -0.027210 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000081 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013665 0.002871 -0.000191 -0.000177 43 H 0.001012 -0.000000 0.000154 -0.001373 -0.000273 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.074359 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000364 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002486 0.000235 0.000000 0.000008 0.004123 5 H 0.000001 -0.000186 0.000005 0.000000 0.000001 -0.000326 6 N -0.068729 -0.075541 -0.000000 0.000000 0.448996 0.503722 7 N 6.799545 0.281985 -0.000000 0.000000 0.467295 -0.104034 8 N 0.281985 6.742672 0.000000 0.000000 -0.114728 0.376587 9 N -0.000000 0.000000 6.938261 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.741973 0.000000 0.000000 11 C 0.467295 -0.114728 0.000000 0.000000 4.717413 -0.124675 12 C -0.104034 0.376587 -0.000000 0.000000 -0.124675 4.701821 13 C -0.051566 0.233418 -0.000029 -0.000000 0.008911 -0.041965 14 C -0.001319 -0.044422 0.002695 -0.000000 -0.000078 -0.001810 15 C 0.000822 -0.005877 -0.000091 -0.000000 0.000342 0.000396 16 C -0.000615 0.003786 -0.000001 0.000000 0.000164 0.001667 17 C 0.000027 -0.000120 -0.000000 0.000000 0.000074 0.000017 18 C -0.000038 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000032 -0.000192 -0.000001 0.000000 -0.000010 -0.000010 20 C 0.003506 -0.001979 -0.000020 0.000000 0.000066 -0.000028 21 C -0.000110 0.004738 -0.046103 0.000000 0.000001 0.000276 22 C -0.000001 -0.000002 0.368709 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109662 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464859 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063773 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005044 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000101 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099567 0.000000 0.000000 29 C -0.000000 0.000000 0.000618 -0.000067 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010070 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.889438 0.000000 0.000000 32 H -0.047403 0.005290 -0.000000 0.000000 0.404025 0.005958 33 H 0.003020 -0.040587 -0.000000 0.000000 0.005415 0.391180 34 H -0.000034 0.000126 0.000000 0.000000 -0.000004 0.000536 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000031 0.000731 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003628 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000523 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015069 -0.000000 0.000000 -0.000000 42 H 0.004462 -0.028782 0.000002 0.000000 -0.000046 0.003821 43 H 0.002470 -0.036038 -0.000026 0.000000 -0.000208 -0.001045 13 14 15 16 17 18 1 S -0.000049 -0.002060 0.000880 -0.000035 -0.000009 0.000001 2 F 0.000000 -0.000020 0.004393 -0.042128 0.272258 -0.042774 3 F -0.003580 -0.001998 -0.062891 0.002025 0.000156 0.001847 4 O -0.067630 0.199065 -0.035728 -0.003676 0.000881 -0.000007 5 H 0.008136 -0.024659 -0.006015 0.004660 0.000014 -0.000030 6 N 0.005678 -0.000043 -0.000087 -0.000194 -0.000009 0.000000 7 N -0.051566 -0.001319 0.000822 -0.000615 0.000027 -0.000038 8 N 0.233418 -0.044422 -0.005877 0.003786 -0.000120 0.000030 9 N -0.000029 0.002695 -0.000091 -0.000001 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008911 -0.000078 0.000342 0.000164 0.000074 -0.000003 12 C -0.041965 -0.001810 0.000396 0.001667 0.000017 0.000001 13 C 5.044478 0.339149 -0.076430 -0.006697 -0.000008 -0.000047 14 C 0.339149 5.001456 0.228343 -0.045980 0.004597 -0.000431 15 C -0.076430 0.228343 5.282228 0.429436 -0.026195 -0.015086 16 C -0.006697 -0.045980 0.429436 5.233092 0.485456 -0.083338 17 C -0.000008 0.004597 -0.026195 0.485456 4.525812 0.500590 18 C -0.000047 -0.000431 -0.015086 -0.083338 0.500590 5.100484 19 C 0.000741 0.008388 -0.073398 -0.061165 -0.023786 0.467429 20 C 0.001048 -0.043953 0.481002 -0.042523 -0.025320 -0.057906 21 C -0.078481 0.364034 -0.070274 0.001686 0.000099 -0.000143 22 C -0.001533 -0.027699 0.001674 0.000191 -0.000005 -0.000003 23 C -0.000001 0.000050 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000165 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000130 0.000003 0.000003 0.000004 0.000001 0.000000 33 H 0.001867 -0.000265 0.000104 0.000044 -0.000000 0.000000 34 H -0.000687 -0.009259 -0.043171 0.359557 -0.016578 0.006118 35 H 0.000000 0.000014 0.000593 0.005359 -0.046247 0.365910 36 H -0.001362 -0.023154 -0.009207 -0.000195 0.000008 -0.000015 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.372792 -0.028881 -0.006359 0.000036 0.000010 -0.000011 43 H 0.387118 -0.039417 0.005650 -0.000003 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000067 -0.073222 0.265284 0.316946 -0.070222 2 F 0.004070 0.000028 0.000000 0.000000 0.000000 0.000000 3 F -0.039000 0.237493 -0.003000 0.000858 0.000000 -0.000000 4 O -0.000078 0.002489 -0.056181 -0.007690 0.000627 0.000025 5 H 0.000006 0.000375 -0.003693 0.001168 -0.000142 -0.000002 6 N 0.000001 0.000009 -0.000000 0.000000 0.000000 0.000000 7 N -0.000032 0.003506 -0.000110 -0.000001 -0.000000 -0.000000 8 N -0.000192 -0.001979 0.004738 -0.000002 -0.000000 -0.000000 9 N -0.000001 -0.000020 -0.046103 0.368709 -0.109662 0.464859 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000010 0.000066 0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000010 -0.000028 0.000276 -0.000003 -0.000000 -0.000000 13 C 0.000741 0.001048 -0.078481 -0.001533 -0.000001 0.000004 14 C 0.008388 -0.043953 0.364034 -0.027699 0.000050 -0.000165 15 C -0.073398 0.481002 -0.070274 0.001674 0.000008 0.000004 16 C -0.061165 -0.042523 0.001686 0.000191 -0.000001 0.000000 17 C -0.023786 -0.025320 0.000099 -0.000005 -0.000000 0.000000 18 C 0.467429 -0.057906 -0.000143 -0.000003 -0.000000 -0.000000 19 C 5.377677 0.577894 0.001255 -0.000015 0.000000 0.000000 20 C 0.577894 4.576004 -0.002618 0.000223 0.000000 0.000000 21 C 0.001255 -0.002618 5.218169 0.453358 0.005082 0.004431 22 C -0.000015 0.000223 0.453358 5.029854 -0.056619 -0.065630 23 C 0.000000 0.000000 0.005082 -0.056619 5.454231 0.441674 24 C 0.000000 0.000000 0.004431 -0.065630 0.441674 4.695362 25 C 0.000000 0.000000 -0.000220 0.012066 -0.069601 0.337968 26 C -0.000000 0.000000 0.000004 -0.000072 -0.016066 -0.044442 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000119 0.006295 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000612 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000207 0.006768 30 C -0.000000 -0.000000 -0.000018 -0.000058 0.011062 -0.041959 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000038 -0.000000 0.000000 0.000000 34 H -0.000118 0.003315 0.000548 -0.000014 -0.000000 -0.000000 35 H -0.031289 0.002912 0.000002 -0.000000 0.000000 0.000000 36 H 0.000162 -0.000356 0.347085 -0.025993 0.000053 0.000434 37 H 0.000000 0.000000 -0.000078 0.002588 0.361375 -0.006450 38 H -0.000000 0.000000 0.000000 -0.000001 0.004187 -0.010062 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000166 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000032 -0.000277 0.000540 -0.011203 42 H 0.000104 0.001098 -0.000869 0.000177 0.000000 0.000000 43 H 0.000000 0.000025 -0.002736 0.001092 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001879 0.000127 -0.000000 -0.000001 0.000013 0.000128 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.063773 0.005044 -0.000124 -0.000003 0.000618 -0.010070 10 N 0.000013 -0.000093 -0.000101 -0.099567 -0.000067 -0.000092 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000220 0.000004 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.012066 -0.000072 0.000002 0.000001 -0.000014 -0.000058 23 C -0.069601 -0.016066 0.000119 -0.000003 -0.000207 0.011062 24 C 0.337968 -0.044442 0.006295 0.000612 0.006768 -0.041959 25 C 4.844024 0.539578 -0.030346 -0.021129 -0.033618 0.499635 26 C 0.539578 4.948674 0.510856 -0.041678 -0.046269 -0.063927 27 C -0.030346 0.510856 4.853965 0.534922 -0.030931 -0.045145 28 C -0.021129 -0.041678 0.534922 4.915960 0.529063 -0.039694 29 C -0.033618 -0.046269 -0.030931 0.529063 4.876034 0.494926 30 C 0.499635 -0.063927 -0.045145 -0.039694 0.494926 4.968844 31 C 0.001111 0.005062 -0.040829 0.246430 -0.041249 0.004722 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000012 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004538 0.002208 0.000075 0.000001 0.000001 -0.000155 38 H -0.034655 0.374340 -0.029111 0.003280 0.000497 0.004088 39 H 0.002574 -0.026794 0.380339 -0.038263 0.003650 0.000529 40 H 0.002744 0.000451 0.003742 -0.039102 0.380902 -0.027060 41 H -0.038662 0.004212 0.000431 0.003415 -0.032022 0.378168 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000037 -0.000060 -0.000000 0.004162 2 F 0.000000 -0.000000 -0.000000 -0.000939 0.000309 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019347 4 O 0.000000 0.000000 0.004324 0.007068 -0.000000 0.002646 5 H 0.000000 0.000000 -0.000159 0.001083 -0.000000 -0.000028 6 N 0.000000 -0.040860 -0.029484 0.000002 0.000000 -0.000000 7 N 0.000000 -0.047403 0.003020 -0.000034 -0.000000 -0.000007 8 N 0.000000 0.005290 -0.040587 0.000126 -0.000000 0.000031 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000731 10 N 0.889438 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404025 0.005415 -0.000004 0.000000 -0.000000 12 C 0.000000 0.005958 0.391180 0.000536 -0.000000 -0.000005 13 C 0.000000 -0.000130 0.001867 -0.000687 0.000000 -0.001362 14 C 0.000000 0.000003 -0.000265 -0.009259 0.000014 -0.023154 15 C -0.000000 0.000003 0.000104 -0.043171 0.000593 -0.009207 16 C 0.000000 0.000004 0.000044 0.359557 0.005359 -0.000195 17 C -0.000000 0.000001 -0.000000 -0.016578 -0.046247 0.000008 18 C -0.000000 0.000000 0.000000 0.006118 0.365910 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000118 -0.031289 0.000162 20 C 0.000000 0.000000 -0.000005 0.003315 0.002912 -0.000356 21 C -0.000000 -0.000000 0.000038 0.000548 0.000002 0.347085 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.025993 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000434 25 C 0.001111 -0.000000 -0.000000 -0.000000 0.000000 -0.000012 26 C 0.005062 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040829 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246430 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041249 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004722 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.657720 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506450 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470940 0.000047 0.000000 -0.000001 34 H -0.000000 0.000000 0.000047 0.533666 -0.000146 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000146 0.558673 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.466949 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005186 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005320 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000084 0.000001 -0.000000 0.000368 43 H -0.000000 0.000005 0.001034 -0.000007 -0.000000 0.000123 37 38 39 40 41 42 1 S -0.027210 0.000013 -0.000000 -0.000000 0.000081 -0.000024 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013665 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002871 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004462 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028782 9 N 0.003628 0.000022 0.000001 -0.000003 0.015069 0.000002 10 N 0.000000 -0.000000 0.000523 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000046 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003821 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372792 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028881 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006359 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000036 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000104 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001098 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000032 -0.000869 22 C 0.002588 -0.000001 -0.000000 0.000000 -0.000277 0.000177 23 C 0.361375 0.004187 0.000005 0.000001 0.000540 0.000000 24 C -0.006450 -0.010062 -0.000166 -0.000157 -0.011203 0.000000 25 C -0.004538 -0.034655 0.002574 0.002744 -0.038662 0.000000 26 C 0.002208 0.374340 -0.026794 0.000451 0.004212 0.000000 27 C 0.000075 -0.029111 0.380339 0.003742 0.000431 -0.000000 28 C 0.000001 0.003280 -0.038263 -0.039102 0.003415 0.000000 29 C 0.000001 0.000497 0.003650 0.380902 -0.032022 -0.000000 30 C -0.000155 0.004088 0.000529 -0.027060 0.378168 -0.000000 31 C 0.000000 -0.000195 -0.005186 -0.005320 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000084 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000368 37 H 0.429462 0.002429 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002429 0.520090 -0.004051 0.000014 -0.000123 0.000000 39 H -0.000002 -0.004051 0.505697 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507249 -0.004000 0.000000 41 H -0.000007 -0.000123 0.000014 -0.004000 0.508183 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486105 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017097 43 1 S 0.001012 2 F -0.000000 3 F 0.000154 4 O -0.001373 5 H -0.000273 6 N 0.000118 7 N 0.002470 8 N -0.036038 9 N -0.000026 10 N 0.000000 11 C -0.000208 12 C -0.001045 13 C 0.387118 14 C -0.039417 15 C 0.005650 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002736 22 C 0.001092 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001034 34 H -0.000007 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017097 43 H 0.499138 Mulliken charges: 1 1 S 0.449287 2 F -0.307552 3 F -0.320162 4 O -0.566689 5 H 0.359034 6 N -0.520310 7 N -0.289295 8 N -0.297329 9 N -0.495608 10 N -0.532539 11 C 0.187034 12 C 0.283804 13 C -0.073147 14 C 0.147818 15 C -0.005069 16 C -0.240613 17 C 0.348278 18 C -0.242579 19 C -0.208631 20 C 0.287289 21 C -0.063027 22 C 0.048380 23 C -0.343653 24 C 0.292023 25 C 0.054961 26 C -0.151215 27 C -0.114161 28 C 0.045757 29 C -0.108095 30 C -0.133919 31 C 0.288474 32 H 0.166775 33 H 0.192637 34 H 0.158990 35 H 0.143921 36 H 0.218192 37 H 0.236672 38 H 0.169237 39 H 0.181252 40 H 0.180148 41 H 0.176317 42 H 0.197028 43 H 0.200285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449287 2 F -0.307552 3 F -0.320162 4 O -0.207656 6 N -0.520310 7 N -0.289295 8 N -0.297329 9 N -0.495608 10 N -0.532539 11 C 0.353809 12 C 0.476441 13 C 0.324166 14 C 0.147818 15 C -0.005069 16 C -0.081622 17 C 0.348278 18 C -0.098659 19 C -0.208631 20 C 0.287289 21 C 0.155165 22 C 0.048380 23 C -0.106981 24 C 0.292023 25 C 0.054961 26 C 0.018022 27 C 0.067091 28 C 0.045757 29 C 0.072054 30 C 0.042397 31 C 0.288474 Electronic spatial extent (au): = 101909.0079 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5999 Y= -10.8192 Z= 8.3680 Tot= 13.6908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3583 YY= -339.0906 ZZ= -157.2802 XY= -8.7440 XZ= 43.2245 YZ= -28.3914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.8847 YY= -112.8476 ZZ= 68.9629 XY= -8.7440 XZ= 43.2245 YZ= -28.3914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.3768 YYY= -5945.0512 ZZZ= -4911.4169 XYY= -551.3051 XXY= -1396.7642 XXZ= -1139.4010 XZZ= 115.8523 YZZ= -2168.1085 YYZ= -2022.7173 XYZ= 221.1956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7837.5287 YYYY= -84373.3735 ZZZZ= -107912.7952 XXXY= -8337.8309 XXXZ= -5401.7379 YYYX= -10568.6077 YYYZ= -38133.7975 ZZZX= -507.3448 ZZZY= -50172.9548 XXYY= -12414.6438 XXZZ= -12299.1359 YYZZ= -34769.6438 XXYZ= -8944.3942 YYXZ= -834.5055 ZZXY= 315.2642 N-N= 2.801596217536D+03 E-N=-9.707814102835D+03 KE= 1.741005156653D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\26-Feb-2023\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,2.1907002219 ,5.3539752539,7.7222328777\F,-0.3448332957,7.4288977788,1.4369931376\F ,2.9356510413,10.1614013981,4.8117541352\O,2.7064266323,5.9285371708,5 .0372770779\H,1.7600587043,5.7375638329,4.9813151657\N,5.1922829759,6. 0728522964,1.6498081525\N,4.9191692301,8.1397484815,2.529919169\N,4.74 66252066,7.1915480274,3.4787258571\N,1.8715009382,7.7264822045,8.74722 84167\N,-0.0855359493,9.1461657541,15.9568224564\C,5.1841789476,7.4182 760083,1.4556762444\C,4.9089018269,5.9695619366,2.9358934822\C,4.39966 95595,7.5475571607,4.8321859855\C,2.8950501681,7.3209492224,5.12958611 18\C,2.00343613,8.1030961371,4.1099987025\C,1.188626156,7.4018827994,3 .2151866041\C,0.4344356745,8.1169018578,2.2961278405\C,0.4183692728,9. 5130761352,2.2797548791\C,1.2528761846,10.2050127062,3.1421966667\C,2. 0357524751,9.4956192223,4.0138771328\C,2.5419802895,7.8432646111,6.467 428567\C,2.1919445771,7.1217067143,7.592048776\C,1.7657717564,5.502068 1588,9.3444400963\C,1.6384733925,6.8486786069,9.7290677942\C,1.2712981 372,7.3188300846,11.0739770328\C,1.0867668852,6.426597223,12.139242440 9\C,0.7377692584,6.8921741157,13.3973972023\C,0.56872358,8.2677237835, 13.6068642671\C,0.7530345056,9.1693966959,12.5485758183\C,1.1014243166 ,8.6933333862,11.2953785036\C,0.2080261708,8.7520446857,14.9029883564\ H,5.3853523375,7.8809789186,0.4987150331\H,4.8133883311,5.0589027121,3 .5090699645\H,1.1635382706,6.319289543,3.1777919349\H,-0.2906916724,10 .0114986332,1.6184565762\H,2.5517633365,8.9211015383,6.5932316086\H,1. 6192085835,4.6190082708,9.9518004394\H,1.2177063664,5.359148383,11.999 9674824\H,0.597073031,6.1970140147,14.2176127031\H,0.6221104172,10.233 2663057,12.7135774004\H,1.2451726065,9.3827046035,10.4711437108\H,4.65 47473245,8.5955907379,4.9730727415\H,4.9770760974,6.9325718894,5.52658 94544\\Version=ES64L-G16RevA.03\HF=-1753.5472118\RMSD=2.456e-09\RMSF=7 .225e-07\Dipole=0.2360149,-4.2565831,3.2922399\Quadrupole=32.6272093,- 83.8994119,51.2722026,-6.5009142,32.1363545,-21.1083144\PG=C01 [X(C21H 13F2N5O1S1)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 5 hours 42 minutes 31.4 seconds. Elapsed time: 0 days 1 hours 25 minutes 45.0 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 26 21:26:11 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-105084.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1907002219,5.3539752539,7.7222328777 F,0,-0.3448332957,7.4288977788,1.4369931376 F,0,2.9356510413,10.1614013981,4.8117541352 O,0,2.7064266323,5.9285371708,5.0372770779 H,0,1.7600587043,5.7375638329,4.9813151657 N,0,5.1922829759,6.0728522964,1.6498081525 N,0,4.9191692301,8.1397484815,2.529919169 N,0,4.7466252066,7.1915480274,3.4787258571 N,0,1.8715009382,7.7264822045,8.7472284167 N,0,-0.0855359493,9.1461657541,15.9568224564 C,0,5.1841789476,7.4182760083,1.4556762444 C,0,4.9089018269,5.9695619366,2.9358934822 C,0,4.3996695595,7.5475571607,4.8321859855 C,0,2.8950501681,7.3209492224,5.1295861118 C,0,2.00343613,8.1030961371,4.1099987025 C,0,1.188626156,7.4018827994,3.2151866041 C,0,0.4344356745,8.1169018578,2.2961278405 C,0,0.4183692728,9.5130761352,2.2797548791 C,0,1.2528761846,10.2050127062,3.1421966667 C,0,2.0357524751,9.4956192223,4.0138771328 C,0,2.5419802895,7.8432646111,6.467428567 C,0,2.1919445771,7.1217067143,7.592048776 C,0,1.7657717564,5.5020681588,9.3444400963 C,0,1.6384733925,6.8486786069,9.7290677942 C,0,1.2712981372,7.3188300846,11.0739770328 C,0,1.0867668852,6.426597223,12.1392424409 C,0,0.7377692584,6.8921741157,13.3973972023 C,0,0.56872358,8.2677237835,13.6068642671 C,0,0.7530345056,9.1693966959,12.5485758183 C,0,1.1014243166,8.6933333862,11.2953785036 C,0,0.2080261708,8.7520446857,14.9029883564 H,0,5.3853523375,7.8809789186,0.4987150331 H,0,4.8133883311,5.0589027121,3.5090699645 H,0,1.1635382706,6.319289543,3.1777919349 H,0,-0.2906916724,10.0114986332,1.6184565762 H,0,2.5517633365,8.9211015383,6.5932316086 H,0,1.6192085835,4.6190082708,9.9518004394 H,0,1.2177063664,5.359148383,11.9999674824 H,0,0.597073031,6.1970140147,14.2176127031 H,0,0.6221104172,10.2332663057,12.7135774004 H,0,1.2451726065,9.3827046035,10.4711437108 H,0,4.6547473245,8.5955907379,4.9730727415 H,0,4.9770760974,6.9325718894,5.5265894544 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6835 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3486 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3747 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4082 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.321 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3524 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3209 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3469 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4419 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3427 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3375 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1628 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5504 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5641 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.479 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3987 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3962 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3873 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3964 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3853 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0902 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3697 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3813 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0852 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4062 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0817 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4713 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4018 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4025 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3862 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4016 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4025 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3851 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0845 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0385 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2776 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4242 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3102 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7526 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.073 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1457 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1812 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1916 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2664 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5405 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3206 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9746 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7048 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.179 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6399 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.2954 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0931 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.98 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6365 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.1858 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0484 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1194 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.7995 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.7068 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.0805 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8964 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.035 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.999 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8238 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.4439 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6522 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2433 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.734 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9609 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.0253 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1463 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7584 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.8061 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.2735 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.5196 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.1718 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.7714 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.9675 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.2607 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.696 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.5172 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7127 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7558 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2267 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0162 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3258 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3182 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3536 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.61 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1889 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2011 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6051 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.867 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5273 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7109 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2583 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0308 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1541 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8871 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9588 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6569 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0001 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.343 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6717 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1504 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.1779 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0155 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9845 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3863 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5133 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.099 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7155 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.2615 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.8033 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.3534 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1215 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6865 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2546 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.8512 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2165 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.4369 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0578 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5154 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3127 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7877 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.3473 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7532 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0829 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1779 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.187 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.7573 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.9819 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 43.9728 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5763 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4573 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5084 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9689 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.3777 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.9003 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.3097 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.782 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.94 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.4694 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.1173 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.3954 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.1952 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.4186 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3234 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.7214 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.1835 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.0709 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.0243 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.3806 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.38 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.7441 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.4953 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.9879 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.7726 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.2667 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5656 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2383 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.4628 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0466 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1216 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.9144 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.9173 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8578 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0099 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.0301 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8376 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1701 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.7875 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.7393 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.3032 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.086 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.8128 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.5586 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.2267 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.4544 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.9082 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.7815 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.8558 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2082 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6372 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.3712 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0578 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7493 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.2688 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.8534 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.1284 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8446 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4342 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1373 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.584 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.858 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0697 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1243 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.948 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0465 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9597 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6812 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.232 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.059 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9657 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8544 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1209 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0718 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9671 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9529 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0082 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0206 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9476 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9403 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0134 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 2.190700 5.353975 7.722233 2 9 0 -0.344833 7.428898 1.436993 3 9 0 2.935651 10.161401 4.811754 4 8 0 2.706427 5.928537 5.037277 5 1 0 1.760059 5.737564 4.981315 6 7 0 5.192283 6.072852 1.649808 7 7 0 4.919169 8.139748 2.529919 8 7 0 4.746625 7.191548 3.478726 9 7 0 1.871501 7.726482 8.747228 10 7 0 -0.085536 9.146166 15.956822 11 6 0 5.184179 7.418276 1.455676 12 6 0 4.908902 5.969562 2.935893 13 6 0 4.399670 7.547557 4.832186 14 6 0 2.895050 7.320949 5.129586 15 6 0 2.003436 8.103096 4.109999 16 6 0 1.188626 7.401883 3.215187 17 6 0 0.434436 8.116902 2.296128 18 6 0 0.418369 9.513076 2.279755 19 6 0 1.252876 10.205013 3.142197 20 6 0 2.035752 9.495619 4.013877 21 6 0 2.541980 7.843265 6.467429 22 6 0 2.191945 7.121707 7.592049 23 6 0 1.765772 5.502068 9.344440 24 6 0 1.638473 6.848679 9.729068 25 6 0 1.271298 7.318830 11.073977 26 6 0 1.086767 6.426597 12.139242 27 6 0 0.737769 6.892174 13.397397 28 6 0 0.568724 8.267724 13.606864 29 6 0 0.753035 9.169397 12.548576 30 6 0 1.101424 8.693333 11.295379 31 6 0 0.208026 8.752045 14.902988 32 1 0 5.385352 7.880979 0.498715 33 1 0 4.813388 5.058903 3.509070 34 1 0 1.163538 6.319290 3.177792 35 1 0 -0.290692 10.011499 1.618457 36 1 0 2.551763 8.921102 6.593232 37 1 0 1.619209 4.619008 9.951800 38 1 0 1.217706 5.359148 11.999967 39 1 0 0.597073 6.197014 14.217613 40 1 0 0.622110 10.233266 12.713577 41 1 0 1.245173 9.382705 10.471144 42 1 0 4.654747 8.595591 4.973073 43 1 0 4.977076 6.932572 5.526589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087910 0.000000 3 F 5.668967 5.442165 0.000000 4 O 2.793758 4.952102 4.245061 0.000000 5 H 2.800932 4.455715 4.580514 0.967065 0.000000 6 N 6.811800 5.704718 5.639727 4.204195 4.794947 7 N 6.493473 5.423054 3.637059 4.009056 4.664741 8 N 5.283633 5.490716 3.725134 2.861239 3.645741 9 N 2.604092 7.644621 4.748600 4.206358 4.260319 10 N 9.347215 14.623327 11.591843 11.721120 11.639869 11 C 7.245135 5.529054 4.883019 4.602873 5.194182 12 C 5.538647 5.654918 4.998409 3.044404 3.762019 13 C 4.247790 5.835385 2.995989 2.351672 3.204038 14 C 3.329702 4.913628 2.858467 1.408159 1.953791 15 C 4.543233 3.621308 2.366032 2.466323 2.532621 16 C 5.050895 2.348233 3.635391 2.791859 2.493131 17 C 6.337258 1.348600 4.094439 4.179089 3.824756 18 C 7.075298 2.374137 3.628781 5.068338 4.832500 19 C 6.737122 3.628665 2.370876 4.898202 4.857745 20 C 5.561396 4.071714 1.374660 3.771104 3.890363 21 C 2.809714 5.814695 2.875759 2.395529 2.693308 22 C 1.772519 6.664407 4.186034 2.866218 2.986353 23 C 1.683464 8.408034 6.604790 4.429262 4.369479 24 C 2.562514 8.545681 6.069331 4.898988 4.877552 25 C 3.992511 9.772178 7.075713 6.358793 6.313463 26 C 4.677516 10.843995 8.429663 7.301320 7.222466 27 C 6.056778 12.021288 9.446258 8.642674 8.556205 28 C 6.763847 12.232906 9.302813 9.136706 9.067584 29 C 6.318062 11.300527 8.099771 8.410619 8.369887 30 C 5.010509 10.043815 6.896158 7.027372 7.002697 31 C 8.187864 13.542134 10.547949 10.561556 10.485013 32 H 8.292814 5.824068 5.459274 5.620251 6.150666 33 H 4.971549 6.042982 5.590919 2.744261 3.457009 34 H 4.758029 2.556716 4.535641 2.447627 1.986690 35 H 8.068824 2.589534 4.541906 6.110779 5.812135 36 H 3.758909 6.099487 2.204399 3.376441 3.655131 37 H 2.416144 9.179046 7.672758 5.200908 5.096737 38 H 4.386999 10.876664 8.813818 7.142797 7.049739 39 H 6.740944 12.874353 10.471652 9.423376 9.320559 40 H 7.154123 11.660224 8.233860 9.044371 9.016327 41 H 4.968017 9.378772 5.957581 6.602533 6.609870 42 H 4.912991 6.233846 2.330897 3.303521 4.067875 43 H 3.882874 6.730071 3.886354 2.530486 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008462 6.936426 6.025746 0.000000 10 N 15.556069 14.364598 13.523062 7.604192 0.000000 11 C 1.359381 1.320890 2.082208 8.014709 15.525422 12 C 1.320980 2.207856 1.346941 6.788533 14.303140 13 C 3.595903 2.433311 1.441865 4.663819 12.100833 14 C 4.352457 3.394961 2.484032 3.781461 11.377362 15 C 4.510341 3.316549 2.958802 4.654368 12.074727 16 C 4.499556 3.864064 3.573941 5.583473 12.923440 17 C 5.218523 4.490881 4.566158 6.620746 13.709279 18 C 5.917958 4.712304 5.055771 6.865255 13.691264 19 C 5.900924 4.252282 4.626068 6.159723 12.927766 20 C 5.221862 3.514912 3.597772 5.055832 12.134905 21 C 5.776498 4.609003 3.770615 2.379216 9.932270 22 C 6.738869 5.839462 4.842592 1.342713 8.902516 23 C 8.442401 7.958578 6.793117 2.305615 7.773698 24 C 8.860356 8.016082 6.988916 1.337479 6.858249 25 C 10.283071 9.326403 8.353558 2.437249 5.387238 26 C 11.269811 10.486243 9.433147 3.716351 4.831590 27 C 12.590466 11.710791 10.702364 4.858548 3.508414 28 C 13.006381 11.901322 11.008733 5.060260 2.592686 29 C 12.168757 10.899098 10.105584 4.217015 3.509969 30 C 10.799957 9.576790 8.754594 2.832117 4.831459 31 C 14.410679 13.253777 12.391441 6.458507 1.162788 32 H 2.152118 2.100019 3.124700 8.967106 16.446410 33 H 2.151397 3.234430 2.133906 6.573354 13.987556 34 H 4.315814 4.223574 3.699988 5.787921 13.147435 35 H 6.751069 5.610425 6.065252 7.792032 14.365919 36 H 6.286677 4.767141 4.184366 2.555303 9.730511 37 H 9.154431 8.852665 7.635404 3.342310 7.711135 38 H 11.110015 10.541081 9.403325 4.075786 5.629977 39 H 13.382118 12.611777 11.555586 5.821387 3.491175 40 H 12.672905 11.249641 10.561541 4.855602 3.493020 41 H 10.215222 8.837773 8.121283 2.471284 5.649726 42 H 4.206809 2.499342 2.052523 4.769283 11.975649 43 H 3.976791 3.231201 2.076998 4.543942 11.803381 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329803 3.270189 1.550380 0.000000 15 C 4.198992 3.791071 2.563613 1.564061 0.000000 16 C 4.365843 3.996248 3.598153 2.565806 1.398679 17 C 4.873859 5.004120 4.741184 3.836229 2.398350 18 C 5.270696 5.757768 5.121418 4.365880 2.801834 19 C 5.105428 5.598940 4.452016 3.868368 2.432701 20 C 4.557668 4.674411 3.170596 2.590828 1.396211 21 C 5.681504 4.645947 2.492483 1.478950 2.432081 22 C 6.833483 5.512629 3.559809 2.568614 3.622614 23 C 8.808516 7.153131 5.610872 4.727430 5.849890 24 C 9.019173 7.590505 5.664988 4.791373 5.768943 25 C 10.384230 9.015603 6.985627 6.162172 7.046140 26 C 11.485243 9.975932 8.100923 7.294178 8.253465 27 C 12.753511 11.300116 9.338195 8.555373 9.451138 28 C 13.025949 11.746843 9.601550 8.841517 9.606038 29 C 12.072857 10.950518 8.687404 7.940176 8.597097 30 C 10.729138 9.581065 7.346025 6.566394 7.265789 31 C 14.400390 13.154916 10.974595 10.236578 10.960532 32 H 1.081822 3.133745 4.456648 5.287741 4.952581 33 H 3.149691 1.080257 2.848719 3.379785 4.186175 34 H 4.509879 3.769426 3.836432 2.794809 2.180918 35 H 6.060158 6.716298 6.196657 5.451242 3.887519 36 H 5.965113 5.257738 2.898735 2.195585 2.671374 37 H 9.629592 7.865687 6.520569 5.672919 6.812719 38 H 11.452292 9.805864 8.141936 7.339229 8.390365 39 H 13.616168 12.079768 10.216161 9.441195 10.381467 40 H 12.469041 11.496037 9.143266 8.435921 8.970354 41 H 10.032617 9.047234 6.716879 5.958621 6.532727 42 H 3.746791 3.333275 1.087790 2.178472 2.831413 43 H 4.105013 2.764732 1.092612 2.154827 3.495625 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396363 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395676 2.723186 2.371374 1.369657 0.000000 21 C 3.550136 4.681492 4.983433 4.277477 3.001076 22 C 4.499119 5.667983 6.089719 5.494525 4.296879 23 C 6.442836 7.634692 8.234893 7.800550 6.666051 24 C 6.552789 7.635882 8.004994 7.402738 6.310906 25 C 7.859664 8.853694 9.103875 8.440588 7.427504 26 C 8.977769 10.008475 10.352903 9.759654 8.737335 27 C 10.204925 11.172741 11.426859 10.789318 9.824110 28 C 10.446096 11.312539 11.396355 10.664447 9.781886 29 C 9.509259 10.311253 10.280019 9.476408 8.636716 30 C 8.183211 9.042326 9.078547 8.293521 7.384910 31 C 11.806321 12.624880 12.647902 11.896178 11.066446 32 H 5.022077 5.272374 5.523293 5.428304 5.116957 33 H 4.326063 5.477026 6.377074 6.268516 5.258759 34 H 1.083529 2.130806 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946816 4.857460 4.848493 3.904507 2.692472 37 H 7.301490 8.499898 9.179009 8.815234 7.695049 38 H 9.019201 10.118459 10.600782 10.096719 9.030904 39 H 11.083999 12.076184 12.391152 11.796566 10.819742 40 H 9.927593 10.631908 10.460633 9.592184 8.844619 41 H 7.521686 8.312066 8.234042 7.374938 6.506463 42 H 4.065599 5.020578 5.103199 4.185101 2.930741 43 H 4.462644 5.698605 6.163014 5.501260 4.184363 21 22 23 24 25 21 C 0.000000 22 C 1.381283 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406237 0.000000 25 C 4.807281 3.606975 2.556644 1.471272 0.000000 26 C 6.024456 4.730916 3.021046 2.508281 1.401757 27 C 7.223864 5.989105 4.406319 3.777539 2.421770 28 C 7.419262 6.334525 5.220157 4.265602 2.794553 29 C 6.476056 5.552536 4.974075 3.757574 2.422320 30 C 5.109493 4.168201 3.798907 2.478811 1.402546 31 C 8.799539 7.748792 6.624679 5.695475 4.224450 32 H 6.611485 7.815992 9.849235 10.015196 11.361233 33 H 4.654444 5.272366 6.598175 7.209144 8.653409 34 H 3.878700 4.602951 6.249647 6.589767 7.959927 35 H 6.019784 7.085068 9.179043 8.916677 9.954755 36 H 1.085198 2.089241 4.458332 3.868140 4.927874 37 H 4.836133 3.487113 1.081740 2.240850 2.944378 38 H 6.207537 4.846184 2.715258 2.748223 2.168106 39 H 8.158318 6.877265 5.059310 4.653624 3.405216 40 H 6.957901 6.194856 5.919737 4.625551 3.406416 41 H 4.481219 3.781227 4.074288 2.669579 2.150272 42 H 2.694973 3.885456 6.084810 5.896533 7.092170 43 H 2.764820 3.472586 5.189875 5.367879 6.682477 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410815 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418763 2.791935 2.409954 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452443 3.717049 32 H 12.493796 13.746045 13.970435 12.973725 11.643878 33 H 9.499377 10.851293 11.413990 10.728248 9.360254 34 H 8.962422 10.244501 10.626182 9.803225 8.457846 35 H 11.199815 12.228302 12.145010 11.012085 9.865007 36 H 6.255158 7.328287 7.317813 6.226010 4.926007 37 H 2.887174 4.220942 5.270307 5.310323 4.321276 38 H 1.084431 2.129159 3.385721 3.877484 3.409803 39 H 2.147587 1.084341 2.159087 3.412487 3.876265 40 H 3.877692 3.412314 2.159669 1.084521 2.147655 41 H 3.397972 3.875972 3.396102 2.145559 1.084094 42 H 8.293914 9.445294 9.557481 8.540542 7.253083 43 H 7.688803 8.939965 9.300916 8.494363 7.169371 31 32 33 34 35 31 C 0.000000 32 H 15.331228 0.000000 33 H 12.832382 4.165752 0.000000 34 H 12.012973 5.238324 3.875529 0.000000 35 H 13.353416 6.165258 7.358958 4.263651 0.000000 36 H 8.635609 6.801045 5.435401 4.512408 5.832401 37 H 6.602097 10.685744 7.204517 6.998984 10.107982 38 H 4.578071 12.490305 9.225747 8.874434 11.475861 39 H 2.673814 14.627765 11.564839 11.055020 13.193830 40 H 2.675631 13.320082 11.360625 10.321994 11.134815 41 H 4.595068 10.901633 8.938562 7.911015 9.006905 42 H 10.881224 4.589589 3.831009 4.537964 6.141304 43 H 10.675728 5.132805 2.758227 4.520623 7.245873 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610598 2.214498 0.000000 39 H 8.329025 4.661761 2.450542 0.000000 40 H 6.550112 6.335733 4.961955 4.307445 0.000000 41 H 4.118065 4.806498 4.304307 4.960311 2.477937 42 H 2.674587 7.058005 8.465522 10.376869 8.880290 43 H 3.312721 6.017503 7.649389 9.760090 9.028461 41 42 43 41 H 0.000000 42 H 6.517172 0.000000 43 H 6.661747 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148966 0.0583596 0.0551967 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5962175359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-105084.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2620 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2827 1265. Error on total polarization charges = 0.01006 SCF Done: E(RAPF) = -1753.54721179 A.U. after 1 cycles NFock= 1 Conv=0.26D-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 smallest alpha delta epsilon is 0.35320939D-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= 32.6130, EpsInf= 1.7657) 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= 32.6130, EpsInf= 1.7657) 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= 1.86D+03 2.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.34D+02 4.24D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.58D+00 1.86D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.94D-02 1.50D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.34D-05 8.43D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.02D-08 2.24D-05. 54 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.21D-10 7.61D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.41D-13 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 829 with 132 vectors. Isotropic polarizability for W= 0.000000 641.84 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 -- -89.04391 -24.75496 -24.75080 -19.23583 -14.46916 Alpha occ. eigenvalues -- -14.41048 -14.40023 -14.38411 -14.36865 -10.32652 Alpha occ. eigenvalues -- -10.31571 -10.29748 -10.29608 -10.29396 -10.28956 Alpha occ. eigenvalues -- -10.28256 -10.28107 -10.27580 -10.27331 -10.26921 Alpha occ. eigenvalues -- -10.26112 -10.26068 -10.25188 -10.24917 -10.24838 Alpha occ. eigenvalues -- -10.24521 -10.24061 -10.22814 -10.21925 -10.19319 Alpha occ. eigenvalues -- -8.05907 -6.00526 -6.00153 -5.99975 -1.24149 Alpha occ. eigenvalues -- -1.23087 -1.11225 -1.09497 -1.02597 -0.93914 Alpha occ. eigenvalues -- -0.93420 -0.90844 -0.88851 -0.87093 -0.86040 Alpha occ. eigenvalues -- -0.85672 -0.82664 -0.79350 -0.79233 -0.76500 Alpha occ. eigenvalues -- -0.75500 -0.73802 -0.68916 -0.67825 -0.65153 Alpha occ. eigenvalues -- -0.64895 -0.63268 -0.62394 -0.61933 -0.60958 Alpha occ. eigenvalues -- -0.59559 -0.58267 -0.56534 -0.56153 -0.54599 Alpha occ. eigenvalues -- -0.53812 -0.52954 -0.51711 -0.50859 -0.50696 Alpha occ. eigenvalues -- -0.49236 -0.48322 -0.47617 -0.47222 -0.46888 Alpha occ. eigenvalues -- -0.46766 -0.45555 -0.45436 -0.44833 -0.44441 Alpha occ. eigenvalues -- -0.43762 -0.43458 -0.42972 -0.42506 -0.42309 Alpha occ. eigenvalues -- -0.41869 -0.40024 -0.39664 -0.38490 -0.38367 Alpha occ. eigenvalues -- -0.38216 -0.37700 -0.36874 -0.35754 -0.35272 Alpha occ. eigenvalues -- -0.34656 -0.33581 -0.33392 -0.32572 -0.32103 Alpha occ. eigenvalues -- -0.30601 -0.29598 -0.28925 -0.28099 -0.26900 Alpha occ. eigenvalues -- -0.26362 -0.24172 -0.19348 Alpha virt. eigenvalues -- -0.15816 -0.07738 -0.02795 -0.01822 -0.00117 Alpha virt. eigenvalues -- 0.00405 0.00765 0.01346 0.02672 0.03229 Alpha virt. eigenvalues -- 0.05010 0.06563 0.08627 0.09765 0.10285 Alpha virt. eigenvalues -- 0.10855 0.11980 0.12833 0.13858 0.14030 Alpha virt. eigenvalues -- 0.15060 0.15407 0.15718 0.16420 0.16996 Alpha virt. eigenvalues -- 0.17354 0.17599 0.17822 0.18378 0.19026 Alpha virt. eigenvalues -- 0.20009 0.20423 0.20828 0.21948 0.22217 Alpha virt. eigenvalues -- 0.23007 0.23945 0.24778 0.25572 0.26578 Alpha virt. eigenvalues -- 0.27191 0.28603 0.29285 0.30086 0.30509 Alpha virt. eigenvalues -- 0.32187 0.32609 0.34266 0.34735 0.35364 Alpha virt. eigenvalues -- 0.36174 0.37380 0.38334 0.39866 0.40051 Alpha virt. eigenvalues -- 0.41131 0.43070 0.44434 0.45349 0.46948 Alpha virt. eigenvalues -- 0.47678 0.48396 0.48993 0.49690 0.49977 Alpha virt. eigenvalues -- 0.50501 0.51535 0.52216 0.53260 0.53645 Alpha virt. eigenvalues -- 0.53826 0.54072 0.54690 0.54874 0.55524 Alpha virt. eigenvalues -- 0.56133 0.56432 0.57352 0.57777 0.57939 Alpha virt. eigenvalues -- 0.58691 0.58993 0.59392 0.59580 0.60020 Alpha virt. eigenvalues -- 0.60499 0.61428 0.61799 0.62221 0.62503 Alpha virt. eigenvalues -- 0.63896 0.64234 0.64908 0.65386 0.65640 Alpha virt. eigenvalues -- 0.66192 0.66580 0.66792 0.67197 0.68124 Alpha virt. eigenvalues -- 0.69906 0.70421 0.70585 0.71291 0.72077 Alpha virt. eigenvalues -- 0.72316 0.72921 0.73829 0.74588 0.75665 Alpha virt. eigenvalues -- 0.76025 0.77092 0.77431 0.77616 0.78420 Alpha virt. eigenvalues -- 0.78884 0.79187 0.79639 0.80154 0.80494 Alpha virt. eigenvalues -- 0.81885 0.82353 0.83114 0.83380 0.83551 Alpha virt. eigenvalues -- 0.84003 0.84691 0.85834 0.86183 0.86543 Alpha virt. eigenvalues -- 0.86901 0.87672 0.88007 0.88523 0.88958 Alpha virt. eigenvalues -- 0.89951 0.90178 0.90550 0.91621 0.92409 Alpha virt. eigenvalues -- 0.92811 0.93915 0.94468 0.94970 0.96499 Alpha virt. eigenvalues -- 0.97295 0.98050 0.98898 0.99480 1.00724 Alpha virt. eigenvalues -- 1.01623 1.02634 1.04111 1.05486 1.06282 Alpha virt. eigenvalues -- 1.07783 1.09755 1.11136 1.11460 1.12755 Alpha virt. eigenvalues -- 1.13108 1.15069 1.16103 1.16505 1.18116 Alpha virt. eigenvalues -- 1.19302 1.20092 1.21543 1.22553 1.22630 Alpha virt. eigenvalues -- 1.23886 1.23946 1.24986 1.25522 1.27577 Alpha virt. eigenvalues -- 1.27797 1.29531 1.30046 1.30541 1.31092 Alpha virt. eigenvalues -- 1.31466 1.32890 1.34347 1.35112 1.35480 Alpha virt. eigenvalues -- 1.36390 1.36490 1.37110 1.37471 1.38117 Alpha virt. eigenvalues -- 1.39081 1.39889 1.40978 1.41804 1.42296 Alpha virt. eigenvalues -- 1.43664 1.44351 1.45501 1.46210 1.46939 Alpha virt. eigenvalues -- 1.47453 1.48645 1.49406 1.49819 1.50223 Alpha virt. eigenvalues -- 1.51400 1.51524 1.53099 1.53780 1.54857 Alpha virt. eigenvalues -- 1.57425 1.58282 1.61445 1.62661 1.64084 Alpha virt. eigenvalues -- 1.65988 1.66758 1.68502 1.70195 1.71646 Alpha virt. eigenvalues -- 1.72745 1.74365 1.75435 1.76150 1.76828 Alpha virt. eigenvalues -- 1.77660 1.78177 1.78975 1.79793 1.80642 Alpha virt. eigenvalues -- 1.81349 1.81788 1.82810 1.83175 1.84330 Alpha virt. eigenvalues -- 1.85123 1.86855 1.87610 1.88142 1.88604 Alpha virt. eigenvalues -- 1.89255 1.91072 1.91299 1.91759 1.92039 Alpha virt. eigenvalues -- 1.92836 1.92876 1.94627 1.94986 1.95780 Alpha virt. eigenvalues -- 1.95901 1.96529 1.96897 1.98002 1.99298 Alpha virt. eigenvalues -- 2.00120 2.00923 2.02374 2.02634 2.03202 Alpha virt. eigenvalues -- 2.04689 2.05177 2.05802 2.06461 2.06988 Alpha virt. eigenvalues -- 2.08311 2.09453 2.09945 2.10612 2.11415 Alpha virt. eigenvalues -- 2.12423 2.12782 2.14415 2.15596 2.16803 Alpha virt. eigenvalues -- 2.18614 2.19931 2.21916 2.22708 2.24301 Alpha virt. eigenvalues -- 2.24543 2.25487 2.26490 2.27543 2.27998 Alpha virt. eigenvalues -- 2.28004 2.29357 2.30266 2.30457 2.31256 Alpha virt. eigenvalues -- 2.31867 2.32605 2.34109 2.35169 2.36765 Alpha virt. eigenvalues -- 2.37347 2.38611 2.39207 2.39501 2.40241 Alpha virt. eigenvalues -- 2.42198 2.42860 2.43396 2.43970 2.44883 Alpha virt. eigenvalues -- 2.47010 2.47295 2.48107 2.49048 2.49377 Alpha virt. eigenvalues -- 2.49659 2.50939 2.51598 2.52515 2.52760 Alpha virt. eigenvalues -- 2.54619 2.55405 2.57058 2.58332 2.59366 Alpha virt. eigenvalues -- 2.59621 2.60236 2.61457 2.62280 2.63035 Alpha virt. eigenvalues -- 2.63528 2.64105 2.64305 2.65853 2.66427 Alpha virt. eigenvalues -- 2.66960 2.67994 2.69615 2.69965 2.70865 Alpha virt. eigenvalues -- 2.71957 2.74435 2.76199 2.77034 2.77702 Alpha virt. eigenvalues -- 2.80548 2.81487 2.82435 2.82976 2.83151 Alpha virt. eigenvalues -- 2.84841 2.87286 2.88860 2.90734 2.93864 Alpha virt. eigenvalues -- 2.95212 2.96366 2.97594 2.98479 3.04319 Alpha virt. eigenvalues -- 3.04981 3.06782 3.07124 3.09227 3.12470 Alpha virt. eigenvalues -- 3.14521 3.16605 3.18183 3.19249 3.21083 Alpha virt. eigenvalues -- 3.25533 3.26500 3.30666 3.33130 3.36172 Alpha virt. eigenvalues -- 3.38997 3.41462 3.41970 3.44674 3.44866 Alpha virt. eigenvalues -- 3.48603 3.51422 3.51972 3.57220 3.67735 Alpha virt. eigenvalues -- 3.79414 3.83768 3.94956 4.03741 4.04610 Alpha virt. eigenvalues -- 4.05985 4.08956 4.11959 4.13240 4.15292 Alpha virt. eigenvalues -- 4.15587 4.17654 4.18902 4.22872 4.23331 Alpha virt. eigenvalues -- 4.29090 4.32439 4.34573 4.38568 4.42093 Alpha virt. eigenvalues -- 4.42853 4.43457 4.47414 4.53862 4.62846 Alpha virt. eigenvalues -- 4.65024 4.71407 4.78795 4.90823 5.20571 Alpha virt. eigenvalues -- 5.48368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.185448 -0.000000 -0.000003 0.023028 -0.000974 0.000000 2 F -0.000000 9.112354 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.155534 0.000010 0.000001 0.000000 4 O 0.023028 0.000000 0.000010 8.204178 0.289911 -0.000059 5 H -0.000974 0.000000 0.000001 0.289911 0.372279 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.776963 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068729 8 N -0.000029 -0.000000 -0.000364 -0.002486 -0.000186 -0.075541 9 N -0.074359 -0.000000 -0.000006 0.000235 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000008 0.000001 0.448996 12 C 0.000002 -0.000000 -0.000009 0.004123 -0.000326 0.503722 13 C -0.000049 0.000000 -0.003580 -0.067630 0.008136 0.005678 14 C -0.002060 -0.000020 -0.001998 0.199065 -0.024659 -0.000043 15 C 0.000880 0.004393 -0.062891 -0.035728 -0.006015 -0.000087 16 C -0.000035 -0.042128 0.002025 -0.003676 0.004660 -0.000194 17 C -0.000009 0.272258 0.000156 0.000881 0.000014 -0.000009 18 C 0.000001 -0.042774 0.001847 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004070 -0.039000 -0.000078 0.000006 0.000001 20 C -0.000067 0.000028 0.237493 0.002489 0.000375 0.000009 21 C -0.073222 0.000000 -0.003000 -0.056181 -0.003693 -0.000000 22 C 0.265284 0.000000 0.000858 -0.007690 0.001168 0.000000 23 C 0.316946 0.000000 0.000000 0.000627 -0.000142 0.000000 24 C -0.070222 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001879 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000128 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.040860 33 H 0.000037 -0.000000 0.000000 0.004324 -0.000159 -0.029484 34 H -0.000060 -0.000939 -0.000016 0.007068 0.001083 0.000002 35 H -0.000000 0.000309 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004162 -0.000000 0.019347 0.002646 -0.000028 -0.000000 37 H -0.027210 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000081 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013665 0.002871 -0.000191 -0.000177 43 H 0.001012 -0.000000 0.000154 -0.001373 -0.000273 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.074359 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000364 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002486 0.000235 0.000000 0.000008 0.004123 5 H 0.000001 -0.000186 0.000005 0.000000 0.000001 -0.000326 6 N -0.068729 -0.075541 -0.000000 0.000000 0.448996 0.503722 7 N 6.799546 0.281985 -0.000000 0.000000 0.467295 -0.104034 8 N 0.281985 6.742672 0.000000 0.000000 -0.114728 0.376587 9 N -0.000000 0.000000 6.938261 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.741973 0.000000 0.000000 11 C 0.467295 -0.114728 0.000000 0.000000 4.717413 -0.124675 12 C -0.104034 0.376587 -0.000000 0.000000 -0.124675 4.701821 13 C -0.051566 0.233418 -0.000029 -0.000000 0.008911 -0.041965 14 C -0.001319 -0.044422 0.002695 -0.000000 -0.000078 -0.001810 15 C 0.000822 -0.005877 -0.000091 -0.000000 0.000342 0.000396 16 C -0.000615 0.003786 -0.000001 0.000000 0.000164 0.001667 17 C 0.000027 -0.000120 -0.000000 0.000000 0.000074 0.000017 18 C -0.000038 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000032 -0.000192 -0.000001 0.000000 -0.000010 -0.000010 20 C 0.003506 -0.001979 -0.000020 0.000000 0.000066 -0.000028 21 C -0.000110 0.004738 -0.046103 0.000000 0.000001 0.000276 22 C -0.000001 -0.000002 0.368709 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109662 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464859 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063773 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005044 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000101 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099567 0.000000 0.000000 29 C -0.000000 0.000000 0.000618 -0.000067 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010070 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.889438 0.000000 0.000000 32 H -0.047403 0.005290 -0.000000 0.000000 0.404025 0.005958 33 H 0.003020 -0.040587 -0.000000 0.000000 0.005415 0.391180 34 H -0.000034 0.000126 0.000000 0.000000 -0.000004 0.000536 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000031 0.000731 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003628 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000523 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015069 -0.000000 0.000000 -0.000000 42 H 0.004462 -0.028782 0.000002 0.000000 -0.000046 0.003821 43 H 0.002470 -0.036038 -0.000026 0.000000 -0.000208 -0.001045 13 14 15 16 17 18 1 S -0.000049 -0.002060 0.000880 -0.000035 -0.000009 0.000001 2 F 0.000000 -0.000020 0.004393 -0.042128 0.272258 -0.042774 3 F -0.003580 -0.001998 -0.062891 0.002025 0.000156 0.001847 4 O -0.067630 0.199065 -0.035728 -0.003676 0.000881 -0.000007 5 H 0.008136 -0.024659 -0.006015 0.004660 0.000014 -0.000030 6 N 0.005678 -0.000043 -0.000087 -0.000194 -0.000009 0.000000 7 N -0.051566 -0.001319 0.000822 -0.000615 0.000027 -0.000038 8 N 0.233418 -0.044422 -0.005877 0.003786 -0.000120 0.000030 9 N -0.000029 0.002695 -0.000091 -0.000001 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008911 -0.000078 0.000342 0.000164 0.000074 -0.000003 12 C -0.041965 -0.001810 0.000396 0.001667 0.000017 0.000001 13 C 5.044478 0.339149 -0.076430 -0.006697 -0.000008 -0.000047 14 C 0.339149 5.001456 0.228343 -0.045980 0.004597 -0.000431 15 C -0.076430 0.228343 5.282228 0.429436 -0.026195 -0.015086 16 C -0.006697 -0.045980 0.429436 5.233092 0.485456 -0.083338 17 C -0.000008 0.004597 -0.026195 0.485456 4.525812 0.500590 18 C -0.000047 -0.000431 -0.015086 -0.083338 0.500590 5.100484 19 C 0.000741 0.008388 -0.073398 -0.061165 -0.023786 0.467429 20 C 0.001048 -0.043953 0.481002 -0.042523 -0.025320 -0.057906 21 C -0.078481 0.364034 -0.070274 0.001686 0.000099 -0.000143 22 C -0.001533 -0.027699 0.001674 0.000191 -0.000005 -0.000003 23 C -0.000001 0.000050 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000165 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000130 0.000003 0.000003 0.000004 0.000001 0.000000 33 H 0.001867 -0.000265 0.000104 0.000044 -0.000000 0.000000 34 H -0.000687 -0.009259 -0.043171 0.359557 -0.016578 0.006118 35 H 0.000000 0.000014 0.000593 0.005359 -0.046247 0.365910 36 H -0.001362 -0.023154 -0.009207 -0.000195 0.000008 -0.000015 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.372792 -0.028881 -0.006359 0.000036 0.000010 -0.000011 43 H 0.387118 -0.039417 0.005650 -0.000003 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000067 -0.073222 0.265284 0.316946 -0.070222 2 F 0.004070 0.000028 0.000000 0.000000 0.000000 0.000000 3 F -0.039000 0.237493 -0.003000 0.000858 0.000000 -0.000000 4 O -0.000078 0.002489 -0.056181 -0.007690 0.000627 0.000025 5 H 0.000006 0.000375 -0.003693 0.001168 -0.000142 -0.000002 6 N 0.000001 0.000009 -0.000000 0.000000 0.000000 0.000000 7 N -0.000032 0.003506 -0.000110 -0.000001 -0.000000 -0.000000 8 N -0.000192 -0.001979 0.004738 -0.000002 -0.000000 -0.000000 9 N -0.000001 -0.000020 -0.046103 0.368709 -0.109662 0.464859 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000010 0.000066 0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000010 -0.000028 0.000276 -0.000003 -0.000000 -0.000000 13 C 0.000741 0.001048 -0.078481 -0.001533 -0.000001 0.000004 14 C 0.008388 -0.043953 0.364034 -0.027699 0.000050 -0.000165 15 C -0.073398 0.481002 -0.070274 0.001674 0.000008 0.000004 16 C -0.061165 -0.042523 0.001686 0.000191 -0.000001 0.000000 17 C -0.023786 -0.025320 0.000099 -0.000005 -0.000000 0.000000 18 C 0.467429 -0.057906 -0.000143 -0.000003 -0.000000 -0.000000 19 C 5.377677 0.577894 0.001255 -0.000015 0.000000 0.000000 20 C 0.577894 4.576004 -0.002618 0.000223 0.000000 0.000000 21 C 0.001255 -0.002618 5.218169 0.453358 0.005082 0.004431 22 C -0.000015 0.000223 0.453358 5.029854 -0.056619 -0.065630 23 C 0.000000 0.000000 0.005082 -0.056619 5.454231 0.441674 24 C 0.000000 0.000000 0.004431 -0.065630 0.441674 4.695362 25 C 0.000000 0.000000 -0.000220 0.012066 -0.069601 0.337968 26 C -0.000000 0.000000 0.000004 -0.000072 -0.016066 -0.044442 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000119 0.006295 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000612 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000207 0.006768 30 C -0.000000 -0.000000 -0.000018 -0.000058 0.011062 -0.041959 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000038 -0.000000 0.000000 0.000000 34 H -0.000118 0.003315 0.000548 -0.000014 -0.000000 -0.000000 35 H -0.031289 0.002912 0.000002 -0.000000 0.000000 0.000000 36 H 0.000162 -0.000356 0.347085 -0.025993 0.000053 0.000434 37 H 0.000000 0.000000 -0.000078 0.002588 0.361375 -0.006450 38 H -0.000000 0.000000 0.000000 -0.000001 0.004187 -0.010062 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000166 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000032 -0.000277 0.000540 -0.011203 42 H 0.000104 0.001098 -0.000869 0.000177 0.000000 0.000000 43 H 0.000000 0.000025 -0.002736 0.001092 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001879 0.000127 -0.000000 -0.000001 0.000013 0.000128 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.063773 0.005044 -0.000124 -0.000003 0.000618 -0.010070 10 N 0.000013 -0.000093 -0.000101 -0.099567 -0.000067 -0.000092 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000220 0.000004 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.012066 -0.000072 0.000002 0.000001 -0.000014 -0.000058 23 C -0.069601 -0.016066 0.000119 -0.000003 -0.000207 0.011062 24 C 0.337968 -0.044442 0.006295 0.000612 0.006768 -0.041959 25 C 4.844024 0.539578 -0.030346 -0.021129 -0.033618 0.499635 26 C 0.539578 4.948674 0.510856 -0.041678 -0.046269 -0.063927 27 C -0.030346 0.510856 4.853965 0.534922 -0.030931 -0.045145 28 C -0.021129 -0.041678 0.534922 4.915960 0.529063 -0.039694 29 C -0.033618 -0.046269 -0.030931 0.529063 4.876034 0.494926 30 C 0.499635 -0.063927 -0.045145 -0.039694 0.494926 4.968844 31 C 0.001111 0.005062 -0.040829 0.246430 -0.041249 0.004722 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000012 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004538 0.002208 0.000075 0.000001 0.000001 -0.000155 38 H -0.034655 0.374340 -0.029111 0.003280 0.000497 0.004088 39 H 0.002574 -0.026794 0.380339 -0.038263 0.003650 0.000529 40 H 0.002744 0.000451 0.003742 -0.039102 0.380902 -0.027060 41 H -0.038662 0.004212 0.000431 0.003415 -0.032022 0.378168 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000037 -0.000060 -0.000000 0.004162 2 F 0.000000 -0.000000 -0.000000 -0.000939 0.000309 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019347 4 O 0.000000 0.000000 0.004324 0.007068 -0.000000 0.002646 5 H 0.000000 0.000000 -0.000159 0.001083 -0.000000 -0.000028 6 N 0.000000 -0.040860 -0.029484 0.000002 0.000000 -0.000000 7 N 0.000000 -0.047403 0.003020 -0.000034 -0.000000 -0.000007 8 N 0.000000 0.005290 -0.040587 0.000126 -0.000000 0.000031 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000731 10 N 0.889438 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404025 0.005415 -0.000004 0.000000 -0.000000 12 C 0.000000 0.005958 0.391180 0.000536 -0.000000 -0.000005 13 C 0.000000 -0.000130 0.001867 -0.000687 0.000000 -0.001362 14 C 0.000000 0.000003 -0.000265 -0.009259 0.000014 -0.023154 15 C -0.000000 0.000003 0.000104 -0.043171 0.000593 -0.009207 16 C 0.000000 0.000004 0.000044 0.359557 0.005359 -0.000195 17 C -0.000000 0.000001 -0.000000 -0.016578 -0.046247 0.000008 18 C -0.000000 0.000000 0.000000 0.006118 0.365910 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000118 -0.031289 0.000162 20 C 0.000000 0.000000 -0.000005 0.003315 0.002912 -0.000356 21 C -0.000000 -0.000000 0.000038 0.000548 0.000002 0.347085 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.025993 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000434 25 C 0.001111 -0.000000 -0.000000 -0.000000 0.000000 -0.000012 26 C 0.005062 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040829 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246430 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041249 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004722 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.657720 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506450 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470940 0.000047 0.000000 -0.000001 34 H -0.000000 0.000000 0.000047 0.533666 -0.000146 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000146 0.558673 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.466949 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005186 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005320 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000084 0.000001 -0.000000 0.000368 43 H -0.000000 0.000005 0.001034 -0.000007 -0.000000 0.000123 37 38 39 40 41 42 1 S -0.027210 0.000013 -0.000000 -0.000000 0.000081 -0.000024 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013665 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002871 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004462 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028782 9 N 0.003628 0.000022 0.000001 -0.000003 0.015069 0.000002 10 N 0.000000 -0.000000 0.000523 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000046 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003821 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372792 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028881 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006359 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000036 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000104 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001098 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000032 -0.000869 22 C 0.002588 -0.000001 -0.000000 0.000000 -0.000277 0.000177 23 C 0.361375 0.004187 0.000005 0.000001 0.000540 0.000000 24 C -0.006450 -0.010062 -0.000166 -0.000157 -0.011203 0.000000 25 C -0.004538 -0.034655 0.002574 0.002744 -0.038662 0.000000 26 C 0.002208 0.374340 -0.026794 0.000451 0.004212 0.000000 27 C 0.000075 -0.029111 0.380339 0.003742 0.000431 -0.000000 28 C 0.000001 0.003280 -0.038263 -0.039102 0.003415 0.000000 29 C 0.000001 0.000497 0.003650 0.380902 -0.032022 -0.000000 30 C -0.000155 0.004088 0.000529 -0.027060 0.378168 -0.000000 31 C 0.000000 -0.000195 -0.005186 -0.005320 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000084 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000368 37 H 0.429462 0.002429 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002429 0.520090 -0.004051 0.000014 -0.000123 0.000000 39 H -0.000002 -0.004051 0.505697 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507249 -0.004000 0.000000 41 H -0.000007 -0.000123 0.000014 -0.004000 0.508183 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486105 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017097 43 1 S 0.001012 2 F -0.000000 3 F 0.000154 4 O -0.001373 5 H -0.000273 6 N 0.000118 7 N 0.002470 8 N -0.036038 9 N -0.000026 10 N 0.000000 11 C -0.000208 12 C -0.001045 13 C 0.387118 14 C -0.039417 15 C 0.005650 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002736 22 C 0.001092 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001034 34 H -0.000007 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017097 43 H 0.499138 Mulliken charges: 1 1 S 0.449287 2 F -0.307552 3 F -0.320162 4 O -0.566689 5 H 0.359034 6 N -0.520310 7 N -0.289295 8 N -0.297329 9 N -0.495608 10 N -0.532539 11 C 0.187034 12 C 0.283804 13 C -0.073147 14 C 0.147818 15 C -0.005069 16 C -0.240613 17 C 0.348278 18 C -0.242579 19 C -0.208631 20 C 0.287289 21 C -0.063027 22 C 0.048380 23 C -0.343653 24 C 0.292023 25 C 0.054961 26 C -0.151215 27 C -0.114160 28 C 0.045757 29 C -0.108095 30 C -0.133919 31 C 0.288474 32 H 0.166775 33 H 0.192637 34 H 0.158990 35 H 0.143921 36 H 0.218192 37 H 0.236672 38 H 0.169237 39 H 0.181252 40 H 0.180148 41 H 0.176317 42 H 0.197028 43 H 0.200285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.449287 2 F -0.307552 3 F -0.320162 4 O -0.207656 6 N -0.520310 7 N -0.289295 8 N -0.297329 9 N -0.495608 10 N -0.532539 11 C 0.353809 12 C 0.476441 13 C 0.324166 14 C 0.147818 15 C -0.005069 16 C -0.081622 17 C 0.348278 18 C -0.098659 19 C -0.208631 20 C 0.287289 21 C 0.155165 22 C 0.048380 23 C -0.106981 24 C 0.292023 25 C 0.054961 26 C 0.018022 27 C 0.067091 28 C 0.045757 29 C 0.072054 30 C 0.042397 31 C 0.288474 APT charges: 1 1 S 0.543429 2 F -0.826297 3 F -0.360560 4 O -0.544342 5 H 0.249491 6 N -0.641793 7 N -0.317680 8 N -0.396496 9 N 0.140539 10 N -0.622659 11 C 0.293359 12 C 0.437713 13 C 0.587559 14 C -0.014810 15 C 0.440319 16 C -0.287120 17 C 0.796663 18 C 0.699627 19 C -1.040449 20 C 0.099859 21 C 0.741990 22 C -0.196598 23 C -0.724348 24 C -0.212850 25 C 0.188290 26 C -0.182207 27 C 0.056243 28 C -0.105629 29 C -0.008517 30 C -0.222117 31 C 0.525073 32 H 0.075735 33 H 0.125973 34 H 0.121354 35 H -0.094299 36 H 0.085111 37 H 0.188318 38 H 0.098096 39 H 0.061418 40 H 0.065648 41 H 0.114987 42 H 0.068544 43 H -0.006572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.543429 2 F -0.826297 3 F -0.360560 4 O -0.294850 6 N -0.641793 7 N -0.317680 8 N -0.396496 9 N 0.140539 10 N -0.622659 11 C 0.369094 12 C 0.563686 13 C 0.649530 14 C -0.014810 15 C 0.440319 16 C -0.165766 17 C 0.796663 18 C 0.605328 19 C -1.040449 20 C 0.099859 21 C 0.827102 22 C -0.196598 23 C -0.536029 24 C -0.212850 25 C 0.188290 26 C -0.084111 27 C 0.117662 28 C -0.105629 29 C 0.057131 30 C -0.107130 31 C 0.525073 Electronic spatial extent (au): = 101909.0079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5999 Y= -10.8192 Z= 8.3680 Tot= 13.6908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3583 YY= -339.0906 ZZ= -157.2802 XY= -8.7440 XZ= 43.2245 YZ= -28.3914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.8847 YY= -112.8476 ZZ= 68.9628 XY= -8.7440 XZ= 43.2245 YZ= -28.3914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.3768 YYY= -5945.0511 ZZZ= -4911.4173 XYY= -551.3051 XXY= -1396.7642 XXZ= -1139.4011 XZZ= 115.8523 YZZ= -2168.1088 YYZ= -2022.7174 XYZ= 221.1956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7837.5287 YYYY= -84373.3725 ZZZZ= -107912.8027 XXXY= -8337.8309 XXXZ= -5401.7380 YYYX= -10568.6077 YYYZ= -38133.7988 ZZZX= -507.3444 ZZZY= -50172.9591 XXYY= -12414.6438 XXZZ= -12299.1360 YYZZ= -34769.6463 XXYZ= -8944.3943 YYXZ= -834.5056 ZZXY= 315.2643 N-N= 2.801596217536D+03 E-N=-9.707814103084D+03 KE= 1.741005156878D+03 Exact polarizability: 228.257 -68.387 533.830 24.774-303.4221163.437 Approx polarizability: 316.120-219.0391245.319 240.008********2156.897 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6883 -2.3346 -0.0009 0.0014 0.0016 6.0595 Low frequencies --- 12.5229 16.7726 28.8222 Diagonal vibrational polarizability: 355.7350939 237.3835585 418.0599504 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 -- 11.2404 16.5561 28.7677 Red. masses -- 5.2742 5.6800 8.2968 Frc consts -- 0.0004 0.0009 0.0040 IR Inten -- 0.8832 0.3150 3.5978 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.03 0.00 -0.00 -0.16 -0.07 -0.01 2 9 0.09 0.01 -0.14 0.11 -0.06 -0.14 -0.01 -0.05 0.07 3 9 -0.05 0.01 0.00 -0.11 0.02 0.01 0.06 -0.08 0.01 4 8 -0.07 0.01 -0.00 -0.04 0.01 0.00 0.06 -0.08 -0.00 5 1 -0.07 0.02 -0.02 -0.03 -0.00 -0.01 0.06 -0.09 -0.04 6 7 0.04 -0.03 0.07 0.06 0.04 0.07 0.00 0.25 -0.14 7 7 0.02 -0.02 0.05 0.01 0.04 0.06 0.10 0.16 0.10 8 7 -0.01 -0.01 0.05 -0.01 0.03 0.05 0.04 0.06 -0.01 9 7 -0.06 0.01 0.00 -0.07 -0.00 0.00 -0.03 -0.05 -0.02 10 7 0.12 -0.04 0.06 0.16 0.00 0.06 0.18 0.14 -0.01 11 6 0.05 -0.03 0.06 0.05 0.04 0.07 0.07 0.27 0.02 12 6 -0.00 -0.02 0.07 0.02 0.04 0.06 -0.01 0.12 -0.15 13 6 -0.05 0.00 0.04 -0.05 0.03 0.04 0.05 -0.06 0.02 14 6 -0.06 0.01 -0.00 -0.06 0.01 0.00 0.05 -0.08 0.01 15 6 -0.02 0.01 -0.04 -0.03 -0.01 -0.03 0.04 -0.07 0.03 16 6 0.02 0.01 -0.07 0.02 -0.02 -0.07 0.02 -0.07 0.04 17 6 0.06 0.01 -0.10 0.05 -0.04 -0.11 0.00 -0.06 0.06 18 6 0.06 0.01 -0.11 0.02 -0.04 -0.11 0.00 -0.06 0.07 19 6 0.02 0.01 -0.07 -0.04 -0.02 -0.07 0.02 -0.07 0.05 20 6 -0.02 0.01 -0.03 -0.06 -0.01 -0.03 0.04 -0.07 0.03 21 6 -0.08 0.02 -0.01 -0.09 0.01 -0.00 0.03 -0.09 0.01 22 6 -0.07 0.01 -0.01 -0.07 0.00 -0.00 -0.04 -0.08 -0.01 23 6 -0.04 0.01 -0.00 -0.02 -0.01 0.00 -0.20 -0.05 -0.02 24 6 -0.03 0.01 0.00 -0.04 -0.01 0.00 -0.11 -0.04 -0.02 25 6 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.08 -0.01 -0.02 26 6 0.22 0.01 0.06 -0.19 -0.02 -0.03 -0.02 0.02 0.01 27 6 0.25 -0.00 0.07 -0.15 -0.02 -0.02 0.04 0.06 0.02 28 6 0.06 -0.02 0.04 0.07 -0.00 0.03 0.04 0.06 -0.02 29 6 -0.16 -0.03 -0.01 0.24 0.01 0.08 -0.03 0.03 -0.06 30 6 -0.19 -0.02 -0.02 0.20 0.01 0.07 -0.09 -0.00 -0.06 31 6 0.09 -0.03 0.05 0.12 -0.00 0.05 0.11 0.10 -0.01 32 1 0.08 -0.04 0.07 0.08 0.04 0.07 0.11 0.37 0.07 33 1 -0.03 -0.01 0.07 0.01 0.03 0.06 -0.06 0.06 -0.25 34 1 0.02 0.01 -0.07 0.05 -0.03 -0.07 0.01 -0.07 0.03 35 1 0.09 0.01 -0.14 0.05 -0.06 -0.15 -0.01 -0.05 0.09 36 1 -0.09 0.02 -0.01 -0.12 0.01 -0.01 0.08 -0.09 0.02 37 1 -0.04 0.01 -0.00 0.02 -0.01 0.00 -0.28 -0.04 -0.02 38 1 0.38 0.03 0.09 -0.37 -0.04 -0.07 -0.01 0.02 0.04 39 1 0.42 0.01 0.11 -0.29 -0.03 -0.06 0.09 0.08 0.05 40 1 -0.31 -0.04 -0.03 0.41 0.03 0.12 -0.03 0.04 -0.08 41 1 -0.35 -0.02 -0.05 0.33 0.02 0.10 -0.13 -0.03 -0.09 42 1 -0.05 0.00 0.04 -0.07 0.04 0.05 0.05 -0.08 0.11 43 1 -0.07 0.00 0.06 -0.06 0.04 0.06 0.04 -0.13 -0.03 4 5 6 A A A Frequencies -- 31.1964 43.9930 44.6792 Red. masses -- 8.4685 8.0327 7.9171 Frc consts -- 0.0049 0.0092 0.0093 IR Inten -- 0.8633 2.3052 2.6241 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.03 -0.08 0.13 -0.09 0.03 -0.03 -0.07 -0.01 2 9 -0.18 -0.01 0.16 -0.13 0.16 -0.02 0.19 0.06 -0.11 3 9 0.01 0.04 -0.07 -0.04 -0.04 0.05 -0.13 0.03 0.21 4 8 0.07 0.04 -0.03 -0.12 -0.04 -0.08 0.06 -0.01 -0.03 5 1 0.08 0.02 -0.08 -0.13 -0.04 -0.00 0.06 -0.01 -0.05 6 7 0.30 -0.11 0.16 0.17 0.03 0.06 0.04 -0.05 0.02 7 7 0.02 -0.06 -0.05 0.12 0.01 0.10 -0.23 -0.03 -0.11 8 7 0.10 0.01 0.03 -0.01 -0.02 0.05 0.01 0.01 -0.03 9 7 -0.04 0.03 -0.05 -0.07 -0.10 -0.03 0.04 -0.07 0.00 10 7 0.16 -0.05 0.02 -0.04 0.18 -0.12 0.05 0.16 -0.08 11 6 0.15 -0.13 0.03 0.22 0.04 0.11 -0.20 -0.07 -0.08 12 6 0.27 -0.03 0.15 0.02 -0.01 0.02 0.17 -0.00 0.05 13 6 0.04 0.08 -0.00 -0.09 -0.06 0.04 0.03 0.04 -0.03 14 6 0.04 0.04 -0.03 -0.11 -0.05 -0.04 0.04 -0.01 0.01 15 6 -0.00 0.02 -0.01 -0.07 -0.00 -0.03 0.01 0.02 0.05 16 6 -0.05 0.01 0.05 -0.10 0.05 -0.05 0.10 0.03 -0.04 17 6 -0.13 -0.00 0.10 -0.09 0.10 -0.01 0.08 0.05 -0.01 18 6 -0.15 -0.00 0.10 -0.07 0.10 0.04 -0.04 0.05 0.12 19 6 -0.10 0.01 0.04 -0.04 0.05 0.06 -0.13 0.04 0.21 20 6 -0.03 0.02 -0.02 -0.05 0.00 0.02 -0.08 0.03 0.16 21 6 0.01 0.04 -0.03 -0.13 -0.08 -0.03 0.06 -0.05 0.02 22 6 -0.04 0.03 -0.05 -0.05 -0.10 -0.02 0.03 -0.07 0.00 23 6 -0.13 0.02 -0.09 0.19 -0.08 0.05 -0.06 -0.07 -0.01 24 6 -0.08 0.02 -0.06 0.06 -0.09 0.01 -0.01 -0.07 -0.01 25 6 -0.06 0.00 -0.05 0.05 -0.05 -0.01 -0.01 -0.04 -0.02 26 6 -0.04 -0.01 -0.06 0.04 -0.01 0.03 -0.00 -0.00 0.01 27 6 0.01 -0.02 -0.04 0.02 0.04 0.00 0.01 0.04 0.00 28 6 0.04 -0.02 -0.02 0.01 0.05 -0.06 0.01 0.05 -0.05 29 6 0.01 -0.01 -0.01 0.03 0.01 -0.09 -0.01 0.01 -0.08 30 6 -0.04 0.00 -0.03 0.04 -0.04 -0.06 -0.02 -0.03 -0.07 31 6 0.10 -0.04 0.00 -0.01 0.12 -0.09 0.03 0.10 -0.06 32 1 0.12 -0.20 -0.01 0.34 0.07 0.15 -0.36 -0.10 -0.13 33 1 0.36 0.02 0.24 -0.06 -0.03 -0.02 0.37 0.02 0.12 34 1 -0.04 0.01 0.05 -0.12 0.05 -0.08 0.20 0.03 -0.13 35 1 -0.21 -0.01 0.16 -0.06 0.14 0.07 -0.06 0.04 0.14 36 1 0.03 0.04 -0.02 -0.20 -0.08 -0.03 0.07 -0.06 0.06 37 1 -0.18 0.01 -0.11 0.32 -0.08 0.09 -0.10 -0.07 -0.02 38 1 -0.05 -0.01 -0.08 0.03 -0.01 0.07 0.01 -0.01 0.05 39 1 0.03 -0.03 -0.05 0.01 0.08 0.03 0.02 0.07 0.03 40 1 0.03 -0.01 0.01 0.02 0.02 -0.14 -0.02 0.02 -0.12 41 1 -0.05 0.01 -0.03 0.05 -0.08 -0.09 -0.03 -0.06 -0.09 42 1 -0.01 0.10 -0.06 -0.09 -0.07 0.08 -0.01 0.05 -0.06 43 1 0.04 0.15 0.05 -0.14 -0.08 0.05 0.07 0.08 -0.03 7 8 9 A A A Frequencies -- 59.0159 63.1942 85.8864 Red. masses -- 8.1687 7.1761 8.1009 Frc consts -- 0.0168 0.0169 0.0352 IR Inten -- 0.2444 0.6571 0.4589 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.01 0.05 0.12 0.02 0.00 -0.05 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.03 -0.01 -0.03 -0.08 0.11 3 9 0.12 -0.03 -0.06 -0.08 0.06 0.07 -0.02 0.10 -0.04 4 8 0.02 -0.00 0.01 0.06 0.04 0.01 0.08 0.10 0.04 5 1 0.02 -0.02 0.07 0.06 0.03 0.02 0.10 0.06 -0.03 6 7 -0.02 0.03 0.03 -0.17 -0.10 -0.03 -0.20 -0.05 0.13 7 7 -0.21 0.02 -0.01 0.27 -0.05 -0.00 0.07 0.03 0.04 8 7 -0.00 0.03 0.03 0.01 -0.03 -0.02 0.02 0.09 0.09 9 7 -0.18 -0.03 -0.03 -0.06 0.01 -0.03 0.02 -0.09 0.04 10 7 0.27 0.05 0.06 0.22 0.00 0.04 -0.04 0.24 -0.17 11 6 -0.21 0.02 -0.01 0.15 -0.09 -0.00 -0.07 -0.06 0.06 12 6 0.11 0.03 0.05 -0.25 -0.05 -0.04 -0.15 0.04 0.14 13 6 0.00 0.01 0.03 0.04 0.04 -0.03 0.02 0.17 0.07 14 6 -0.00 -0.00 0.02 0.05 0.04 0.00 0.02 0.11 0.05 15 6 0.01 0.00 0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.04 0.01 0.04 0.07 0.01 -0.01 -0.01 0.03 0.08 17 6 0.01 0.02 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.13 0.02 -0.08 -0.10 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.13 0.02 0.12 0.08 0.01 -0.14 20 6 0.10 -0.00 -0.05 -0.06 0.03 0.07 0.03 0.06 -0.05 21 6 -0.06 -0.00 0.00 0.04 0.04 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.02 -0.01 -0.01 -0.03 0.00 23 6 0.11 -0.03 0.03 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.10 -0.03 -0.01 -0.06 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.16 -0.03 -0.03 -0.12 -0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.12 -0.01 -0.05 0.05 -0.10 0.03 27 6 -0.09 -0.01 -0.01 -0.08 -0.01 -0.04 0.05 -0.05 0.02 28 6 -0.05 -0.01 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.12 -0.02 -0.03 -0.10 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.17 -0.03 -0.04 -0.14 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.11 0.02 0.02 0.08 -0.00 0.01 0.01 0.08 -0.10 32 1 -0.36 0.02 -0.05 0.30 -0.12 0.01 -0.06 -0.12 0.03 33 1 0.28 0.03 0.09 -0.49 -0.04 -0.06 -0.22 0.08 0.19 34 1 -0.12 0.01 0.10 0.15 0.01 -0.05 -0.04 0.03 0.15 35 1 0.17 0.04 -0.11 -0.15 -0.03 0.14 0.11 -0.06 -0.16 36 1 -0.15 -0.00 -0.02 0.01 0.03 0.00 -0.03 0.04 0.11 37 1 0.24 -0.03 0.06 0.06 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.17 -0.03 -0.02 -0.12 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.06 -0.00 0.00 -0.05 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.10 -0.02 -0.04 -0.10 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.20 -0.04 -0.06 -0.16 -0.00 -0.05 0.06 -0.17 -0.08 42 1 0.00 0.01 0.06 0.04 0.05 -0.09 -0.03 0.19 0.00 43 1 -0.00 -0.01 0.02 0.06 0.08 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.4640 127.5745 138.9279 Red. masses -- 6.7467 7.7816 9.5569 Frc consts -- 0.0434 0.0746 0.1087 IR Inten -- 3.7751 1.3423 2.5166 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.02 0.07 -0.04 -0.07 -0.14 0.02 0.07 3 9 -0.12 0.04 0.09 0.10 0.04 -0.19 -0.18 -0.01 0.17 4 8 -0.02 0.02 0.00 -0.20 0.04 0.06 -0.04 -0.03 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.04 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.11 0.02 -0.15 -0.01 -0.08 0.05 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.22 0.03 0.10 0.29 0.00 0.01 10 7 0.09 0.08 0.04 0.15 0.21 -0.04 0.17 -0.27 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.04 0.12 12 6 0.00 0.01 -0.09 0.06 -0.04 -0.02 0.01 -0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.01 -0.04 0.12 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.01 0.03 -0.03 0.02 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.15 -0.01 0.06 0.08 -0.00 -0.09 19 6 0.11 0.01 -0.14 -0.13 -0.00 0.04 0.06 -0.00 -0.07 20 6 -0.04 0.03 0.00 -0.00 0.03 -0.05 -0.02 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.17 -0.03 -0.00 23 6 -0.07 -0.03 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.04 -0.03 0.06 0.13 -0.01 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.03 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.02 0.04 -0.11 -0.09 0.00 -0.10 0.09 -0.12 28 6 -0.08 -0.01 0.03 -0.12 -0.09 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 0.13 0.09 -0.20 0.06 0.11 33 1 -0.05 0.03 -0.08 0.11 -0.08 -0.08 0.05 -0.01 0.09 34 1 -0.17 0.02 0.15 0.10 0.02 -0.07 -0.02 -0.01 -0.04 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.14 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.03 -0.00 37 1 -0.17 -0.03 0.00 -0.06 -0.02 -0.10 -0.11 0.02 -0.03 38 1 -0.04 -0.03 0.07 -0.00 -0.08 0.02 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.14 0.11 -0.12 40 1 -0.09 -0.02 0.01 -0.15 -0.10 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.08 0.03 0.04 0.05 -0.13 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 0.01 -0.05 0.17 43 1 0.02 0.12 -0.16 -0.12 -0.27 0.03 -0.07 -0.07 0.15 13 14 15 A A A Frequencies -- 153.9617 164.5826 174.2367 Red. masses -- 8.4175 8.8339 9.3715 Frc consts -- 0.1176 0.1410 0.1676 IR Inten -- 11.0447 19.0119 1.5277 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 -0.08 -0.02 0.09 -0.01 0.02 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.14 -0.05 -0.13 -0.04 0.11 3 9 -0.17 0.05 0.24 -0.08 -0.21 0.14 -0.14 0.24 -0.04 4 8 -0.16 0.02 0.11 0.17 -0.07 -0.02 -0.02 0.02 -0.22 5 1 -0.19 0.12 0.11 0.19 -0.16 -0.16 -0.05 0.07 -0.03 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.09 7 7 -0.06 -0.05 0.07 0.06 0.02 -0.01 0.07 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.14 0.08 -0.05 0.04 0.11 -0.01 -0.01 -0.05 -0.01 10 7 -0.07 0.08 -0.13 0.04 0.31 -0.06 -0.07 0.09 0.07 11 6 0.01 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.01 0.03 0.04 0.10 -0.06 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.02 14 6 -0.00 0.00 0.04 0.03 -0.05 -0.06 0.06 -0.00 -0.08 15 6 0.04 0.02 0.05 0.01 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.07 -0.00 -0.08 -0.14 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.01 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.01 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.08 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.03 -0.09 0.00 23 6 0.02 0.06 -0.09 0.02 0.10 -0.02 -0.07 -0.02 0.08 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.00 -0.06 -0.01 0.03 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.01 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.10 -0.07 -0.02 -0.07 -0.18 0.09 0.02 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.06 -0.11 0.15 0.01 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.04 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.01 0.01 0.12 32 1 -0.00 0.15 0.06 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.15 -0.08 -0.09 34 1 0.06 -0.01 0.09 -0.05 -0.08 -0.18 0.27 0.09 -0.18 35 1 0.18 -0.06 -0.11 0.07 0.05 -0.00 -0.14 0.00 -0.02 36 1 0.04 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.11 0.00 0.10 -0.02 -0.10 -0.00 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.03 -0.10 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.05 -0.03 -0.23 -0.06 0.04 -0.03 0.08 40 1 0.09 -0.04 0.04 -0.09 -0.13 0.23 0.02 -0.01 0.13 41 1 -0.03 0.00 -0.02 -0.02 0.07 0.18 -0.06 0.03 0.11 42 1 0.15 -0.23 0.09 -0.05 0.09 -0.02 0.17 -0.12 0.07 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.17 0.03 16 17 18 A A A Frequencies -- 190.0125 220.9640 239.3404 Red. masses -- 7.5071 7.2582 6.9407 Frc consts -- 0.1597 0.2088 0.2343 IR Inten -- 3.3825 8.7754 5.4257 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.10 2 9 0.03 -0.07 0.11 0.14 -0.06 -0.02 0.05 0.04 -0.12 3 9 0.00 0.08 0.04 0.01 0.09 -0.04 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.09 -0.02 -0.06 0.08 0.10 -0.04 -0.04 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.03 -0.00 0.05 0.13 -0.05 0.06 8 7 -0.02 -0.01 -0.05 0.05 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.01 10 7 0.18 0.02 0.06 0.04 0.11 -0.13 -0.01 -0.03 0.11 11 6 0.03 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 -0.00 -0.01 -0.05 0.01 -0.01 0.03 0.14 -0.07 -0.06 13 6 0.02 -0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.14 -0.00 0.10 16 6 0.08 0.02 0.02 -0.19 0.05 0.21 -0.26 0.01 0.18 17 6 0.05 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.01 -0.01 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.11 -0.00 0.03 21 6 -0.12 -0.02 -0.04 0.03 -0.11 -0.03 0.06 0.02 -0.01 22 6 -0.25 -0.02 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.28 0.01 0.08 -0.04 0.09 0.09 0.07 -0.03 -0.07 24 6 0.17 0.01 0.05 0.00 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.03 0.14 -0.08 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.06 0.03 -0.17 -0.01 -0.01 0.11 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.07 0.09 28 6 -0.22 -0.01 -0.04 -0.01 -0.15 -0.04 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.01 0.12 0.01 0.01 -0.07 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.05 -0.03 0.08 0.06 32 1 0.04 -0.02 -0.05 -0.06 0.01 0.03 -0.21 0.07 -0.03 33 1 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.22 -0.11 -0.11 34 1 0.11 0.02 0.02 -0.23 0.05 0.27 -0.35 0.01 0.22 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.13 0.02 -0.19 36 1 -0.11 -0.02 -0.02 0.07 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.53 0.02 0.15 -0.08 0.14 0.15 0.14 -0.06 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.29 -0.03 -0.02 0.17 39 1 -0.21 -0.01 -0.04 0.04 -0.21 -0.20 -0.04 0.10 0.11 40 1 -0.18 -0.01 -0.04 -0.04 -0.06 0.19 0.00 0.02 -0.08 41 1 0.17 0.01 0.05 -0.00 0.20 0.08 0.02 -0.09 0.00 42 1 0.02 0.00 -0.05 -0.04 -0.01 0.04 0.16 -0.08 0.02 43 1 0.05 0.00 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 274.8893 285.1278 293.8799 Red. masses -- 10.6532 6.0906 6.7848 Frc consts -- 0.4743 0.2917 0.3452 IR Inten -- 4.8790 3.4675 3.9929 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.03 0.18 -0.14 -0.02 0.03 -0.04 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.02 0.01 -0.02 0.00 0.04 -0.01 3 9 -0.10 0.11 -0.11 -0.00 -0.03 -0.00 -0.04 0.13 -0.05 4 8 0.19 0.02 0.42 -0.10 0.03 0.11 0.33 -0.09 -0.08 5 1 0.22 -0.06 0.18 -0.12 0.13 -0.04 0.39 -0.35 -0.19 6 7 0.02 0.01 -0.10 -0.04 -0.01 -0.01 0.08 0.04 0.01 7 7 0.01 -0.06 0.04 0.08 0.02 -0.06 -0.17 -0.07 0.14 8 7 0.04 -0.11 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.13 -0.01 0.04 0.06 0.00 0.03 0.09 0.02 0.02 10 7 0.10 -0.05 -0.14 -0.12 -0.02 -0.08 -0.07 0.00 -0.00 11 6 -0.01 0.03 -0.02 -0.02 -0.02 -0.05 0.03 0.05 0.12 12 6 0.06 -0.08 -0.10 0.06 0.04 0.01 -0.12 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.02 0.03 14 6 0.09 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.02 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.00 -0.01 0.00 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 21 6 0.03 0.07 0.12 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.08 -0.00 0.13 0.29 0.01 0.13 0.12 0.01 -0.00 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.10 -0.00 -0.02 27 6 0.01 -0.05 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.00 28 6 -0.05 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.01 0.04 32 1 -0.04 0.10 0.01 -0.07 -0.06 -0.08 0.14 0.15 0.19 33 1 0.10 -0.12 -0.16 0.08 0.06 0.04 -0.15 -0.15 -0.14 34 1 -0.04 -0.01 -0.03 -0.00 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.01 -0.02 0.00 0.01 -0.02 36 1 -0.04 0.07 0.17 0.18 0.00 0.11 -0.06 -0.03 -0.10 37 1 -0.10 0.03 0.17 0.50 0.03 0.19 0.17 0.01 -0.01 38 1 0.16 -0.03 -0.05 -0.31 -0.03 -0.12 -0.17 -0.01 -0.03 39 1 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 41 1 0.15 -0.03 -0.07 -0.28 -0.01 -0.08 -0.16 -0.01 -0.03 42 1 0.17 -0.03 -0.08 0.01 0.02 0.02 0.01 -0.02 -0.11 43 1 0.09 -0.01 0.02 0.03 0.02 -0.01 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 311.8948 344.4068 360.5271 Red. masses -- 10.5046 8.0449 4.5359 Frc consts -- 0.6021 0.5622 0.3474 IR Inten -- 7.9593 29.0746 16.5968 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.06 -0.05 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.00 -0.11 -0.01 4 8 -0.03 0.04 0.35 -0.11 -0.27 0.05 -0.00 0.10 -0.16 5 1 -0.02 0.12 -0.10 -0.13 -0.19 0.08 -0.03 0.18 -0.05 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.02 0.09 -0.09 -0.08 0.00 0.04 8 7 -0.05 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.00 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.06 -0.02 0.02 14 6 0.04 0.07 0.04 0.01 -0.26 0.03 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.04 0.01 -0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.02 0.00 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 -0.00 21 6 0.08 0.04 -0.00 0.17 -0.12 -0.01 0.34 -0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.07 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.02 0.17 -0.09 0.01 -0.01 0.02 0.03 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 -0.00 0.16 -0.02 0.01 0.00 -0.04 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.05 -0.01 -0.02 32 1 0.03 0.03 0.04 0.03 -0.14 -0.06 0.08 0.02 0.08 33 1 -0.03 -0.01 -0.00 -0.06 0.18 0.20 -0.11 0.00 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.05 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.02 -0.04 0.06 -0.04 0.02 0.03 -0.04 -0.09 36 1 0.08 0.02 0.16 0.42 -0.11 -0.13 0.67 -0.02 0.22 37 1 0.10 -0.05 -0.09 0.11 0.01 -0.04 0.24 -0.00 0.07 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.05 0.29 0.20 0.04 -0.04 0.00 0.07 0.01 0.02 42 1 0.06 -0.00 -0.01 -0.22 -0.05 0.17 0.19 -0.06 0.07 43 1 0.02 -0.00 0.00 0.10 -0.07 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 379.3038 394.5736 400.7395 Red. masses -- 7.6999 3.0259 3.0264 Frc consts -- 0.6527 0.2776 0.2864 IR Inten -- 2.5223 34.2867 3.3398 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 2 9 0.06 -0.01 -0.19 -0.06 0.09 -0.05 -0.05 0.11 -0.05 3 9 -0.07 0.04 0.19 0.04 0.06 -0.00 -0.01 0.03 -0.01 4 8 -0.01 0.04 -0.01 -0.07 0.06 -0.08 0.02 0.11 -0.08 5 1 -0.01 0.07 0.05 -0.10 0.11 0.21 0.00 0.11 0.16 6 7 0.01 0.00 0.02 -0.00 0.02 -0.06 0.01 -0.02 0.02 7 7 -0.03 0.00 -0.00 0.01 -0.05 0.07 -0.01 0.03 -0.06 8 7 -0.03 0.01 -0.00 0.03 -0.09 0.03 -0.03 0.05 -0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.04 -0.02 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 0.02 -0.03 -0.03 12 6 -0.02 0.00 0.01 0.04 -0.07 -0.05 -0.03 0.04 0.01 13 6 0.03 -0.01 0.01 -0.06 0.16 -0.05 0.09 -0.11 0.05 14 6 0.03 0.02 0.00 -0.02 0.03 0.00 0.03 0.09 0.01 15 6 0.10 0.03 -0.10 -0.02 -0.01 0.04 0.01 0.00 0.02 16 6 -0.10 0.00 0.06 0.05 -0.09 0.01 0.00 -0.09 0.07 17 6 -0.23 -0.04 0.12 0.04 -0.11 0.01 0.04 -0.10 0.03 18 6 -0.25 -0.05 0.23 0.05 -0.11 0.07 0.07 -0.11 0.02 19 6 0.26 -0.07 -0.24 0.04 -0.08 0.02 -0.02 -0.04 0.02 20 6 0.27 0.00 -0.19 0.03 -0.01 0.06 -0.02 -0.00 0.04 21 6 0.04 0.01 0.01 -0.01 0.02 0.01 -0.13 0.05 -0.02 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.04 -0.01 0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.04 -0.01 0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 0.02 0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 30 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.04 0.01 -0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.01 0.01 32 1 0.02 -0.00 0.01 -0.06 0.10 0.05 0.05 -0.07 -0.04 33 1 -0.03 0.01 0.01 0.06 -0.12 -0.12 -0.04 0.06 0.05 34 1 -0.08 -0.00 0.11 0.15 -0.10 0.05 0.05 -0.10 0.14 35 1 -0.43 0.02 0.46 0.01 -0.14 0.09 0.06 -0.17 -0.02 36 1 0.05 0.01 0.02 -0.01 0.01 0.03 -0.31 0.05 -0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.01 -0.11 -0.02 -0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.03 0.02 -0.01 39 1 0.01 0.00 0.01 -0.00 -0.01 -0.02 -0.09 -0.02 -0.04 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.09 0.01 -0.02 42 1 0.08 -0.03 0.04 -0.32 0.27 -0.41 0.40 -0.23 0.34 43 1 0.02 -0.07 -0.02 0.09 0.54 0.15 -0.10 -0.48 -0.12 28 29 30 A A A Frequencies -- 405.2953 444.0189 450.5743 Red. masses -- 2.9284 9.0521 6.4352 Frc consts -- 0.2834 1.0515 0.7697 IR Inten -- 0.0079 419.2254 66.4679 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.04 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.00 -0.18 -0.20 -0.15 0.08 0.08 0.07 3 9 0.00 -0.00 0.00 0.23 0.11 0.16 -0.10 -0.04 -0.09 4 8 -0.00 -0.01 0.01 0.09 -0.00 -0.00 0.01 -0.04 -0.07 5 1 -0.00 -0.01 -0.02 0.11 -0.15 0.18 0.04 -0.07 -0.39 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.04 0.01 -0.03 0.04 -0.00 -0.03 8 7 0.00 -0.01 0.00 0.03 0.02 -0.01 0.03 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.01 -0.07 0.10 0.01 -0.11 0.20 10 7 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.07 0.02 -0.06 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 12 6 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.03 0.00 -0.02 13 6 -0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 14 6 -0.00 -0.01 -0.00 -0.05 0.01 0.06 -0.05 -0.03 0.05 15 6 -0.00 -0.00 -0.00 -0.09 0.08 0.06 -0.02 -0.05 0.05 16 6 -0.00 0.01 -0.01 -0.04 0.17 -0.12 0.07 -0.05 -0.00 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.25 0.05 0.03 0.10 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.08 -0.04 0.02 0.06 19 6 0.00 0.00 -0.00 0.01 -0.22 0.09 0.06 0.06 -0.10 20 6 0.00 -0.00 -0.00 0.08 0.08 0.23 -0.05 -0.05 -0.08 21 6 0.02 -0.01 0.00 -0.03 0.01 0.08 -0.07 -0.02 0.10 22 6 -0.01 0.00 -0.00 -0.01 0.01 0.08 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.03 -0.11 0.01 0.08 -0.16 0.00 24 6 0.00 0.00 -0.00 -0.01 -0.11 0.06 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.03 0.09 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.08 -0.06 0.01 0.10 -0.06 27 6 -0.20 -0.02 -0.05 0.03 0.00 -0.04 0.09 0.01 -0.03 28 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.02 0.05 0.00 0.05 0.04 0.06 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.12 0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 0.00 -0.02 -0.09 0.00 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 33 1 0.00 -0.01 -0.00 0.04 0.02 0.01 0.05 0.00 -0.02 34 1 -0.01 0.01 -0.02 0.03 0.16 -0.03 0.08 -0.04 -0.13 35 1 -0.01 0.02 0.00 0.04 0.27 0.03 -0.11 -0.07 0.07 36 1 0.05 -0.01 0.01 -0.03 0.01 0.08 -0.10 -0.01 0.05 37 1 -0.01 0.01 0.00 0.06 -0.17 -0.08 0.17 -0.26 -0.12 38 1 0.46 0.04 0.12 0.05 0.10 -0.13 0.11 0.13 -0.16 39 1 -0.42 -0.03 -0.10 0.05 -0.03 -0.06 0.20 -0.02 -0.03 40 1 0.45 0.04 0.11 0.01 0.04 0.12 0.15 0.08 0.22 41 1 -0.42 -0.04 -0.10 -0.00 0.15 0.03 0.05 0.22 0.06 42 1 -0.04 0.03 -0.04 0.11 -0.10 0.15 -0.02 -0.02 0.05 43 1 0.02 0.06 0.01 -0.12 -0.21 -0.04 -0.02 -0.04 0.00 31 32 33 A A A Frequencies -- 461.4407 484.7898 500.1653 Red. masses -- 5.4716 5.3320 1.1823 Frc consts -- 0.6864 0.7383 0.1743 IR Inten -- 0.5445 13.2860 38.7293 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 0.00 0.02 -0.01 -0.02 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.03 0.02 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.03 -0.07 0.01 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.08 -0.10 0.14 0.12 -0.02 -0.10 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.10 -0.05 0.05 -0.02 -0.05 0.06 -0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.24 -0.06 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.16 0.01 0.11 0.01 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.04 0.02 -0.02 18 6 -0.05 0.04 0.01 0.09 0.03 -0.11 -0.03 0.02 -0.01 19 6 0.04 0.00 -0.07 -0.21 -0.04 0.23 -0.01 0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.14 -0.01 0.00 -0.02 21 6 0.07 -0.02 0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.07 -0.05 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.06 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.08 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.01 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.03 0.07 0.03 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.00 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.48 0.01 0.29 -0.02 0.01 0.11 35 1 -0.11 0.03 0.06 0.21 0.05 -0.22 -0.09 0.01 0.05 36 1 0.19 -0.02 0.07 -0.05 0.01 -0.02 -0.01 0.01 -0.03 37 1 -0.21 -0.11 -0.13 0.00 -0.12 -0.05 0.03 -0.02 -0.00 38 1 -0.13 0.04 -0.10 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.05 -0.13 -0.03 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.04 -0.05 0.03 0.05 0.03 -0.00 -0.01 41 1 -0.17 0.07 -0.02 -0.02 0.07 0.01 0.00 0.01 -0.00 42 1 -0.05 0.01 -0.02 -0.08 0.11 -0.14 -0.03 -0.01 0.00 43 1 0.05 0.04 0.00 0.19 0.22 0.04 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 535.5123 544.3033 559.1755 Red. masses -- 6.1010 6.8953 6.3105 Frc consts -- 1.0308 1.2036 1.1625 IR Inten -- 892.3071 58.5504 1.4561 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.02 0.13 0.12 -0.07 -0.03 -0.01 2 9 -0.06 0.02 -0.06 -0.02 0.01 -0.02 0.03 -0.01 0.04 3 9 0.10 -0.04 0.10 0.03 -0.01 0.04 -0.02 0.05 -0.01 4 8 0.07 -0.10 0.07 0.01 -0.03 0.02 0.06 0.04 -0.02 5 1 0.10 -0.30 0.11 0.05 -0.08 -0.46 0.10 -0.15 -0.04 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.01 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.02 0.02 -0.01 -0.04 0.05 -0.14 0.01 -0.03 10 7 0.02 -0.04 -0.10 -0.07 0.11 0.23 -0.10 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.10 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.00 0.17 -0.11 0.01 0.06 -0.04 -0.05 -0.04 -0.02 16 6 0.03 -0.07 0.07 0.01 -0.03 0.03 -0.02 -0.04 -0.03 17 6 0.04 -0.15 0.02 0.01 -0.06 0.01 0.04 0.01 -0.01 18 6 0.06 -0.15 0.04 0.03 -0.06 0.01 0.04 0.01 0.05 19 6 -0.13 0.31 -0.03 -0.06 0.11 -0.00 0.02 -0.03 0.07 20 6 -0.00 0.23 -0.12 0.01 0.08 -0.05 0.07 -0.05 -0.03 21 6 0.06 -0.07 -0.02 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.02 -0.00 -0.02 0.02 0.03 0.36 0.03 0.09 23 6 0.01 0.00 -0.04 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.03 0.02 0.04 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.01 0.03 0.09 0.06 -0.06 -0.19 -0.04 -0.00 -0.02 26 6 -0.01 -0.00 0.08 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.01 0.07 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.05 -0.10 -0.15 0.10 0.00 0.02 31 6 0.04 -0.03 -0.08 -0.04 -0.01 0.25 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.08 0.00 0.01 34 1 0.14 -0.08 0.31 0.04 -0.03 0.07 -0.13 -0.04 0.01 35 1 0.03 -0.38 -0.11 0.03 -0.15 -0.05 0.02 0.04 0.09 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.22 0.09 -0.03 37 1 0.09 -0.02 -0.04 0.01 -0.16 0.01 0.24 0.02 0.08 38 1 -0.01 0.00 0.05 0.05 0.01 -0.13 0.31 0.03 0.07 39 1 -0.06 0.04 0.10 0.07 -0.07 -0.31 0.02 -0.01 0.00 40 1 -0.05 0.04 0.10 0.06 -0.07 -0.28 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.05 -0.11 0.29 0.03 0.07 42 1 -0.14 -0.04 0.03 -0.05 -0.01 0.01 0.00 -0.09 0.12 43 1 -0.17 -0.06 -0.01 -0.06 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 568.1109 570.7642 581.7162 Red. masses -- 3.7251 6.7729 3.7277 Frc consts -- 0.7084 1.3000 0.7432 IR Inten -- 58.4019 2.6532 65.8881 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.00 0.05 -0.00 0.03 0.01 -0.00 2 9 -0.01 0.00 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 -0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.01 5 1 0.10 -0.12 -0.24 -0.04 0.04 0.05 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.03 0.02 0.01 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.02 14 6 -0.10 0.05 0.01 0.04 -0.03 0.02 0.06 -0.02 0.04 15 6 -0.08 -0.02 0.04 0.04 0.02 -0.01 -0.01 0.03 0.06 16 6 -0.06 -0.01 0.02 0.03 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.00 -0.17 -0.07 -0.01 0.05 0.11 -0.01 -0.10 18 6 -0.01 0.01 0.06 -0.01 -0.01 -0.03 -0.05 -0.01 -0.01 19 6 -0.02 -0.03 0.06 -0.02 0.01 -0.03 -0.03 -0.02 -0.04 20 6 0.14 -0.04 -0.11 -0.04 0.03 0.02 0.01 0.02 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.04 0.00 -0.03 -0.04 -0.00 22 6 -0.11 0.01 -0.02 0.00 -0.02 0.02 -0.17 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.03 0.02 0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.02 0.12 -0.07 -0.16 -0.02 -0.03 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.01 -0.20 0.09 -0.01 0.01 -0.01 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.05 29 6 0.02 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.00 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.05 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.01 -0.03 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.37 -0.01 0.19 0.13 0.01 -0.04 -0.12 0.04 0.13 35 1 -0.32 -0.00 0.38 0.08 -0.03 -0.14 -0.24 -0.04 0.16 36 1 0.28 0.03 0.15 -0.09 -0.04 -0.02 0.10 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.03 -0.01 38 1 -0.12 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.11 39 1 -0.04 -0.08 -0.03 0.08 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.01 -0.26 0.21 0.32 0.04 0.07 41 1 -0.13 0.03 -0.02 0.03 0.25 0.07 0.40 0.01 0.10 42 1 0.01 -0.07 0.10 -0.02 0.04 -0.04 0.01 0.04 -0.04 43 1 -0.25 -0.15 -0.01 0.12 0.08 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 595.2869 603.8816 635.0498 Red. masses -- 4.0606 7.1511 8.3073 Frc consts -- 0.8478 1.5365 1.9739 IR Inten -- 133.9148 26.4532 1209.8811 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.02 -0.12 -0.08 0.01 -0.13 -0.06 2 9 -0.04 0.04 0.00 0.04 0.11 0.01 -0.11 -0.17 -0.11 3 9 0.02 -0.06 0.04 0.04 -0.07 0.05 -0.05 0.04 -0.07 4 8 -0.06 -0.05 0.01 0.04 -0.03 -0.06 -0.04 -0.04 -0.06 5 1 -0.08 0.13 -0.27 0.06 -0.16 -0.06 -0.08 0.09 0.24 6 7 0.02 0.00 0.01 -0.02 -0.02 -0.06 0.04 -0.01 -0.03 7 7 -0.03 -0.00 -0.00 0.07 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.01 0.00 0.03 0.01 0.02 9 7 -0.09 0.00 -0.04 -0.02 0.18 0.06 -0.05 0.16 0.13 10 7 0.02 0.00 0.00 -0.01 0.01 0.06 -0.02 0.01 0.07 11 6 0.01 0.00 0.01 -0.01 -0.02 -0.05 0.02 -0.01 -0.03 12 6 -0.03 -0.00 -0.00 0.07 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.12 0.02 0.02 -0.11 -0.00 0.08 0.15 0.03 0.11 14 6 0.09 -0.05 0.04 -0.09 -0.02 0.18 0.06 -0.05 0.13 15 6 -0.00 0.06 0.11 0.10 0.07 0.05 -0.02 -0.06 0.00 16 6 -0.01 0.08 0.10 0.13 0.10 0.06 -0.06 -0.08 -0.06 17 6 0.17 -0.02 -0.15 -0.10 0.02 0.14 -0.01 -0.03 -0.10 18 6 -0.10 -0.04 -0.03 -0.10 -0.05 -0.20 0.14 0.07 0.19 19 6 -0.06 -0.03 -0.09 -0.18 -0.18 -0.04 0.11 0.35 0.09 20 6 -0.01 0.06 -0.04 0.07 0.02 -0.09 -0.02 -0.01 -0.03 21 6 -0.07 -0.07 -0.03 -0.06 -0.03 0.20 -0.07 -0.04 0.16 22 6 0.24 -0.05 0.08 -0.04 0.01 0.14 -0.00 0.06 0.19 23 6 0.03 0.02 0.01 0.01 0.13 -0.07 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.01 0.01 0.11 -0.02 0.00 0.08 0.02 25 6 0.06 -0.00 0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.01 26 6 0.00 -0.01 0.00 0.01 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.00 0.02 0.01 -0.08 0.03 -0.00 -0.12 28 6 0.08 0.01 0.02 -0.00 0.02 0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 -0.01 0.04 0.04 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 -0.03 -0.01 -0.06 0.02 -0.00 -0.03 33 1 -0.08 -0.00 -0.01 0.17 -0.00 -0.03 -0.13 -0.01 -0.08 34 1 -0.14 0.08 0.22 0.26 0.10 -0.00 -0.15 -0.08 0.01 35 1 -0.37 -0.12 0.19 0.09 -0.11 -0.44 0.14 0.11 0.21 36 1 -0.42 -0.06 -0.12 -0.09 -0.03 0.19 -0.17 -0.02 0.05 37 1 0.03 0.01 0.00 -0.03 0.22 0.05 -0.02 0.14 -0.01 38 1 -0.14 -0.02 -0.02 0.02 -0.06 -0.03 0.03 -0.07 -0.09 39 1 -0.16 -0.00 -0.04 0.03 -0.00 -0.09 0.04 -0.02 -0.14 40 1 -0.14 -0.01 -0.04 0.02 0.00 -0.08 0.01 0.01 -0.06 41 1 -0.13 -0.02 -0.03 0.01 -0.06 -0.01 0.00 -0.03 0.01 42 1 0.00 0.07 -0.08 -0.13 0.01 0.08 0.03 0.08 0.00 43 1 0.24 0.14 0.02 -0.06 0.02 0.05 0.31 0.15 0.09 43 44 45 A A A Frequencies -- 657.6061 668.2440 671.0481 Red. masses -- 7.5311 4.3678 4.8557 Frc consts -- 1.9189 1.1492 1.2883 IR Inten -- 6.0170 119.5681 33.3032 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.08 0.01 0.00 -0.07 0.02 -0.00 -0.12 0.03 2 9 0.01 0.01 0.01 0.03 0.04 0.03 0.00 0.02 0.01 3 9 -0.00 0.00 -0.00 0.03 0.00 0.03 0.03 -0.01 0.02 4 8 0.01 0.04 0.02 0.01 -0.04 -0.00 -0.01 -0.07 -0.02 5 1 0.01 0.02 0.05 0.03 -0.12 -0.08 -0.01 -0.00 -0.22 6 7 -0.01 0.00 0.00 0.15 -0.00 0.01 -0.07 0.01 0.03 7 7 0.01 -0.00 0.01 -0.16 -0.01 -0.06 0.06 0.02 0.04 8 7 -0.02 -0.00 -0.00 0.27 0.02 0.07 -0.11 -0.01 -0.05 9 7 0.03 -0.08 -0.03 0.02 0.02 0.06 -0.14 0.02 0.06 10 7 0.00 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.04 12 6 0.02 -0.00 0.01 -0.20 -0.00 -0.06 0.08 0.00 0.06 13 6 -0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 -0.04 -0.09 14 6 -0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.06 -0.05 -0.05 15 6 -0.01 -0.00 -0.01 0.01 0.01 -0.03 0.06 0.00 -0.04 16 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.04 17 6 -0.01 0.01 0.01 0.02 0.00 0.01 0.04 -0.01 -0.03 18 6 0.00 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.02 -0.01 19 6 -0.00 -0.03 0.01 -0.01 -0.06 -0.04 0.01 -0.01 -0.06 20 6 0.01 -0.01 0.00 -0.03 0.02 0.03 -0.08 0.03 0.06 21 6 0.00 -0.07 -0.00 0.02 0.12 -0.05 0.04 0.20 -0.08 22 6 -0.01 -0.11 -0.03 -0.03 0.14 -0.01 0.04 0.24 0.00 23 6 0.00 -0.05 0.02 0.01 -0.04 0.01 -0.02 -0.07 -0.00 24 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.00 0.19 -0.05 0.08 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.07 -0.27 -0.18 0.03 -0.02 -0.03 -0.05 -0.03 -0.06 27 6 0.06 0.04 -0.29 -0.00 0.00 -0.04 0.05 0.00 -0.05 28 6 0.01 0.07 -0.02 0.02 0.00 0.00 -0.05 -0.00 -0.01 29 6 -0.08 0.23 0.22 -0.02 0.02 0.02 0.02 0.04 0.04 30 6 -0.07 -0.08 0.35 0.01 0.00 0.03 -0.06 0.01 0.03 31 6 0.00 0.25 -0.11 -0.00 0.03 -0.01 0.01 0.05 -0.01 32 1 -0.00 0.00 0.01 -0.05 -0.01 -0.04 0.03 -0.00 0.04 33 1 0.05 -0.00 0.01 -0.72 -0.02 -0.18 0.28 0.03 0.13 34 1 0.00 -0.00 -0.01 -0.02 0.01 0.03 -0.07 0.02 0.06 35 1 0.01 0.01 -0.01 -0.06 -0.06 -0.03 -0.09 -0.05 0.02 36 1 -0.01 -0.08 0.10 0.20 0.13 -0.13 -0.01 0.24 -0.33 37 1 0.07 -0.11 -0.06 0.12 -0.03 0.05 -0.44 -0.07 -0.09 38 1 0.04 -0.29 -0.10 -0.01 -0.02 -0.03 0.08 -0.02 -0.04 39 1 0.02 0.09 -0.25 -0.05 -0.01 -0.06 0.21 0.01 -0.02 40 1 -0.09 0.24 0.15 -0.07 0.01 0.01 0.17 0.05 0.09 41 1 -0.08 -0.13 0.31 -0.03 0.00 0.03 0.04 0.02 0.06 42 1 0.04 -0.01 0.01 -0.07 0.01 0.08 -0.07 -0.01 -0.15 43 1 -0.06 -0.04 -0.02 -0.10 0.04 0.14 0.10 0.04 -0.10 46 47 48 A A A Frequencies -- 675.9553 697.5255 701.4488 Red. masses -- 3.8938 3.6354 5.6258 Frc consts -- 1.0483 1.0421 1.6309 IR Inten -- 11.8234 38.8096 30.8556 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.03 2 9 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.03 -0.01 0.03 4 8 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.02 -0.05 -0.02 5 1 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.04 0.05 0.02 6 7 0.07 -0.00 0.00 -0.24 -0.01 -0.06 0.02 0.01 0.05 7 7 -0.05 -0.01 -0.02 -0.23 -0.01 -0.05 0.03 0.02 0.04 8 7 0.11 0.01 0.03 0.09 0.00 0.03 -0.02 -0.01 -0.03 9 7 -0.17 -0.03 -0.08 -0.00 -0.00 0.00 0.06 -0.02 0.01 10 7 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.26 0.01 0.05 -0.04 0.01 0.02 12 6 -0.08 -0.00 -0.03 0.10 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.01 0.02 0.01 0.01 0.01 0.09 -0.02 -0.08 14 6 -0.03 0.02 -0.00 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.08 0.00 0.05 -0.04 0.00 0.03 -0.23 0.01 0.29 16 6 0.03 -0.01 -0.03 0.01 -0.00 -0.01 0.08 0.02 -0.03 17 6 -0.03 -0.00 0.03 -0.01 0.00 0.01 -0.09 -0.01 0.06 18 6 0.03 0.00 -0.01 0.01 -0.00 -0.01 0.08 0.02 -0.07 19 6 -0.03 0.01 0.05 -0.02 -0.00 0.01 -0.11 0.06 0.10 20 6 0.09 -0.01 -0.08 0.03 -0.00 -0.03 0.24 -0.03 -0.24 21 6 0.04 -0.06 0.04 0.00 0.01 -0.01 -0.01 0.12 -0.09 22 6 0.08 -0.09 0.01 0.00 0.01 -0.00 -0.01 0.11 -0.06 23 6 -0.04 0.02 -0.01 -0.00 -0.01 0.00 0.02 -0.05 0.01 24 6 0.29 0.02 0.07 0.00 -0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.09 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.03 0.00 0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.09 -0.01 -0.02 -0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.05 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.08 -0.01 -0.02 -0.00 0.00 0.00 0.02 0.00 0.03 31 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 32 1 -0.05 -0.00 -0.02 0.81 0.03 0.18 -0.12 -0.00 0.00 33 1 -0.29 -0.01 -0.08 0.30 0.00 0.05 -0.04 0.01 0.05 34 1 0.11 -0.01 -0.08 0.06 -0.00 -0.04 0.53 0.02 -0.33 35 1 0.06 0.01 -0.04 0.00 -0.00 -0.01 0.01 0.02 -0.00 36 1 -0.17 -0.07 0.07 0.01 0.01 -0.02 -0.09 0.14 -0.26 37 1 -0.59 -0.00 -0.17 -0.00 -0.01 0.00 0.11 -0.06 0.02 38 1 0.09 0.01 0.03 -0.00 0.00 0.00 -0.01 0.00 0.01 39 1 0.30 0.03 0.09 0.00 0.00 -0.00 -0.08 0.00 -0.02 40 1 0.29 0.03 0.07 -0.00 0.00 0.00 -0.09 0.00 0.01 41 1 0.07 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.00 -0.01 0.07 0.00 0.01 0.05 0.07 -0.01 -0.12 43 1 -0.11 -0.03 0.05 -0.02 0.00 0.02 0.14 0.02 -0.09 49 50 51 A A A Frequencies -- 745.9103 748.8872 773.6969 Red. masses -- 3.2671 5.9951 6.5085 Frc consts -- 1.0710 1.9810 2.2955 IR Inten -- 18.3627 115.3997 22.5849 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.02 0.03 0.06 0.00 -0.01 -0.01 2 9 0.01 0.01 0.01 -0.06 -0.04 -0.08 -0.09 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.02 0.01 0.00 -0.07 -0.07 0.02 0.03 0.03 5 1 0.00 0.03 0.02 0.02 -0.14 -0.10 0.05 -0.05 -0.04 6 7 -0.00 0.01 0.02 0.02 -0.03 -0.10 -0.01 0.02 0.07 7 7 -0.01 0.01 0.01 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.02 -0.00 -0.01 -0.06 0.02 0.07 0.11 -0.01 -0.04 9 7 -0.03 0.02 0.02 0.02 -0.10 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.02 0.02 -0.04 -0.09 -0.01 0.02 0.05 12 6 -0.01 -0.01 0.01 0.03 0.04 -0.07 -0.02 -0.02 0.05 13 6 0.00 -0.01 -0.06 -0.09 0.03 0.29 -0.13 -0.08 -0.23 14 6 0.01 0.01 -0.03 -0.03 -0.05 0.16 -0.01 0.02 -0.07 15 6 -0.02 -0.00 -0.02 0.13 0.02 0.06 0.19 0.12 0.07 16 6 -0.01 -0.02 -0.01 0.06 0.11 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.01 -0.00 -0.00 0.03 0.01 0.04 0.10 -0.03 0.11 19 6 -0.00 -0.01 -0.00 0.03 0.05 0.02 0.08 -0.06 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.05 0.01 0.01 0.22 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.02 0.04 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.02 0.01 0.02 -0.04 0.01 0.00 0.01 0.01 24 6 0.08 0.01 0.04 0.06 -0.03 -0.07 -0.02 0.01 0.03 25 6 -0.23 -0.01 -0.04 -0.07 -0.03 -0.07 0.00 0.01 0.03 26 6 0.09 -0.01 0.02 0.02 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.04 -0.06 0.04 0.03 0.01 -0.03 -0.01 28 6 0.23 0.02 0.05 0.08 0.02 0.04 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.06 -0.01 0.04 0.01 0.02 -0.02 30 6 0.12 0.02 0.01 0.03 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 -0.01 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.02 -0.00 -0.01 -0.08 0.02 -0.01 0.04 33 1 -0.03 0.00 0.03 0.10 -0.01 -0.14 -0.19 0.01 0.08 34 1 -0.03 -0.02 -0.01 0.08 0.10 0.14 0.28 0.28 0.35 35 1 -0.00 -0.01 -0.01 0.05 0.06 0.05 0.16 0.13 0.17 36 1 -0.08 -0.05 0.00 0.15 0.22 0.01 -0.17 -0.03 0.02 37 1 -0.56 0.02 -0.13 -0.23 -0.06 -0.07 0.02 0.01 0.00 38 1 0.42 0.03 0.07 0.13 0.06 0.15 -0.01 -0.03 -0.05 39 1 -0.21 -0.03 -0.06 -0.09 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.24 -0.02 -0.07 -0.09 -0.02 0.02 -0.00 0.02 -0.01 41 1 0.37 0.03 0.06 0.12 0.03 0.15 -0.01 -0.01 -0.06 42 1 0.04 -0.02 -0.05 -0.27 0.08 0.24 -0.10 -0.10 -0.19 43 1 -0.03 -0.04 -0.06 0.04 0.15 0.30 -0.18 -0.07 -0.19 52 53 54 A A A Frequencies -- 790.5567 809.4451 818.7853 Red. masses -- 6.8831 1.6839 2.9358 Frc consts -- 2.5346 0.6500 1.1596 IR Inten -- 17.3121 80.5060 189.6321 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.02 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.01 -0.00 -0.05 -0.06 5 1 0.01 0.03 -0.01 -0.00 0.01 0.00 0.01 -0.08 -0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.01 -0.02 0.02 0.06 7 7 -0.01 0.01 0.02 0.00 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.07 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 0.01 0.00 0.03 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.02 0.04 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.04 13 6 0.00 -0.01 -0.09 0.01 0.02 0.03 -0.01 -0.09 -0.15 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.02 0.01 -0.01 0.12 15 6 0.00 0.01 -0.02 -0.01 0.01 0.00 0.03 -0.06 0.02 16 6 0.01 0.01 -0.01 -0.01 0.02 0.01 0.06 -0.05 -0.05 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 18 6 0.00 -0.01 0.02 0.01 -0.00 0.00 -0.06 0.02 -0.01 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.06 -0.03 20 6 0.00 0.00 0.01 0.01 -0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.04 -0.02 -0.03 -0.04 -0.01 0.16 0.14 22 6 -0.03 0.04 0.10 0.04 0.02 0.02 -0.01 -0.08 -0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 -0.06 0.05 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 0.03 0.03 -0.00 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.31 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 0.02 0.00 0.01 29 6 -0.02 -0.19 0.14 -0.04 0.00 -0.01 -0.01 -0.01 -0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 -0.00 -0.02 0.01 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.06 -0.00 0.03 0.04 -0.00 -0.01 -0.19 0.02 0.06 34 1 -0.07 0.01 0.06 0.10 0.02 -0.04 -0.48 -0.05 0.23 35 1 0.05 0.01 -0.02 -0.02 0.01 0.04 0.08 -0.03 -0.19 36 1 -0.09 -0.12 0.03 0.15 -0.03 -0.02 -0.36 0.16 0.18 37 1 0.04 -0.02 0.08 0.86 0.00 0.22 0.38 0.05 0.10 38 1 -0.10 0.27 0.28 0.19 0.01 0.04 0.04 0.01 0.04 39 1 0.01 0.10 -0.14 0.08 0.00 0.01 0.02 0.01 0.01 40 1 0.02 -0.17 -0.02 0.11 0.01 0.03 0.05 -0.00 -0.00 41 1 -0.09 0.06 0.42 0.23 0.02 0.05 0.08 -0.01 0.03 42 1 0.07 -0.03 -0.07 0.03 0.01 0.04 -0.10 -0.06 -0.23 43 1 -0.03 -0.05 -0.10 -0.01 -0.01 0.03 0.12 0.03 -0.15 55 56 57 A A A Frequencies -- 843.9741 849.5695 862.9059 Red. masses -- 1.6020 1.3458 1.6219 Frc consts -- 0.6723 0.5723 0.7115 IR Inten -- 34.9933 9.8207 342.4209 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 5 1 0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 -0.03 -0.02 6 7 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.03 0.00 0.00 -0.00 0.01 -0.01 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.02 -0.03 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.01 -0.01 -0.03 17 6 0.05 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.06 18 6 0.00 0.03 -0.02 0.00 -0.00 -0.00 0.14 0.00 -0.10 19 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 21 6 -0.00 0.05 0.05 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 -0.00 0.01 -0.01 0.03 0.04 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.00 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.09 0.01 0.01 -0.00 -0.00 0.00 -0.07 0.00 -0.00 34 1 0.75 -0.03 -0.56 -0.01 0.00 0.01 -0.13 -0.01 0.08 35 1 -0.11 0.02 0.10 -0.01 -0.00 0.01 -0.62 -0.01 0.70 36 1 -0.10 0.04 0.10 0.02 0.00 0.01 0.14 0.02 0.08 37 1 0.02 0.04 0.03 -0.01 0.01 0.02 -0.05 0.05 0.07 38 1 0.00 0.01 0.01 0.63 0.06 0.15 -0.02 0.01 0.00 39 1 0.01 0.01 -0.01 0.60 0.05 0.15 -0.02 -0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.27 -0.03 -0.07 0.03 -0.01 -0.01 41 1 -0.00 -0.01 0.01 -0.27 -0.02 -0.06 0.02 -0.01 0.01 42 1 -0.08 -0.02 -0.06 0.01 0.00 -0.00 -0.01 -0.00 -0.04 43 1 0.02 0.02 -0.03 0.01 0.00 -0.00 0.04 0.02 -0.00 58 59 60 A A A Frequencies -- 869.5587 872.4254 879.6942 Red. masses -- 1.4878 1.6355 3.3121 Frc consts -- 0.6628 0.7334 1.5101 IR Inten -- 18.8007 33.8337 499.6179 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.04 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 4 8 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.13 -0.01 5 1 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.27 0.01 6 7 0.04 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.02 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.04 0.01 -0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.00 -0.00 0.18 0.07 -0.02 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 0.04 0.02 15 6 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.09 0.10 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 18 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.07 0.11 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.08 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.02 -0.02 0.07 0.10 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.00 0.02 0.06 25 6 0.00 0.00 0.00 0.12 0.01 0.03 -0.02 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.03 -0.03 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.01 29 6 -0.00 -0.01 -0.00 -0.10 -0.01 -0.03 0.02 -0.05 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.11 -0.00 0.02 -0.00 0.00 -0.00 -0.03 0.01 0.01 33 1 0.95 0.01 0.19 -0.04 -0.00 -0.01 -0.11 -0.02 -0.01 34 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.08 0.06 0.02 35 1 -0.02 -0.00 0.03 0.04 0.00 -0.03 0.37 -0.00 -0.23 36 1 -0.03 0.02 0.03 0.02 0.00 0.01 0.49 0.07 0.22 37 1 -0.00 0.02 0.02 -0.14 0.00 -0.02 -0.13 0.12 0.15 38 1 0.00 0.01 0.00 0.14 0.02 0.04 -0.05 0.02 0.00 39 1 0.00 0.00 -0.01 0.17 0.02 0.04 -0.05 -0.00 -0.08 40 1 0.03 -0.01 -0.00 0.71 0.06 0.17 -0.05 -0.05 -0.06 41 1 0.02 -0.00 0.01 0.56 0.04 0.14 -0.05 -0.05 0.00 42 1 0.00 -0.00 -0.03 0.02 0.00 -0.00 0.34 0.04 -0.06 43 1 0.00 0.01 0.01 0.01 -0.00 -0.00 0.14 -0.03 -0.08 61 62 63 A A A Frequencies -- 903.4485 906.7914 912.6666 Red. masses -- 1.4088 2.1354 3.8051 Frc consts -- 0.6775 1.0345 1.8674 IR Inten -- 16.6645 238.7994 4.0200 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.01 -0.07 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 0.00 -0.00 0.01 0.04 -0.01 0.03 0.13 0.02 5 1 0.00 -0.01 0.00 0.04 -0.11 0.02 0.03 0.13 0.01 6 7 0.03 0.00 0.01 -0.01 0.01 0.03 -0.00 -0.01 -0.00 7 7 0.03 0.00 0.01 -0.01 0.03 -0.01 0.00 0.02 -0.01 8 7 0.01 0.00 0.00 0.03 -0.01 -0.02 0.01 -0.00 0.01 9 7 -0.00 0.00 -0.00 -0.02 0.04 -0.03 -0.02 -0.12 0.04 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.18 -0.01 -0.04 0.03 0.01 0.02 -0.00 -0.01 -0.00 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 0.00 0.02 -0.00 13 6 0.01 0.00 -0.00 0.04 -0.03 -0.06 -0.08 -0.08 0.02 14 6 -0.01 0.00 0.01 -0.06 -0.00 0.07 0.06 -0.06 -0.02 15 6 0.00 -0.00 0.00 0.04 -0.03 0.02 0.04 -0.06 0.09 16 6 0.00 -0.00 0.00 0.01 -0.02 0.03 0.05 -0.04 0.03 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.02 0.03 -0.03 -0.07 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.06 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.02 21 6 -0.02 -0.00 -0.00 -0.16 -0.02 -0.01 -0.09 -0.02 -0.13 22 6 0.01 0.00 0.00 0.06 -0.00 0.02 0.04 0.01 -0.00 23 6 0.00 -0.01 -0.01 0.04 -0.05 -0.09 -0.03 0.12 0.15 24 6 0.00 -0.00 -0.01 0.02 -0.01 -0.07 -0.04 0.03 0.15 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.02 0.02 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.06 -0.03 27 6 -0.00 -0.00 0.01 -0.01 -0.04 0.05 0.02 0.08 -0.09 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 29 6 -0.00 0.01 0.00 -0.01 0.06 0.01 0.01 -0.12 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.07 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.94 0.03 0.22 -0.14 -0.03 -0.04 0.01 -0.03 -0.01 33 1 -0.12 -0.00 -0.02 0.04 -0.00 0.05 -0.01 0.02 0.00 34 1 0.01 -0.00 -0.00 0.06 -0.02 -0.03 -0.07 -0.04 0.06 35 1 -0.01 0.00 0.00 -0.05 0.02 -0.00 0.10 0.04 -0.22 36 1 0.09 -0.01 0.02 0.84 -0.05 0.21 0.63 -0.03 -0.14 37 1 -0.01 -0.01 -0.02 -0.09 -0.09 -0.19 -0.14 0.18 0.22 38 1 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.06 -0.00 39 1 -0.00 -0.00 0.01 -0.02 -0.00 0.08 0.00 0.01 -0.16 40 1 -0.00 0.01 0.01 -0.02 0.05 0.05 0.03 -0.11 -0.10 41 1 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.08 0.02 42 1 0.02 0.00 -0.00 0.02 -0.02 -0.15 -0.29 -0.03 -0.05 43 1 0.01 -0.01 -0.01 0.11 0.02 -0.06 0.02 0.08 0.08 64 65 66 A A A Frequencies -- 936.4858 951.7375 977.8053 Red. masses -- 3.4203 3.9046 6.8992 Frc consts -- 1.7673 2.0838 3.8865 IR Inten -- 815.4131 152.1652 11.4336 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.02 0.01 -0.09 0.00 -0.00 -0.00 2 9 -0.04 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.11 -0.00 -0.02 -0.07 -0.01 0.00 0.01 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.00 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.08 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.05 -0.17 -0.18 8 7 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.01 -0.10 0.05 0.01 0.13 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.12 -0.31 12 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.14 -0.05 -0.00 -0.02 0.06 14 6 -0.04 0.07 -0.10 -0.01 0.03 0.01 -0.01 -0.00 -0.00 15 6 0.10 -0.08 0.08 0.07 -0.05 0.04 -0.00 -0.00 0.00 16 6 0.05 -0.00 0.07 0.05 -0.08 0.07 -0.00 0.00 -0.00 17 6 0.02 0.02 0.03 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.07 -0.05 0.10 -0.04 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.01 0.00 0.06 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.00 0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.11 -0.16 -0.07 -0.17 0.28 -0.00 0.00 0.00 24 6 -0.02 0.03 0.08 0.02 -0.02 -0.08 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 0.01 -0.04 0.04 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.00 0.06 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.05 0.07 0.03 -0.04 0.05 0.02 0.13 -0.13 -0.43 33 1 0.01 -0.06 -0.06 0.02 -0.06 -0.04 0.03 -0.44 -0.29 34 1 0.06 -0.00 0.07 0.04 -0.08 0.08 -0.00 0.00 -0.00 35 1 -0.18 0.01 0.05 -0.04 0.09 -0.05 -0.00 -0.01 0.00 36 1 0.06 0.01 0.05 0.05 0.00 0.03 -0.07 -0.00 -0.06 37 1 0.07 -0.00 -0.33 -0.15 0.03 0.58 0.01 0.00 -0.00 38 1 0.01 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.06 -0.08 -0.02 0.05 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.04 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.29 0.34 0.01 0.23 -0.02 -0.01 -0.02 43 1 -0.38 -0.31 -0.17 -0.29 -0.24 -0.17 -0.03 0.02 0.12 67 68 69 A A A Frequencies -- 982.7353 1002.4982 1007.1616 Red. masses -- 1.3400 1.3359 3.0431 Frc consts -- 0.7625 0.7910 1.8187 IR Inten -- 2.2992 0.3726 288.7350 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.11 0.57 0.02 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.09 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.23 -0.06 0.17 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.01 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.02 -0.16 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.06 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.26 0.01 -0.06 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.06 38 1 -0.63 -0.06 -0.15 -0.04 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.06 0.17 0.05 0.00 0.01 -0.01 -0.01 0.01 40 1 0.06 0.01 0.02 -0.62 -0.05 -0.16 0.02 0.02 0.01 41 1 -0.06 -0.01 -0.02 0.72 0.05 0.17 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.33 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.24 -0.28 70 71 72 A A A Frequencies -- 1031.5433 1035.9251 1044.1987 Red. masses -- 3.8494 2.9364 3.0910 Frc consts -- 2.4133 1.8566 1.9857 IR Inten -- 1347.7041 29.1119 73.3401 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.01 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.01 0.01 0.01 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.14 0.00 5 1 -0.01 0.02 0.15 -0.00 0.00 0.04 0.10 -0.32 -0.03 6 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 8 7 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.02 -0.02 9 7 -0.00 0.05 0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 13 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.07 0.09 -0.05 14 6 0.00 0.01 -0.11 0.00 0.01 -0.05 -0.18 -0.15 0.21 15 6 0.07 -0.16 0.09 0.02 -0.04 0.02 0.03 -0.03 -0.03 16 6 -0.07 0.26 -0.07 -0.01 0.05 -0.01 -0.02 0.06 -0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.21 0.05 0.01 -0.04 0.01 0.03 -0.05 0.01 19 6 -0.02 0.10 -0.03 -0.00 0.02 -0.01 -0.00 0.03 -0.01 20 6 -0.06 -0.12 -0.05 -0.01 -0.03 -0.01 -0.03 -0.03 -0.01 21 6 -0.03 0.04 0.04 -0.01 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.00 0.03 0.01 -0.01 0.03 0.02 24 6 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.05 0.01 -0.00 0.19 -0.05 0.00 0.00 0.00 27 6 0.00 0.05 -0.02 -0.01 -0.18 0.09 -0.00 -0.01 0.00 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.05 0.01 -0.01 0.20 -0.05 -0.00 0.01 0.00 30 6 0.00 0.04 -0.02 -0.01 -0.17 0.09 0.00 -0.01 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.05 0.03 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.02 34 1 -0.17 0.27 -0.39 -0.03 0.06 -0.07 0.03 0.06 -0.12 35 1 -0.10 -0.56 -0.04 -0.02 -0.11 -0.02 -0.08 -0.14 0.06 36 1 0.10 0.02 0.22 0.02 0.01 0.05 -0.18 -0.01 -0.67 37 1 -0.05 -0.04 0.10 -0.02 0.06 0.05 -0.00 0.09 0.09 38 1 -0.03 -0.07 0.12 0.06 0.25 -0.36 -0.01 0.00 0.01 39 1 -0.01 0.12 0.03 0.06 -0.42 -0.10 0.01 -0.02 -0.01 40 1 -0.02 -0.07 0.07 0.07 0.26 -0.34 0.00 0.01 -0.00 41 1 -0.01 0.12 0.04 0.05 -0.44 -0.12 0.00 -0.02 -0.01 42 1 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.22 0.03 0.12 43 1 -0.06 -0.01 0.04 -0.01 0.01 0.04 0.06 -0.16 -0.26 73 74 75 A A A Frequencies -- 1053.2890 1100.6308 1149.6005 Red. masses -- 4.3396 2.1793 1.3463 Frc consts -- 2.8366 1.5554 1.0483 IR Inten -- 55.0472 35.0633 15.3372 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.04 0.16 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.29 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.07 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.03 0.02 0.03 0.01 0.01 -0.06 -0.00 0.00 0.01 15 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.01 -0.00 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.04 0.02 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 -0.00 -0.00 0.00 -0.02 0.07 0.05 -0.01 0.03 0.05 30 6 0.00 0.00 -0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.48 -0.15 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.49 -0.29 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.02 0.00 -0.03 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.00 -0.01 -0.08 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 0.01 0.00 -0.15 0.59 0.55 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.09 -0.09 0.32 -0.08 0.02 0.34 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.10 -0.28 -0.33 40 1 -0.00 -0.00 0.00 -0.07 0.05 0.25 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.15 0.02 0.14 -0.43 -0.42 42 1 0.10 0.03 0.15 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.23 -0.02 0.16 -0.03 0.02 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1177.4508 1180.1208 1187.1213 Red. masses -- 1.7180 1.8894 2.0037 Frc consts -- 1.4033 1.5504 1.6637 IR Inten -- 107.3043 29.4194 230.5828 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.02 0.03 3 9 0.01 0.01 0.01 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.03 -0.00 5 1 0.05 -0.17 -0.03 0.01 -0.03 -0.01 -0.03 0.14 -0.05 6 7 -0.00 0.02 0.02 0.01 -0.10 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 8 7 -0.00 0.09 -0.04 0.01 -0.01 -0.07 0.00 -0.02 0.02 9 7 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.03 0.04 0.01 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.01 -0.08 -0.02 -0.02 -0.13 0.07 -0.00 0.03 0.00 13 6 0.02 0.03 0.00 -0.00 0.01 0.05 -0.01 -0.01 -0.01 14 6 0.02 -0.12 -0.09 0.01 -0.01 -0.02 0.01 0.05 0.04 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.00 -0.03 -0.02 -0.04 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 20 6 -0.02 -0.02 -0.02 -0.01 -0.00 -0.01 -0.14 -0.10 -0.14 21 6 -0.01 0.06 0.03 -0.00 0.01 0.01 -0.00 -0.01 0.00 22 6 0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.02 -0.01 0.05 -0.05 0.65 0.12 0.01 -0.04 -0.02 33 1 0.06 -0.26 -0.30 -0.12 0.19 0.62 -0.01 0.06 0.04 34 1 0.18 -0.00 0.28 0.04 -0.00 0.06 0.36 0.03 0.52 35 1 0.04 0.14 0.04 0.02 0.05 0.02 0.23 0.52 0.24 36 1 -0.02 0.04 0.25 -0.00 0.01 0.04 0.06 0.01 -0.23 37 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 40 1 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.39 0.06 0.47 -0.12 0.03 0.17 0.07 -0.02 -0.13 43 1 0.26 -0.09 -0.29 0.01 0.01 0.03 -0.08 -0.00 0.07 79 80 81 A A A Frequencies -- 1209.6128 1216.4614 1240.4608 Red. masses -- 1.2213 1.4993 3.2933 Frc consts -- 1.0529 1.3072 2.9857 IR Inten -- 6.4236 4.7023 87.5713 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.06 0.01 -0.02 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 -0.00 0.00 -0.00 -0.05 0.02 -0.06 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.09 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.09 28 6 0.02 -0.03 -0.09 -0.00 0.00 0.00 -0.08 0.12 0.30 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.02 -0.15 -0.07 33 1 -0.00 0.00 0.00 -0.02 0.05 0.06 -0.03 0.09 0.15 34 1 0.02 0.00 0.02 0.40 0.01 0.57 -0.02 -0.00 -0.02 35 1 0.00 0.00 0.00 -0.29 -0.52 -0.23 0.04 0.09 0.03 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.09 37 1 -0.01 0.05 0.05 0.01 -0.02 -0.03 0.08 -0.20 -0.27 38 1 0.08 0.08 -0.39 -0.00 -0.00 0.01 0.12 -0.05 -0.50 39 1 -0.14 0.50 0.40 0.00 -0.01 -0.01 -0.02 -0.00 0.10 40 1 -0.11 -0.11 0.49 0.00 0.00 -0.00 -0.00 0.07 -0.01 41 1 0.07 -0.28 -0.18 0.00 0.00 -0.00 0.13 -0.34 -0.42 42 1 0.00 0.00 -0.00 0.10 -0.02 -0.07 0.05 0.01 -0.01 43 1 -0.01 0.00 0.01 -0.04 0.01 0.05 -0.07 -0.01 0.05 82 83 84 A A A Frequencies -- 1244.3948 1252.6013 1253.6348 Red. masses -- 1.5960 1.9669 3.2549 Frc consts -- 1.4561 1.8183 3.0139 IR Inten -- 13.6669 60.9010 190.8094 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.07 -0.06 -0.07 3 9 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.03 0.03 0.03 4 8 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 -0.00 5 1 -0.02 0.07 -0.01 0.00 -0.04 -0.00 -0.02 0.11 -0.00 6 7 -0.01 -0.08 0.06 0.00 0.02 -0.01 0.00 0.06 -0.03 7 7 0.02 -0.01 -0.08 -0.00 -0.01 0.02 -0.01 -0.02 0.06 8 7 -0.01 0.05 0.06 0.01 0.01 -0.03 0.02 0.02 -0.08 9 7 0.00 -0.01 -0.00 0.01 -0.03 -0.02 0.00 -0.01 -0.00 10 7 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.01 11 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 12 6 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.05 -0.01 13 6 0.01 -0.04 -0.03 -0.01 0.00 0.01 -0.00 -0.01 0.04 14 6 -0.00 0.07 0.03 -0.00 0.03 0.03 0.02 0.06 0.03 15 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.09 0.06 -0.10 16 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.04 17 6 0.02 0.03 0.02 -0.04 -0.04 -0.04 0.13 0.16 0.14 18 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.07 0.04 0.06 19 6 0.01 -0.02 0.01 -0.00 0.03 -0.01 0.03 -0.11 0.03 20 6 -0.02 -0.03 -0.02 0.03 0.00 0.03 -0.12 -0.06 -0.12 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 -0.00 -0.01 0.00 22 6 0.00 0.03 -0.00 0.01 0.09 -0.04 -0.00 0.00 0.00 23 6 0.00 -0.01 -0.01 0.03 -0.08 -0.09 0.01 -0.03 -0.02 24 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 0.00 0.01 -0.01 25 6 -0.00 0.01 0.01 -0.04 0.07 0.14 -0.01 0.02 0.03 26 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 27 6 -0.00 0.01 0.01 0.00 0.02 -0.03 -0.00 0.01 -0.00 28 6 -0.02 0.02 0.06 -0.02 0.02 0.06 -0.01 0.01 0.03 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 30 6 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.08 0.59 0.27 0.02 -0.13 -0.05 0.04 -0.34 -0.14 33 1 0.11 -0.33 -0.55 -0.02 0.05 0.10 -0.05 0.14 0.29 34 1 0.01 0.01 0.01 0.04 -0.01 0.06 -0.05 0.06 -0.07 35 1 -0.06 -0.17 -0.05 0.02 0.12 0.03 -0.15 -0.55 -0.14 36 1 -0.00 -0.03 -0.02 -0.09 -0.09 0.33 0.03 0.00 -0.10 37 1 -0.02 0.05 0.08 -0.14 0.38 0.54 -0.04 0.09 0.14 38 1 0.03 -0.00 -0.12 0.05 0.03 -0.26 0.01 0.00 -0.08 39 1 -0.00 -0.00 0.01 0.02 -0.02 -0.06 0.00 0.01 0.00 40 1 0.01 0.01 -0.06 0.08 -0.00 -0.30 0.02 0.00 -0.06 41 1 0.03 -0.10 -0.09 0.06 -0.23 -0.17 0.02 -0.08 -0.07 42 1 -0.07 -0.02 -0.06 -0.05 0.01 0.06 -0.25 0.03 0.19 43 1 0.08 0.03 -0.04 0.07 0.00 -0.05 0.16 -0.01 -0.11 85 86 87 A A A Frequencies -- 1277.9825 1291.6721 1306.7075 Red. masses -- 3.5411 3.3078 1.6348 Frc consts -- 3.4076 3.2516 1.6447 IR Inten -- 159.2476 229.3042 67.8088 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 0.02 0.02 0.02 0.01 0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.04 -0.05 -0.01 0.06 -0.03 0.00 5 1 -0.03 0.10 -0.01 0.07 -0.56 -0.04 -0.11 0.72 0.05 6 7 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.01 -0.03 0.03 -0.00 -0.02 0.01 8 7 0.03 0.07 -0.08 0.02 0.06 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.06 -0.02 0.11 0.07 -0.00 0.01 0.00 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 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.03 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.02 -0.02 0.03 14 6 -0.03 0.19 0.03 0.05 0.23 0.11 -0.12 0.02 -0.04 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.04 0.01 -0.01 0.01 17 6 -0.04 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.02 -0.01 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 19 6 0.00 0.04 0.00 0.01 0.05 0.01 0.01 0.02 0.01 20 6 0.02 -0.03 0.03 0.03 -0.05 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.01 0.04 -0.00 -0.12 0.00 0.04 0.04 22 6 -0.01 0.23 0.02 0.01 -0.14 -0.06 -0.01 -0.08 0.03 23 6 -0.03 0.01 0.10 0.00 0.06 -0.01 0.01 -0.03 -0.02 24 6 -0.00 0.13 0.01 -0.01 -0.12 0.06 0.01 0.01 -0.02 25 6 0.02 0.03 -0.10 0.01 -0.09 0.00 -0.01 0.01 0.02 26 6 -0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 -0.00 0.00 27 6 -0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 -0.00 -0.01 0.02 -0.00 -0.00 0.00 29 6 -0.01 0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.09 -0.00 0.00 -0.08 -0.01 -0.01 0.02 0.04 33 1 0.00 -0.02 0.05 0.00 -0.01 0.05 -0.00 -0.03 -0.00 34 1 0.02 -0.01 0.03 0.01 -0.01 0.00 -0.06 -0.01 -0.06 35 1 -0.02 0.02 -0.00 -0.05 -0.10 -0.07 0.00 0.09 0.02 36 1 -0.07 -0.17 0.19 0.06 0.03 -0.40 0.14 0.11 -0.55 37 1 0.10 -0.38 -0.41 -0.01 0.12 0.05 -0.02 0.06 0.09 38 1 -0.06 -0.07 0.33 0.05 0.05 -0.24 -0.00 -0.00 0.01 39 1 -0.01 0.01 0.04 0.00 -0.01 -0.01 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.10 -0.03 0.01 0.12 0.01 0.00 -0.05 41 1 0.01 -0.05 -0.01 -0.04 0.19 0.12 0.01 -0.05 -0.03 42 1 -0.32 0.02 0.17 -0.24 0.00 0.15 -0.08 0.00 -0.00 43 1 0.28 0.05 -0.14 0.20 0.07 -0.09 0.17 0.04 -0.04 88 89 90 A A A Frequencies -- 1326.4177 1332.9502 1340.0184 Red. masses -- 1.6441 2.7301 2.0052 Frc consts -- 1.7042 2.8580 2.1214 IR Inten -- 63.0501 4.0267 102.7769 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.04 -0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 5 1 -0.07 0.49 0.02 0.00 -0.01 -0.01 -0.02 0.16 0.01 6 7 -0.00 -0.02 0.00 0.00 0.17 -0.03 0.00 0.04 -0.01 7 7 -0.00 0.00 0.02 0.03 -0.02 -0.15 0.01 -0.00 -0.04 8 7 0.00 0.01 0.01 0.01 -0.02 -0.10 0.01 -0.01 -0.01 9 7 -0.01 0.03 0.02 0.01 0.00 -0.04 -0.03 0.03 0.11 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.02 -0.03 -0.04 -0.16 0.20 -0.01 -0.04 0.05 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.01 0.01 13 6 0.01 -0.00 0.00 0.02 0.01 0.03 -0.01 0.00 0.02 14 6 -0.10 -0.03 0.04 0.01 -0.02 0.01 -0.04 -0.02 0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 21 6 0.02 -0.02 -0.06 -0.00 -0.01 0.01 0.02 0.00 -0.07 22 6 0.02 0.04 -0.09 -0.00 0.03 0.01 0.03 -0.03 -0.12 23 6 -0.01 0.04 0.03 -0.00 0.02 0.01 -0.00 0.00 0.00 24 6 -0.01 -0.06 0.04 0.00 -0.03 0.00 -0.01 0.01 0.04 25 6 0.00 -0.10 0.02 -0.00 -0.03 0.03 0.02 0.01 -0.07 26 6 0.00 0.01 -0.01 -0.00 0.00 0.02 0.02 0.02 -0.07 27 6 -0.01 0.02 0.02 -0.00 0.01 0.00 -0.00 0.00 0.01 28 6 -0.00 0.03 0.00 -0.00 0.04 -0.01 -0.00 -0.13 0.05 29 6 0.00 0.02 -0.02 0.00 -0.00 -0.01 -0.00 0.03 0.01 30 6 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 32 1 0.02 -0.07 -0.08 -0.12 0.43 0.49 -0.03 0.10 0.11 33 1 -0.00 -0.00 -0.01 -0.05 0.10 0.21 -0.02 0.03 0.07 34 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 35 1 0.03 0.07 0.04 0.01 -0.00 0.00 0.01 0.04 0.03 36 1 -0.14 -0.09 0.51 -0.02 -0.02 0.09 -0.09 -0.05 0.32 37 1 0.01 0.01 -0.03 0.01 0.00 -0.02 -0.00 -0.00 -0.01 38 1 0.07 0.07 -0.33 0.05 0.04 -0.23 -0.11 -0.07 0.47 39 1 0.05 -0.17 -0.13 0.04 -0.14 -0.12 -0.11 0.37 0.30 40 1 -0.07 -0.03 0.28 -0.04 -0.04 0.17 0.08 0.10 -0.37 41 1 -0.07 0.27 0.19 -0.04 0.14 0.11 0.07 -0.23 -0.20 42 1 0.01 -0.00 -0.03 -0.02 0.02 -0.00 0.08 -0.01 -0.03 43 1 0.13 -0.02 -0.11 -0.30 0.03 0.32 0.06 0.01 -0.04 91 92 93 A A A Frequencies -- 1361.7125 1371.3129 1383.6401 Red. masses -- 3.0134 2.0791 5.9643 Frc consts -- 3.2921 2.3035 6.7275 IR Inten -- 563.8738 9.9286 172.1943 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 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.01 -0.10 0.01 0.01 -0.04 0.01 0.05 -0.32 -0.02 6 7 0.01 0.03 -0.04 0.01 0.03 -0.06 -0.01 -0.02 0.05 7 7 0.01 0.03 -0.04 0.01 0.04 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.05 0.07 0.02 0.05 -0.09 9 7 -0.04 -0.03 0.16 0.02 -0.01 -0.08 -0.01 -0.06 0.03 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.03 0.02 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.06 0.01 -0.01 -0.03 13 6 -0.09 0.01 0.04 -0.10 0.01 0.04 -0.07 -0.01 0.06 14 6 0.01 -0.00 0.00 0.01 0.01 -0.07 0.06 0.03 -0.03 15 6 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 -0.22 0.01 16 6 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.07 -0.07 0.09 17 6 0.00 0.01 -0.00 0.02 -0.04 0.02 -0.10 0.27 -0.11 18 6 -0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.18 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.08 -0.05 0.10 20 6 0.00 0.00 0.01 0.00 -0.05 0.01 -0.03 0.28 -0.07 21 6 0.01 0.01 -0.03 -0.01 -0.01 0.04 -0.02 -0.02 0.05 22 6 0.03 -0.06 -0.10 -0.02 0.04 0.06 0.01 0.02 -0.02 23 6 0.01 -0.08 -0.03 -0.01 0.02 0.02 -0.00 -0.06 0.01 24 6 0.00 0.15 -0.02 0.00 -0.04 -0.01 0.00 0.15 -0.04 25 6 0.01 0.10 -0.08 -0.01 -0.08 0.05 -0.00 -0.14 0.05 26 6 -0.01 -0.05 0.05 0.01 0.03 -0.03 0.02 0.02 -0.08 27 6 0.00 -0.07 0.02 -0.01 0.05 0.01 -0.03 0.10 0.07 28 6 -0.00 0.19 -0.05 0.00 -0.10 0.03 -0.00 -0.11 0.04 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.03 0.03 -0.12 30 6 0.02 -0.10 -0.04 -0.01 0.05 0.02 -0.02 0.06 0.04 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.09 0.07 -0.02 0.08 0.06 -0.00 0.01 -0.00 33 1 -0.01 0.00 0.07 -0.01 -0.01 0.08 0.03 -0.05 -0.10 34 1 -0.00 -0.01 0.00 -0.03 0.02 -0.02 0.18 -0.09 0.21 35 1 -0.01 0.02 0.02 0.00 0.01 -0.01 0.04 -0.03 0.05 36 1 0.00 0.01 -0.02 0.02 0.01 -0.07 0.08 0.00 -0.22 37 1 -0.05 0.07 0.18 0.02 -0.04 -0.08 -0.01 -0.03 0.06 38 1 0.01 -0.05 -0.03 0.01 0.03 -0.06 0.02 0.02 -0.10 39 1 0.04 -0.22 -0.09 -0.00 0.04 -0.01 0.04 -0.11 -0.10 40 1 -0.07 -0.09 0.33 0.02 0.03 -0.08 -0.04 -0.02 0.18 41 1 -0.02 0.06 0.09 -0.00 0.02 -0.01 -0.02 0.09 0.06 42 1 0.36 -0.08 -0.08 0.38 -0.09 -0.06 0.35 -0.07 -0.20 43 1 0.50 0.05 -0.41 0.64 0.06 -0.54 0.12 0.14 0.04 94 95 96 A A A Frequencies -- 1388.8076 1390.0980 1424.5333 Red. masses -- 3.6489 3.7072 3.8772 Frc consts -- 4.1466 4.2208 4.6357 IR Inten -- 180.2361 631.8527 72.3144 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.00 0.01 0.00 0.01 0.01 -0.02 0.01 -0.03 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 4 8 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 5 1 -0.02 0.10 -0.00 -0.01 0.05 0.02 0.01 -0.13 0.01 6 7 0.03 0.04 -0.13 0.02 0.02 -0.07 -0.00 -0.00 0.01 7 7 0.01 0.05 -0.07 0.01 0.03 -0.04 0.00 -0.01 -0.01 8 7 -0.04 -0.08 0.19 -0.04 -0.06 0.12 -0.00 -0.01 0.01 9 7 0.01 0.04 -0.05 -0.02 -0.08 0.09 0.00 -0.00 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 12 6 -0.02 -0.00 0.10 -0.01 0.02 0.05 0.00 0.00 -0.01 13 6 0.07 0.00 -0.11 0.10 0.01 -0.11 -0.00 -0.01 -0.01 14 6 -0.03 0.08 0.01 -0.00 0.01 0.02 0.06 0.04 0.03 15 6 0.01 -0.11 0.02 0.01 0.10 0.01 -0.17 -0.06 -0.18 16 6 0.04 -0.04 0.05 -0.03 -0.01 -0.03 0.11 0.12 0.12 17 6 -0.07 0.12 -0.07 0.01 -0.06 0.01 0.10 -0.05 0.11 18 6 -0.01 -0.08 -0.01 -0.01 0.04 -0.01 -0.15 -0.17 -0.16 19 6 0.05 -0.01 0.06 0.00 -0.00 -0.00 0.08 0.13 0.09 20 6 -0.02 0.13 -0.04 0.01 -0.06 0.02 0.05 -0.08 0.06 21 6 0.01 -0.00 -0.02 -0.02 -0.00 0.03 0.00 -0.00 -0.01 22 6 -0.01 -0.01 0.04 0.01 -0.01 -0.05 -0.01 -0.00 0.02 23 6 -0.00 0.05 0.00 0.01 -0.10 -0.01 0.00 -0.01 -0.00 24 6 -0.00 -0.11 0.02 0.00 0.23 -0.04 -0.00 0.01 0.00 25 6 -0.00 0.06 -0.01 0.00 -0.13 0.03 0.00 -0.00 0.00 26 6 -0.01 -0.00 0.05 0.02 0.01 -0.10 0.00 -0.00 -0.00 27 6 0.01 -0.05 -0.04 -0.03 0.10 0.09 -0.00 0.00 0.00 28 6 0.00 0.04 -0.02 -0.00 -0.08 0.04 -0.00 -0.00 0.00 29 6 -0.01 -0.02 0.06 0.03 0.03 -0.13 0.00 0.00 -0.01 30 6 0.01 -0.02 -0.02 -0.02 0.05 0.05 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.00 33 1 -0.04 0.04 0.20 -0.02 0.04 0.10 -0.00 0.03 0.02 34 1 0.05 -0.04 0.05 -0.06 -0.01 -0.07 -0.27 0.17 -0.35 35 1 0.01 -0.05 0.00 -0.05 -0.03 -0.02 0.10 0.64 0.21 36 1 0.03 0.00 -0.06 0.05 0.02 -0.17 0.01 0.00 -0.05 37 1 0.01 0.01 -0.06 -0.03 -0.02 0.13 -0.00 -0.00 0.01 38 1 -0.01 -0.00 0.03 0.01 -0.00 -0.06 -0.00 -0.00 0.00 39 1 -0.02 0.08 0.06 0.04 -0.17 -0.12 0.00 -0.01 -0.01 40 1 0.03 0.02 -0.13 -0.07 -0.04 0.28 -0.00 -0.00 0.01 41 1 0.01 -0.04 -0.04 -0.03 0.08 0.08 0.00 -0.00 -0.00 42 1 -0.57 0.08 0.44 -0.56 0.11 0.35 -0.03 -0.02 0.13 43 1 0.11 -0.17 -0.32 -0.26 -0.18 0.01 0.02 0.08 0.05 97 98 99 A A A Frequencies -- 1433.0613 1458.1989 1463.5528 Red. masses -- 4.1864 2.7554 3.3507 Frc consts -- 5.0655 3.4519 4.2287 IR Inten -- 20.8936 282.5053 169.4843 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.03 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.02 0.04 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 -0.00 -0.01 0.02 -0.00 0.00 0.00 7 7 -0.04 0.09 0.18 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.00 0.15 -0.03 0.02 -0.04 -0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.05 -0.19 -0.19 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 -0.00 0.03 0.00 0.00 -0.00 -0.00 13 6 0.02 -0.04 0.00 0.00 0.04 0.08 -0.00 0.00 0.02 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.02 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.02 0.01 0.12 0.01 0.00 -0.00 0.00 16 6 0.00 0.01 0.00 0.07 -0.04 0.08 0.01 0.00 0.02 17 6 0.01 -0.01 0.02 -0.10 -0.09 -0.11 -0.02 -0.01 -0.02 18 6 -0.01 -0.01 -0.01 -0.05 0.03 -0.05 -0.00 0.01 0.00 19 6 -0.00 0.01 -0.01 0.15 -0.01 0.16 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 -0.10 -0.03 -0.10 -0.01 0.00 -0.02 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 24 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.12 -0.06 29 6 0.00 0.00 -0.00 -0.00 0.01 0.02 0.05 -0.10 -0.15 30 6 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.20 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.33 0.03 -0.01 0.05 0.02 -0.00 -0.00 0.00 33 1 0.06 -0.46 -0.24 0.01 0.00 -0.06 -0.00 0.00 0.01 34 1 -0.00 0.02 -0.01 -0.28 -0.03 -0.37 -0.03 0.00 -0.04 35 1 0.01 0.05 0.02 -0.16 -0.20 -0.14 -0.01 -0.04 -0.02 36 1 -0.01 -0.01 0.03 -0.02 -0.00 0.10 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 0.01 -0.08 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.19 0.39 39 1 -0.00 -0.00 0.00 -0.01 0.05 0.02 0.07 -0.41 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.21 0.28 41 1 -0.00 0.00 0.00 -0.01 0.05 0.02 0.08 -0.44 -0.18 42 1 0.07 0.01 -0.46 -0.16 0.15 -0.43 -0.01 0.02 -0.08 43 1 -0.27 -0.08 0.19 -0.08 -0.44 -0.28 0.01 -0.06 -0.05 100 101 102 A A A Frequencies -- 1471.6444 1493.5663 1501.4284 Red. masses -- 1.5095 4.4819 3.3585 Frc consts -- 1.9261 5.8907 4.4607 IR Inten -- 61.0792 304.8898 36.8917 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.06 7 7 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.06 0.04 -0.00 0.01 0.01 -0.05 0.24 0.18 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.11 0.10 12 6 0.00 -0.04 0.00 0.00 -0.01 -0.00 0.02 -0.19 -0.06 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.05 -0.01 14 6 -0.02 -0.03 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.05 -0.05 -0.05 0.01 0.02 0.01 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.06 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.05 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.00 24 6 -0.00 0.00 0.01 -0.09 0.07 0.36 0.01 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.03 0.03 -0.12 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.01 0.06 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.02 -0.10 -0.05 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.04 -0.02 0.00 -0.02 -0.00 0.03 -0.33 -0.09 33 1 -0.01 -0.02 0.04 -0.00 0.00 0.02 -0.07 0.00 0.31 34 1 -0.11 -0.01 -0.15 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.07 -0.11 -0.07 0.02 0.02 0.01 0.00 0.01 0.00 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.06 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.22 0.40 0.00 -0.01 -0.02 38 1 -0.00 -0.00 0.00 -0.08 -0.04 0.34 0.01 0.01 -0.03 39 1 -0.00 0.00 0.00 -0.08 0.20 0.26 0.00 -0.00 -0.02 40 1 -0.00 -0.00 0.01 -0.09 -0.01 0.35 0.01 0.01 -0.02 41 1 -0.00 0.00 0.00 -0.06 0.20 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.21 0.45 0.02 -0.00 -0.05 0.06 0.03 -0.70 43 1 0.10 0.58 0.38 0.00 -0.01 -0.01 -0.15 -0.25 -0.05 103 104 105 A A A Frequencies -- 1562.1460 1577.1255 1581.2339 Red. masses -- 3.4762 5.9290 6.9335 Frc consts -- 4.9980 8.6889 10.2139 IR Inten -- 53.7225 222.0516 1300.0859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.01 6 7 0.00 -0.00 -0.01 -0.02 0.03 0.07 0.02 -0.04 -0.10 7 7 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.01 -0.07 -0.05 8 7 -0.00 0.01 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.07 9 7 -0.01 0.02 0.04 -0.01 -0.04 0.03 0.00 0.05 -0.02 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.02 0.01 0.02 -0.10 -0.08 -0.03 0.14 0.10 12 6 -0.00 -0.00 0.01 0.03 -0.03 -0.11 -0.04 0.05 0.17 13 6 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.02 0.00 -0.03 -0.03 -0.02 0.03 0.01 -0.04 -0.06 15 6 -0.02 -0.04 -0.02 0.08 0.20 0.07 0.09 0.28 0.08 16 6 0.01 0.03 0.01 -0.04 -0.11 -0.04 -0.08 -0.13 -0.08 17 6 0.01 -0.06 0.01 -0.01 0.23 -0.02 0.01 0.25 0.00 18 6 0.00 0.04 0.00 -0.03 -0.19 -0.04 -0.06 -0.24 -0.07 19 6 0.01 -0.01 0.01 0.01 0.06 0.00 0.04 0.07 0.04 20 6 -0.00 0.04 -0.01 0.00 -0.17 0.02 -0.01 -0.19 0.02 21 6 -0.05 -0.05 0.15 0.07 0.07 -0.21 -0.07 -0.06 0.21 22 6 0.04 0.05 -0.15 -0.06 -0.06 0.21 0.06 0.07 -0.21 23 6 -0.01 0.06 0.04 -0.01 0.03 0.03 -0.01 0.03 0.02 24 6 0.03 -0.10 -0.10 0.05 0.01 -0.18 -0.02 -0.09 0.09 25 6 -0.05 0.08 0.17 -0.04 0.08 0.12 0.01 -0.04 -0.03 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.00 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.02 -0.04 -0.05 -0.01 -0.00 0.03 28 6 -0.04 0.06 0.14 -0.02 -0.02 0.10 0.01 0.04 -0.06 29 6 0.03 0.05 -0.13 0.02 0.05 -0.11 -0.01 -0.04 0.06 30 6 0.02 -0.11 -0.03 0.01 -0.08 -0.02 -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 -0.04 -0.01 -0.03 0.24 0.07 0.03 -0.32 -0.09 33 1 0.00 -0.02 -0.01 -0.04 0.15 0.15 0.05 -0.21 -0.23 34 1 -0.02 0.03 -0.03 0.06 -0.13 0.11 0.08 -0.16 0.15 35 1 -0.02 -0.03 -0.03 0.08 0.15 0.14 0.07 0.22 0.17 36 1 0.07 -0.02 -0.22 -0.11 0.03 0.32 0.07 -0.02 -0.24 37 1 0.03 -0.05 -0.11 0.03 -0.09 -0.15 -0.01 0.03 0.04 38 1 -0.10 -0.03 0.45 -0.04 -0.01 0.19 0.00 -0.00 -0.01 39 1 -0.09 0.27 0.28 -0.04 0.16 0.12 0.01 -0.06 -0.02 40 1 -0.10 -0.03 0.40 -0.06 -0.01 0.26 0.03 -0.01 -0.12 41 1 -0.09 0.25 0.28 -0.06 0.15 0.19 0.03 -0.08 -0.09 42 1 -0.02 0.01 -0.01 0.05 -0.01 -0.00 0.05 -0.02 0.04 43 1 -0.02 -0.02 0.01 0.04 0.02 -0.03 -0.06 0.06 0.11 106 107 108 A A A Frequencies -- 1584.0078 1628.5964 1644.7702 Red. masses -- 4.9926 7.0568 7.8753 Frc consts -- 7.3805 11.0276 12.5524 IR Inten -- 73.0968 0.8859 144.8111 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.11 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.04 0.02 -0.00 0.04 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.21 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.27 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.03 0.02 0.05 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.05 -0.01 0.01 0.01 0.01 -0.13 0.05 -0.14 16 6 0.02 0.02 0.02 -0.01 -0.00 -0.01 0.28 -0.08 0.33 17 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.21 0.16 -0.26 18 6 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.14 0.05 0.15 19 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.23 0.04 -0.25 20 6 0.01 0.02 0.00 -0.01 0.00 -0.01 0.14 -0.21 0.17 21 6 0.06 0.06 -0.18 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.05 -0.06 0.18 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.05 -0.10 -0.01 -0.09 0.07 -0.00 0.00 0.02 25 6 -0.01 0.04 0.04 0.01 0.36 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.01 -0.00 -0.02 -0.03 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.05 0.01 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.06 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.04 -0.01 0.03 -0.24 -0.02 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.05 -0.49 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.33 -0.38 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.02 0.02 -0.03 0.01 -0.00 0.02 -0.33 -0.06 -0.42 35 1 0.00 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.08 0.02 0.24 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.04 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.06 0.03 0.10 -0.17 -0.34 0.00 -0.01 -0.01 40 1 -0.03 0.00 0.12 -0.07 0.11 0.23 -0.00 0.00 0.00 41 1 -0.03 0.07 0.09 -0.07 0.07 0.25 -0.00 0.00 0.00 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 0.06 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1680.8308 2362.9963 3125.0380 Red. masses -- 6.1002 12.6798 1.0648 Frc consts -- 10.1541 41.7146 6.1270 IR Inten -- 30.7229 226.8457 9.2483 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.36 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.41 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.51 0.57 112 113 114 A A A Frequencies -- 3162.9825 3217.7236 3234.2928 Red. masses -- 1.0884 1.1032 1.0889 Frc consts -- 6.4155 6.7298 6.7113 IR Inten -- 308.1621 1.2968 5.1363 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.64 -0.47 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.76 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.13 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.06 42 1 -0.00 -0.00 -0.00 0.21 0.87 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.23 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3237.8697 3246.1382 3246.4498 Red. masses -- 1.0898 1.0896 1.0908 Frc consts -- 6.7317 6.7649 6.7736 IR Inten -- 1.0865 28.0760 0.0633 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 0.04 0.00 -0.00 -0.08 -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 -0.08 -0.01 -0.00 -0.04 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.01 -0.07 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.01 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.01 -0.46 -0.01 0.02 0.88 0.02 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.01 0.88 0.10 0.00 0.46 0.05 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 0.01 -0.11 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 39 1 0.01 0.07 -0.08 0.00 0.01 -0.01 -0.00 -0.00 0.00 40 1 -0.10 0.83 0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.07 -0.33 0.38 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.01 0.02 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3248.0214 3251.6680 3284.1818 Red. masses -- 1.0964 1.0959 1.0975 Frc consts -- 6.8148 6.8273 6.9746 IR Inten -- 9.8280 3.8707 5.9365 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.18 -0.42 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.05 34 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.01 -0.04 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.07 0.59 0.08 -0.01 0.10 0.01 -0.00 0.00 0.00 39 1 0.10 0.49 -0.58 0.02 0.09 -0.10 0.00 0.00 -0.00 40 1 -0.01 0.08 0.01 0.06 -0.50 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.10 -0.11 -0.11 -0.54 0.64 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3291.2973 3306.2771 3822.6206 Red. masses -- 1.0943 1.1005 1.0663 Frc consts -- 6.9845 7.0877 9.1802 IR Inten -- 41.9488 1.9996 61.3464 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.06 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5731.21895******************** X -0.20793 -0.67971 0.70340 Y 0.01574 0.71669 0.69721 Z 0.97802 -0.15604 0.13832 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01511 0.00280 0.00265 Rotational constants (GHZ): 0.31490 0.05836 0.05520 Zero-point vibrational energy 802055.5 (Joules/Mol) 191.69586 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.17 23.82 41.39 44.88 63.30 (Kelvin) 64.28 84.91 90.92 123.57 150.30 183.55 199.89 221.52 236.80 250.69 273.39 317.92 344.36 395.50 410.24 422.83 448.75 495.52 518.72 545.73 567.70 576.57 583.13 638.84 648.28 663.91 697.50 719.63 770.48 783.13 804.53 817.38 821.20 836.96 856.49 868.85 913.69 946.15 961.45 965.49 972.55 1003.58 1009.23 1073.20 1077.48 1113.18 1137.43 1164.61 1178.05 1214.29 1222.34 1241.53 1251.10 1255.23 1265.68 1299.86 1304.67 1313.12 1347.39 1369.34 1406.84 1413.94 1442.37 1449.08 1484.16 1490.47 1502.37 1515.45 1583.56 1654.02 1694.09 1697.93 1708.00 1740.36 1750.22 1784.75 1790.41 1802.21 1803.70 1838.73 1858.43 1880.06 1908.42 1917.82 1927.99 1959.20 1973.01 1990.75 1998.18 2000.04 2049.59 2061.86 2098.02 2105.73 2117.37 2148.91 2160.22 2247.58 2269.13 2275.04 2279.03 2343.19 2366.46 2418.34 3399.82 4496.23 4550.83 4629.59 4653.43 4658.57 4670.47 4670.92 4673.18 4678.43 4725.21 4735.44 4757.00 5499.90 Zero-point correction= 0.305487 (Hartree/Particle) Thermal correction to Energy= 0.330514 Thermal correction to Enthalpy= 0.331459 Thermal correction to Gibbs Free Energy= 0.246108 Sum of electronic and zero-point Energies= -1753.241725 Sum of electronic and thermal Energies= -1753.216697 Sum of electronic and thermal Enthalpies= -1753.215753 Sum of electronic and thermal Free Energies= -1753.301104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.401 95.336 179.636 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.624 89.375 98.629 Vibration 1 0.593 1.987 7.779 Vibration 2 0.593 1.986 7.009 Vibration 3 0.593 1.984 5.913 Vibration 4 0.594 1.983 5.752 Vibration 5 0.595 1.980 5.071 Vibration 6 0.595 1.980 5.040 Vibration 7 0.596 1.974 4.490 Vibration 8 0.597 1.972 4.355 Vibration 9 0.601 1.959 3.752 Vibration 10 0.605 1.946 3.369 Vibration 11 0.611 1.926 2.982 Vibration 12 0.615 1.914 2.819 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.496 Vibration 15 0.627 1.874 2.389 Vibration 16 0.633 1.854 2.228 Vibration 17 0.648 1.809 1.951 Vibration 18 0.657 1.780 1.808 Vibration 19 0.677 1.720 1.565 Vibration 20 0.683 1.701 1.503 Vibration 21 0.689 1.685 1.452 Vibration 22 0.700 1.651 1.352 Vibration 23 0.723 1.587 1.192 Vibration 24 0.735 1.554 1.120 Vibration 25 0.749 1.514 1.042 Vibration 26 0.762 1.482 0.983 Vibration 27 0.767 1.469 0.960 Vibration 28 0.770 1.459 0.943 Vibration 29 0.804 1.374 0.814 Vibration 30 0.809 1.360 0.794 Vibration 31 0.819 1.336 0.762 Vibration 32 0.841 1.284 0.697 Vibration 33 0.856 1.250 0.658 Vibration 34 0.891 1.171 0.575 Vibration 35 0.899 1.152 0.556 Vibration 36 0.915 1.120 0.525 Vibration 37 0.924 1.100 0.508 Vibration 38 0.927 1.094 0.503 Vibration 39 0.938 1.071 0.482 Vibration 40 0.953 1.042 0.458 Vibration 41 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.628500-113 -113.201694 -260.656534 Total V=0 0.205285D+28 27.312357 62.889026 Vib (Bot) 0.679097-129 -129.168068 -297.420469 Vib (Bot) 1 0.184334D+02 1.265607 2.914167 Vib (Bot) 2 0.125132D+02 1.097369 2.526785 Vib (Bot) 3 0.719760D+01 0.857188 1.973748 Vib (Bot) 4 0.663632D+01 0.821927 1.892557 Vib (Bot) 5 0.470157D+01 0.672243 1.547896 Vib (Bot) 6 0.462909D+01 0.665495 1.532360 Vib (Bot) 7 0.349950D+01 0.544006 1.252619 Vib (Bot) 8 0.326650D+01 0.514082 1.183718 Vib (Bot) 9 0.239559D+01 0.379413 0.873631 Vib (Bot) 10 0.196284D+01 0.292886 0.674395 Vib (Bot) 11 0.159897D+01 0.203841 0.469361 Vib (Bot) 12 0.146403D+01 0.165549 0.381190 Vib (Bot) 13 0.131548D+01 0.119085 0.274204 Vib (Bot) 14 0.122660D+01 0.088702 0.204244 Vib (Bot) 15 0.115500D+01 0.062583 0.144103 Vib (Bot) 16 0.105329D+01 0.022550 0.051923 Vib (Bot) 17 0.894822D+00 -0.048263 -0.111131 Vib (Bot) 18 0.819500D+00 -0.086451 -0.199061 Vib (Bot) 19 0.701286D+00 -0.154105 -0.354839 Vib (Bot) 20 0.672462D+00 -0.172332 -0.396809 Vib (Bot) 21 0.649335D+00 -0.187531 -0.431807 Vib (Bot) 22 0.605602D+00 -0.217812 -0.501532 Vib (Bot) 23 0.537635D+00 -0.269512 -0.620575 Vib (Bot) 24 0.508217D+00 -0.293951 -0.676847 Vib (Bot) 25 0.476909D+00 -0.321565 -0.740430 Vib (Bot) 26 0.453505D+00 -0.343418 -0.790749 Vib (Bot) 27 0.444527D+00 -0.352102 -0.810744 Vib (Bot) 28 0.438057D+00 -0.358469 -0.825405 Vib (Bot) 29 0.388084D+00 -0.411074 -0.946534 Vib (Bot) 30 0.380419D+00 -0.419738 -0.966482 Vib (Bot) 31 0.368162D+00 -0.433961 -0.999232 Vib (Bot) 32 0.343567D+00 -0.463988 -1.068373 Vib (Bot) 33 0.328549D+00 -0.483400 -1.113070 Vib (Bot) 34 0.297110D+00 -0.527082 -1.213652 Vib (Bot) 35 0.289892D+00 -0.537764 -1.238247 Vib (Bot) 36 0.278172D+00 -0.555687 -1.279516 Vib (Bot) 37 0.271412D+00 -0.566371 -1.304117 Vib (Bot) 38 0.269444D+00 -0.569532 -1.311395 Vib (Bot) 39 0.261502D+00 -0.582525 -1.341314 Vib (Bot) 40 0.252051D+00 -0.598511 -1.378123 Vib (Bot) 41 0.246278D+00 -0.608574 -1.401292 Vib (V=0) 0.221811D+12 11.345983 26.125092 Vib (V=0) 1 0.189402D+02 1.277385 2.941288 Vib (V=0) 2 0.130232D+02 1.114718 2.566732 Vib (V=0) 3 0.771495D+01 0.887333 2.043160 Vib (V=0) 4 0.715513D+01 0.854617 1.967829 Vib (V=0) 5 0.522808D+01 0.718342 1.654044 Vib (V=0) 6 0.515601D+01 0.712314 1.640163 Vib (V=0) 7 0.403504D+01 0.605847 1.395015 Vib (V=0) 8 0.380454D+01 0.580302 1.336196 Vib (V=0) 9 0.294722D+01 0.469412 1.080861 Vib (V=0) 10 0.252553D+01 0.402352 0.926450 Vib (V=0) 11 0.217532D+01 0.337524 0.777178 Vib (V=0) 12 0.204705D+01 0.311129 0.716401 Vib (V=0) 13 0.190730D+01 0.280419 0.645689 Vib (V=0) 14 0.182459D+01 0.261166 0.601356 Vib (V=0) 15 0.175858D+01 0.245163 0.564509 Vib (V=0) 16 0.166595D+01 0.221661 0.510393 Vib (V=0) 17 0.152504D+01 0.183281 0.422020 Vib (V=0) 18 0.145999D+01 0.164350 0.378429 Vib (V=0) 19 0.136128D+01 0.133947 0.308425 Vib (V=0) 20 0.133798D+01 0.126449 0.291159 Vib (V=0) 21 0.131953D+01 0.120421 0.277278 Vib (V=0) 22 0.128534D+01 0.109017 0.251021 Vib (V=0) 23 0.123420D+01 0.091386 0.210424 Vib (V=0) 24 0.121294D+01 0.083840 0.193048 Vib (V=0) 25 0.119097D+01 0.075901 0.174770 Vib (V=0) 26 0.117503D+01 0.070049 0.161295 Vib (V=0) 27 0.116903D+01 0.067827 0.156176 Vib (V=0) 28 0.116475D+01 0.066233 0.152508 Vib (V=0) 29 0.113294D+01 0.054206 0.124813 Vib (V=0) 30 0.112827D+01 0.052412 0.120682 Vib (V=0) 31 0.112092D+01 0.049575 0.114151 Vib (V=0) 32 0.110666D+01 0.044015 0.101348 Vib (V=0) 33 0.109828D+01 0.040715 0.093749 Vib (V=0) 34 0.108161D+01 0.034072 0.078454 Vib (V=0) 35 0.107796D+01 0.032602 0.075070 Vib (V=0) 36 0.107217D+01 0.030264 0.069686 Vib (V=0) 37 0.106892D+01 0.028943 0.066644 Vib (V=0) 38 0.106798D+01 0.028563 0.065768 Vib (V=0) 39 0.106425D+01 0.027046 0.062275 Vib (V=0) 40 0.105994D+01 0.025280 0.058210 Vib (V=0) 41 0.105736D+01 0.024224 0.055778 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272503D+08 7.435372 17.120576 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 -0.000000032 -0.000000091 2 9 -0.000001368 0.000000781 0.000000605 3 9 0.000000101 -0.000000109 -0.000000094 4 8 -0.000000847 -0.000000067 -0.000000189 5 1 -0.000000911 0.000000162 0.000000036 6 7 -0.000001635 -0.000000535 -0.000000792 7 7 -0.000000928 -0.000000490 -0.000000648 8 7 -0.000000930 -0.000000502 -0.000000656 9 7 0.000000484 0.000000012 0.000000058 10 7 0.000002572 0.000000222 0.000000601 11 6 -0.000001371 -0.000000527 -0.000000729 12 6 -0.000001363 -0.000000515 -0.000000725 13 6 -0.000000520 -0.000000459 -0.000000538 14 6 -0.000000493 -0.000000112 -0.000000184 15 6 -0.000000558 0.000000136 0.000000057 16 6 -0.000000939 0.000000358 0.000000233 17 6 -0.000001001 0.000000571 0.000000441 18 6 -0.000000668 0.000000577 0.000000498 19 6 -0.000000296 0.000000316 0.000000315 20 6 -0.000000268 0.000000137 0.000000080 21 6 -0.000000045 -0.000000079 -0.000000092 22 6 0.000000056 -0.000000023 -0.000000017 23 6 0.000000104 0.000000004 0.000000023 24 6 0.000000507 0.000000023 0.000000115 25 6 0.000000952 0.000000073 0.000000206 26 6 0.000001001 0.000000075 0.000000233 27 6 0.000001415 0.000000138 0.000000327 28 6 0.000001791 0.000000147 0.000000414 29 6 0.000001741 0.000000127 0.000000414 30 6 0.000001324 0.000000107 0.000000300 31 6 0.000002227 0.000000181 0.000000494 32 1 -0.000001492 -0.000000542 -0.000000775 33 1 -0.000001429 -0.000000510 -0.000000732 34 1 -0.000001211 0.000000362 0.000000199 35 1 -0.000000719 0.000000760 0.000000679 36 1 0.000000237 -0.000000080 -0.000000046 37 1 0.000000038 0.000000021 0.000000036 38 1 0.000000712 0.000000045 0.000000151 39 1 0.000001450 0.000000119 0.000000331 40 1 0.000002041 0.000000163 0.000000465 41 1 0.000001294 0.000000096 0.000000284 42 1 -0.000000240 -0.000000518 -0.000000577 43 1 -0.000000484 -0.000000611 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000722 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000024 RMS 0.000000005 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 --- 0.00041 0.00299 0.00331 0.00516 0.00654 Eigenvalues --- 0.00833 0.01064 0.01279 0.01534 0.01562 Eigenvalues --- 0.01643 0.01716 0.01746 0.01837 0.01859 Eigenvalues --- 0.02069 0.02137 0.02293 0.02331 0.02358 Eigenvalues --- 0.02444 0.02623 0.02654 0.02727 0.02735 Eigenvalues --- 0.02794 0.02852 0.03117 0.03332 0.03565 Eigenvalues --- 0.03744 0.04241 0.04315 0.04779 0.05150 Eigenvalues --- 0.05652 0.05877 0.06320 0.06561 0.07046 Eigenvalues --- 0.07351 0.08064 0.08275 0.09919 0.10689 Eigenvalues --- 0.10743 0.11108 0.11285 0.11398 0.11688 Eigenvalues --- 0.11841 0.11935 0.11992 0.12187 0.12745 Eigenvalues --- 0.14109 0.15005 0.15455 0.15806 0.16192 Eigenvalues --- 0.17709 0.17846 0.18092 0.18194 0.18995 Eigenvalues --- 0.19346 0.19525 0.19872 0.20618 0.21448 Eigenvalues --- 0.22443 0.23453 0.23796 0.24499 0.25800 Eigenvalues --- 0.26814 0.27611 0.27953 0.28122 0.29869 Eigenvalues --- 0.30729 0.31726 0.31789 0.34639 0.34746 Eigenvalues --- 0.35101 0.35415 0.36036 0.36432 0.36753 Eigenvalues --- 0.36876 0.36958 0.37310 0.37379 0.37392 Eigenvalues --- 0.37744 0.37854 0.37921 0.38327 0.38385 Eigenvalues --- 0.39657 0.40034 0.40250 0.41120 0.43206 Eigenvalues --- 0.43261 0.43399 0.44154 0.44689 0.46523 Eigenvalues --- 0.47345 0.47603 0.48135 0.48939 0.50241 Eigenvalues --- 0.52507 0.52627 0.53094 0.53369 0.53650 Eigenvalues --- 0.56321 0.62327 1.25957 Angle between quadratic step and forces= 74.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34958 -0.00000 0.00000 -0.00000 -0.00000 3.34958 R2 3.18129 0.00000 0.00000 0.00000 0.00000 3.18129 R3 2.54848 -0.00000 0.00000 -0.00000 -0.00000 2.54848 R4 2.59773 0.00000 0.00000 0.00000 0.00000 2.59773 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66103 0.00000 0.00000 0.00000 0.00000 2.66103 R7 2.56886 0.00000 0.00000 -0.00000 -0.00000 2.56886 R8 2.49629 -0.00000 0.00000 0.00000 0.00000 2.49629 R9 2.55574 -0.00000 0.00000 0.00000 0.00000 2.55574 R10 2.49612 -0.00000 0.00000 -0.00000 -0.00000 2.49612 R11 2.54535 -0.00000 0.00000 -0.00000 -0.00000 2.54535 R12 2.72473 0.00000 0.00000 0.00000 0.00000 2.72473 R13 2.53736 -0.00000 0.00000 -0.00000 -0.00000 2.53736 R14 2.52747 0.00000 0.00000 0.00000 0.00000 2.52747 R15 2.19735 -0.00000 0.00000 0.00000 0.00000 2.19735 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92979 -0.00000 0.00000 -0.00000 -0.00000 2.92979 R19 2.05563 0.00000 0.00000 -0.00000 -0.00000 2.05563 R20 2.06474 -0.00000 0.00000 0.00000 0.00000 2.06474 R21 2.95565 -0.00000 0.00000 0.00000 0.00000 2.95565 R22 2.79481 -0.00000 0.00000 -0.00000 -0.00000 2.79481 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R25 2.62170 -0.00000 0.00000 0.00000 0.00000 2.62170 R26 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R27 2.63874 -0.00000 0.00000 0.00000 0.00000 2.63874 R28 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R29 2.06015 0.00000 0.00000 0.00000 0.00000 2.06016 R30 2.58828 -0.00000 0.00000 -0.00000 -0.00000 2.58828 R31 2.61025 -0.00000 0.00000 0.00000 0.00000 2.61025 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65740 0.00000 0.00000 0.00000 0.00000 2.65740 R34 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R35 2.78030 0.00000 0.00000 0.00000 0.00000 2.78030 R36 2.64894 0.00000 0.00000 0.00000 0.00000 2.64894 R37 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R38 2.61951 -0.00000 0.00000 -0.00000 -0.00000 2.61951 R39 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61747 -0.00000 0.00000 -0.00000 -0.00000 2.61747 R45 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90725 -0.00000 0.00000 -0.00000 -0.00000 1.90725 A3 1.78764 -0.00000 0.00000 0.00000 0.00000 1.78764 A4 1.78565 -0.00000 0.00000 -0.00000 -0.00000 1.78565 A5 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A6 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A7 2.25402 0.00000 0.00000 0.00000 0.00000 2.25402 A8 1.95793 0.00000 0.00000 0.00000 0.00000 1.95793 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A12 1.92546 -0.00000 0.00000 -0.00000 -0.00000 1.92546 A13 2.21612 0.00000 0.00000 0.00000 0.00000 2.21612 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95789 A16 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A17 1.90756 0.00000 0.00000 0.00000 0.00000 1.90756 A18 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A19 1.88461 0.00000 0.00000 0.00000 0.00000 1.88461 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.83584 0.00000 0.00000 0.00000 0.00000 1.83584 A22 1.95561 -0.00000 0.00000 -0.00000 -0.00000 1.95561 A23 1.95685 -0.00000 0.00000 0.00000 0.00000 1.95685 A24 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A25 1.93220 -0.00000 0.00000 0.00000 0.00000 1.93220 A26 1.85145 0.00000 0.00000 -0.00000 -0.00000 1.85145 A27 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A28 2.12991 0.00000 0.00000 0.00000 0.00000 2.12991 A29 2.05947 -0.00000 0.00000 -0.00000 -0.00000 2.05947 A30 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A31 2.13705 0.00000 0.00000 0.00000 0.00000 2.13705 A32 2.07087 -0.00000 0.00000 -0.00000 -0.00000 2.07087 A33 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12862 -0.00000 0.00000 -0.00000 -0.00000 2.12862 A36 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 A37 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 A38 2.14254 0.00000 0.00000 0.00000 0.00000 2.14254 A39 2.07356 0.00000 0.00000 0.00000 0.00000 2.07356 A40 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 A41 2.08601 0.00000 0.00000 0.00000 0.00000 2.08601 A42 2.14975 -0.00000 0.00000 -0.00000 -0.00000 2.14975 A43 2.23003 -0.00000 0.00000 0.00000 0.00000 2.23003 A44 2.04147 0.00000 0.00000 -0.00000 -0.00000 2.04147 A45 2.01168 -0.00000 0.00000 -0.00000 -0.00000 2.01168 A46 1.96692 0.00000 0.00000 -0.00000 -0.00000 1.96692 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 A49 1.95051 -0.00000 0.00000 -0.00000 -0.00000 1.95051 A50 2.09835 0.00000 0.00000 -0.00000 -0.00000 2.09835 A51 2.23430 -0.00000 0.00000 0.00000 0.00000 2.23430 A52 1.99536 -0.00000 0.00000 -0.00000 -0.00000 1.99536 A53 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A54 2.18783 0.00000 0.00000 0.00000 0.00000 2.18783 A55 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A56 2.08024 0.00000 0.00000 -0.00000 -0.00000 2.08024 A57 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A58 2.10496 -0.00000 0.00000 0.00000 0.00000 2.10496 A59 2.10953 -0.00000 0.00000 0.00000 0.00000 2.10953 A60 2.06869 0.00000 0.00000 -0.00000 -0.00000 2.06869 A61 2.08935 0.00000 0.00000 0.00000 0.00000 2.08935 A62 2.09890 -0.00000 0.00000 -0.00000 -0.00000 2.09890 A63 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A64 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A67 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A71 2.07957 0.00000 0.00000 -0.00000 -0.00000 2.07957 A72 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A73 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D2 3.08074 0.00000 0.00000 0.00000 0.00000 3.08074 D3 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D4 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D5 -2.88436 -0.00000 0.00000 0.00000 0.00000 -2.88436 D6 -0.78197 -0.00000 0.00000 0.00000 0.00000 -0.78197 D7 1.29771 -0.00000 0.00000 -0.00000 -0.00000 1.29771 D8 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D11 3.13900 -0.00000 0.00000 -0.00000 -0.00000 3.13900 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11431 -0.00000 0.00000 -0.00000 -0.00000 -3.11431 D14 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D15 -3.13314 0.00000 0.00000 -0.00000 -0.00000 -3.13314 D16 0.00546 0.00000 0.00000 0.00000 0.00000 0.00546 D17 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D18 3.11275 0.00000 0.00000 0.00000 0.00000 3.11275 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78169 D21 -0.33472 0.00000 0.00000 0.00000 0.00000 -0.33471 D22 -2.41182 0.00000 0.00000 0.00000 0.00000 -2.41181 D23 -1.32221 0.00000 0.00000 0.00000 0.00000 -1.32221 D24 2.84457 0.00000 0.00000 0.00000 0.00000 2.84457 D25 0.76747 0.00000 0.00000 0.00000 0.00000 0.76747 D26 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07976 -0.00000 0.00000 -0.00000 -0.00000 -3.07976 D28 -0.00887 0.00000 0.00000 0.00000 0.00000 -0.00887 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14106 0.00000 0.00000 0.00000 0.00000 1.14106 D31 -0.97564 0.00000 0.00000 0.00000 0.00000 -0.97564 D32 -3.02483 0.00000 0.00000 0.00000 0.00000 -3.02482 D33 -3.05052 -0.00000 0.00000 0.00000 0.00000 -3.05052 D34 1.11596 0.00000 0.00000 0.00000 0.00000 1.11596 D35 -0.93322 -0.00000 0.00000 0.00000 0.00000 -0.93322 D36 -0.96198 0.00000 0.00000 0.00000 0.00000 -0.96198 D37 -3.07868 0.00000 0.00000 0.00000 0.00000 -3.07868 D38 1.15532 0.00000 0.00000 0.00000 0.00000 1.15533 D39 -0.04221 -0.00000 0.00000 0.00000 0.00000 -0.04221 D40 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D41 2.00227 -0.00000 0.00000 0.00000 0.00000 2.00227 D42 -1.08531 -0.00000 0.00000 0.00000 0.00000 -1.08531 D43 -2.18290 -0.00000 0.00000 0.00000 0.00000 -2.18290 D44 1.01271 -0.00000 0.00000 0.00000 0.00000 1.01271 D45 0.11136 -0.00000 0.00000 -0.00000 -0.00000 0.11136 D46 -3.02605 0.00000 0.00000 -0.00000 -0.00000 -3.02605 D47 -1.93285 -0.00000 0.00000 -0.00000 -0.00000 -1.93285 D48 1.21292 -0.00000 0.00000 -0.00000 -0.00000 1.21292 D49 2.25126 -0.00000 0.00000 -0.00000 -0.00000 2.25126 D50 -0.88615 -0.00000 0.00000 -0.00000 -0.00000 -0.88615 D51 -3.11134 -0.00000 0.00000 0.00000 0.00000 -3.11134 D52 -0.02732 -0.00000 0.00000 0.00000 0.00000 -0.02732 D53 -0.02161 -0.00000 0.00000 0.00000 0.00000 -0.02161 D54 3.06240 0.00000 0.00000 0.00000 0.00000 3.06240 D55 0.05317 -0.00000 0.00000 -0.00000 -0.00000 0.05317 D56 -3.12626 0.00000 0.00000 0.00000 0.00000 -3.12626 D57 -3.03538 -0.00000 0.00000 -0.00000 -0.00000 -3.03538 D58 0.06837 0.00000 0.00000 0.00000 0.00000 0.06837 D59 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D60 -0.05253 -0.00000 0.00000 -0.00000 -0.00000 -0.05253 D61 0.05289 -0.00000 0.00000 -0.00000 -0.00000 0.05289 D62 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08356 0.00000 0.00000 0.00000 0.00000 0.08356 D65 0.08272 0.00000 0.00000 0.00000 0.00000 0.08272 D66 -3.00726 0.00000 0.00000 0.00000 0.00000 -3.00726 D67 -0.03641 -0.00000 0.00000 -0.00000 -0.00000 -0.03641 D68 3.05106 -0.00000 0.00000 -0.00000 -0.00000 3.05106 D69 3.06407 0.00000 0.00000 0.00000 0.00000 3.06408 D70 -0.03886 -0.00000 0.00000 0.00000 0.00000 -0.03886 D71 0.07774 -0.00000 0.00000 0.00000 0.00000 0.07774 D72 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12254 D73 -3.06797 -0.00000 0.00000 0.00000 0.00000 -3.06797 D74 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D75 0.00363 -0.00000 0.00000 -0.00000 -0.00000 0.00363 D76 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D77 -3.13062 0.00000 0.00000 -0.00000 -0.00000 -3.13062 D78 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D79 -3.08486 -0.00000 0.00000 -0.00001 -0.00001 -3.08487 D80 0.05705 -0.00000 0.00000 -0.00001 -0.00001 0.05704 D81 0.06725 -0.00000 0.00000 -0.00001 -0.00001 0.06725 D82 -3.07402 -0.00000 0.00000 -0.00001 -0.00001 -3.07403 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00758 -0.00000 0.00000 -0.00000 -0.00000 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D94 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.747093D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6835 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3486 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3747 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4082 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3524 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3469 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4419 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3427 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3375 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5504 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5641 -DE/DX = 0.0 ! ! R22 R(14,21) 1.479 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3962 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3873 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3964 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3853 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3697 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3813 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4062 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4713 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3851 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0385 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2776 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4242 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3102 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7526 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0729 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1457 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1812 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1916 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2664 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5405 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3206 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9746 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7048 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.179 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6399 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2954 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0931 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.98 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6365 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1858 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0484 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1194 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7995 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.7068 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.0805 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8964 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.035 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.999 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8238 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4439 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6522 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2433 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.734 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9609 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0253 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1463 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7584 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.8062 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2735 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5196 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.1718 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7714 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9675 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2607 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.696 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5172 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7127 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7558 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2267 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0162 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3258 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3182 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3536 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.61 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1889 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2011 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6051 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.867 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5273 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7109 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2583 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0308 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1541 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8871 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9588 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6569 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0001 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.343 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6717 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1504 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1779 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0155 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9845 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3863 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5133 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0991 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7156 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2615 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.8033 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.3534 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1215 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6865 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2546 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8512 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2165 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4369 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0578 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5154 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3127 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7877 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3473 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7531 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0831 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1777 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1868 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7571 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9821 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.973 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5763 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4574 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5084 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9689 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3777 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9003 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3097 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7819 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.94 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.4693 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1173 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3953 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1953 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4186 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3234 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7214 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1835 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0709 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0243 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3806 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.38 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.7442 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.4953 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.9879 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.7727 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2667 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5656 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2383 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4629 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0466 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1216 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9144 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.9173 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8578 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0099 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0301 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8376 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1701 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7875 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7393 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.3032 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0861 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8128 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5586 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2267 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4545 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9082 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7815 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8559 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2082 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6372 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3712 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0578 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7498 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2684 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8529 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1289 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8445 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4341 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1373 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.584 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.858 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0697 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1243 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.948 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0465 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9597 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6813 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.232 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.059 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9657 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8544 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1209 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0718 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9671 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9529 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0082 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0206 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9476 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9403 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0134 -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 0.538638D+01 0.136908D+02 0.456676D+02 x 0.236015D+00 0.599890D+00 0.200102D+01 y -0.425658D+01 -0.108192D+02 -0.360888D+02 z 0.329224D+01 0.836804D+01 0.279128D+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 0.641841D+03 0.951110D+02 0.105825D+03 aniso 0.987035D+03 0.146263D+03 0.162740D+03 xx 0.228257D+03 0.338242D+02 0.376345D+02 yx -0.683872D+02 -0.101339D+02 -0.112755D+02 yy 0.533830D+03 0.791054D+02 0.880166D+02 zx 0.247743D+02 0.367117D+01 0.408472D+01 zy -0.303422D+03 -0.449625D+02 -0.500275D+02 zz 0.116344D+04 0.172404D+03 0.191825D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.71290776 17.81707423 1.10542194 9 -0.46814925 10.72927352 -9.46277018 9 5.55521523 19.06449874 -9.37378623 8 4.93198210 14.49335465 -2.81110744 1 3.14261493 14.15033974 -2.66891527 7 9.91032257 9.70262617 -6.73341873 7 9.40589269 13.39783696 -8.82608939 7 8.96314897 13.71039970 -6.32847446 7 3.12190726 22.08045565 -1.28010424 7 -1.11126330 34.41044253 4.76506059 6 9.96574102 10.96942471 -8.96751467 6 9.26476255 11.49216461 -5.11716561 6 8.21066791 16.12951022 -5.32556310 6 5.33690913 16.25027973 -4.76823607 6 3.77019890 15.59662791 -7.18774241 6 2.27788080 13.41576191 -7.24158497 6 0.95950383 12.84013025 -9.43335286 6 0.98723575 14.43079556 -11.53857966 6 2.51903490 16.55338525 -11.50664135 6 3.89570709 17.06593962 -9.37562261 6 4.58093479 18.83828256 -4.03222432 6 3.79782670 19.66847876 -1.68469403 6 2.78255834 20.39373534 2.72278115 6 2.56512621 22.52136069 1.14552873 6 1.77982472 25.05897550 1.96643418 6 1.30708533 25.60973608 4.51399043 6 0.56309132 28.01323971 5.24302839 6 0.28254115 29.91108331 3.41678670 6 0.75467035 29.38165768 0.86317345 6 1.49668077 26.97339684 0.15547112 6 -0.48591861 32.39250564 4.16072017 1 10.44348022 10.08398910 -10.74715709 1 9.00003956 11.29035191 -3.10309934 1 2.18965837 12.10603295 -5.67015720 1 -0.27609986 13.99126134 -13.10543365 1 4.63275617 20.27391072 -5.49570206 1 2.41977076 20.27283833 4.73088818 1 1.52241150 24.17172650 5.95804670 1 0.20138354 28.42790268 7.21687426 1 0.53709766 30.85394470 -0.54582143 1 1.86424695 26.54615621 -1.81411957 1 8.72301744 17.56313469 -6.70680075 1 9.21803421 16.47823943 -3.55730317 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.538638D+01 0.136908D+02 0.456676D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.538638D+01 0.136908D+02 0.456676D+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 0.641841D+03 0.951110D+02 0.105825D+03 aniso 0.987035D+03 0.146263D+03 0.162740D+03 xx 0.225661D+03 0.334395D+02 0.372064D+02 yx -0.477026D+02 -0.706880D+01 -0.786510D+01 yy 0.632231D+03 0.936870D+02 0.104241D+03 zx 0.242638D+02 0.359552D+01 0.400056D+01 zy 0.380241D+03 0.563459D+02 0.626933D+02 zz 0.106763D+04 0.158207D+03 0.176029D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\26-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1907002219,5.3539752539, 7.7222328777\F,-0.3448332957,7.4288977788,1.4369931376\F,2.9356510413, 10.1614013981,4.8117541352\O,2.7064266323,5.9285371708,5.0372770779\H, 1.7600587043,5.7375638329,4.9813151657\N,5.1922829759,6.0728522964,1.6 498081525\N,4.9191692301,8.1397484815,2.529919169\N,4.7466252066,7.191 5480274,3.4787258571\N,1.8715009382,7.7264822045,8.7472284167\N,-0.085 5359493,9.1461657541,15.9568224564\C,5.1841789476,7.4182760083,1.45567 62444\C,4.9089018269,5.9695619366,2.9358934822\C,4.3996695595,7.547557 1607,4.8321859855\C,2.8950501681,7.3209492224,5.1295861118\C,2.0034361 3,8.1030961371,4.1099987025\C,1.188626156,7.4018827994,3.2151866041\C, 0.4344356745,8.1169018578,2.2961278405\C,0.4183692728,9.5130761352,2.2 797548791\C,1.2528761846,10.2050127062,3.1421966667\C,2.0357524751,9.4 956192223,4.0138771328\C,2.5419802895,7.8432646111,6.467428567\C,2.191 9445771,7.1217067143,7.592048776\C,1.7657717564,5.5020681588,9.3444400 963\C,1.6384733925,6.8486786069,9.7290677942\C,1.2712981372,7.31883008 46,11.0739770328\C,1.0867668852,6.426597223,12.1392424409\C,0.73776925 84,6.8921741157,13.3973972023\C,0.56872358,8.2677237835,13.6068642671\ C,0.7530345056,9.1693966959,12.5485758183\C,1.1014243166,8.6933333862, 11.2953785036\C,0.2080261708,8.7520446857,14.9029883564\H,5.3853523375 ,7.8809789186,0.4987150331\H,4.8133883311,5.0589027121,3.5090699645\H, 1.1635382706,6.319289543,3.1777919349\H,-0.2906916724,10.0114986332,1. 6184565762\H,2.5517633365,8.9211015383,6.5932316086\H,1.6192085835,4.6 190082708,9.9518004394\H,1.2177063664,5.359148383,11.9999674824\H,0.59 7073031,6.1970140147,14.2176127031\H,0.6221104172,10.2332663057,12.713 5774004\H,1.2451726065,9.3827046035,10.4711437108\H,4.6547473245,8.595 5907379,4.9730727415\H,4.9770760974,6.9325718894,5.5265894544\\Version =ES64L-G16RevA.03\HF=-1753.5472118\RMSD=2.629e-10\RMSF=7.225e-07\ZeroP oint=0.3054868\Thermal=0.3305145\Dipole=0.2360147,-4.2565828,3.2922392 \DipoleDeriv=0.1843148,0.2470282,-0.2732455,0.0977584,0.0088121,-0.448 1872,0.1241253,-1.0070948,1.4371609,-0.7626804,-0.1018062,-1.1754887,- 0.6131354,-0.0561611,-1.5143151,-0.7063367,0.0087229,-1.6600501,-0.670 3867,-0.8258109,0.4150866,-0.29776,-0.8545703,0.2711778,-0.3105536,-0. 8926467,0.4432779,-0.4916029,-0.1599131,0.2554735,-0.0331848,-0.833039 8,-0.369496,0.1301712,-0.3123055,-0.308382,0.1868814,0.0305057,0.01813 25,0.0196066,0.3563256,0.095361,0.008196,0.1276377,0.2052675,-0.428685 9,0.0405723,0.1112341,-0.0524807,-0.5713757,0.0443401,0.317727,-0.0962 273,-0.9253168,-0.2802714,-0.0077446,0.0193576,0.1941404,-0.6550539,-0 .3652646,-0.1348042,0.0389831,-0.017714,-0.3434941,0.122572,0.0882638, 0.1173454,-0.0794385,-0.1297669,0.37088,-0.2918555,-0.7665555,-0.25689 94,0.2504639,-0.2386248,0.0119424,-0.3205316,-1.1275265,0.1192249,-1.0 98493,0.9990491,-0.4418224,0.0240317,0.1684371,0.040652,-0.4166461,-0. 2334945,0.1086234,-0.0967354,-1.0095083,0.0309337,0.0091473,-0.0533919 ,0.1400324,0.5099574,-0.2205376,0.0104593,-0.1579619,0.3391855,0.17816 72,-0.0508639,-0.1817746,-0.3108383,0.4127512,0.4265145,-0.3019467,0.2 187411,0.7222204,0.6879656,-0.2811748,-0.2047344,0.0662378,0.0713886,0 .1560635,-0.3638862,0.0613725,1.0033215,0.1276397,0.5439625,-1.1348477 ,-0.1961646,0.9689422,-0.0580437,0.0775551,0.5700688,-1.1410129,0.1013 753,-0.6263679,1.6965802,0.0403472,-0.0077025,-0.0148878,0.1852559,-0. 5347475,1.2272842,-0.2352074,-0.1138701,-0.0912763,0.0108389,0.0886213 ,-0.1701734,-0.0706738,0.0055271,-0.7147727,0.6442724,0.4864656,0.4693 13,0.6645824,0.0920501,1.639032,0.7470409,0.1286686,1.6536658,0.067661 3,-0.1617013,0.3321564,-0.6430715,1.4009483,-2.8123319,0.2113647,-0.41 89936,0.6302702,-0.3600484,-0.6459969,0.7805388,0.9329381,-3.3093401,5 .1741397,0.1568192,-0.5463025,0.5480417,0.5562665,1.7631433,-1.7273307 ,-0.089019,1.8892233,-2.5118091,0.092862,1.775866,-2.1459117,-0.098417 1,0.128635,-0.1416439,-0.0028335,0.2677748,-0.7885599,-0.3247742,-0.63 49934,2.0566138,-0.0183242,-0.1557204,0.4787406,-0.2580836,0.7702306,0 .4327113,0.2077865,0.4848107,-1.3417014,-0.0633414,-0.4858536,0.713906 9,0.0063162,0.8264039,-1.7530443,-0.3064765,1.7795283,-2.9361052,0.193 8079,-0.0097626,-0.3368785,0.0425875,-1.6645659,4.1665284,-0.2087443,0 .3018812,0.8322094,0.0360495,0.0015634,-0.0842329,0.0262382,0.1431521, -0.0291809,0.0072654,-0.003157,0.3856694,-0.1339098,-0.0761822,0.10869 2,-0.0163314,0.1480671,-0.2131174,0.008348,0.2137955,-0.5607776,-0.083 1937,0.0436783,-0.0994928,-0.0222002,-0.0428498,0.173006,-0.0402228,-0 .2075925,0.2947739,0.0145216,0.0109985,0.1809663,0.0367945,0.2107348,- 0.423885,0.0878415,-0.1068515,-0.5421447,-0.083757,-0.0823592,-0.02244 43,-0.0066842,0.080589,0.0116661,-0.04639,0.2586492,-0.0223823,-0.1314 238,0.0660968,0.046321,0.0260891,-0.2486276,-0.0641015,0.0114089,-0.22 34438,-0.2862994,0.2657646,-0.0475247,-0.2678729,-0.0692783,0.1617072, 0.3929687,-0.1823765,0.2116583,1.1477487,0.1545386,-0.0177146,0.032809 ,-0.0068951,0.0684778,0.0563636,0.0452176,0.0522663,0.0041893,0.188235 4,-0.0134139,0.0040472,-0.0183487,0.1020357,0.0478073,0.0045746,0.0403 978,0.0876494,0.1812358,0.014104,0.0164238,-0.0291567,0.0168294,-0.100 4111,-0.027389,0.0096337,0.1659965,0.0387031,0.0555197,-0.0892311,0.07 00116,0.0571548,0.1235538,-0.2025131,0.2326453,-0.3787544,0.1525784,-0 .024282,-0.0000681,0.0596068,0.0131766,0.0923823,0.0259854,0.0102912,0 .0895781,0.1940548,-0.0390892,0.0573021,-0.0127484,0.2191113,-0.075145 4,0.0183315,0.0426561,0.1517889,0.1402652,0.043373,-0.0100389,0.026859 8,-0.0506573,-0.0497004,0.0186264,-0.100921,0.2046807,0.1492005,-0.010 3988,0.0383381,-0.0084809,0.0627243,0.0700883,0.0278303,0.0794795,-0.0 276702,0.1480198,0.0217284,0.0293172,0.023511,-0.0127609,-0.066787,0.0 159718,-0.0213349,0.0616851,0.1468125,-0.0060351,-0.0160111,-0.0065716 ,0.0703182,0.1363335,0.0137914,0.0553265,0.1278298,0.1381428,0.0035724 ,0.0124775,-0.0411695,0.0387971,-0.0279414,0.0492281,0.0285267,0.02869 14,-0.0239424,0.0364241,0.0747135,0.0799997,0.0670162,0.0576708,0.0245 751,0.0145237,-0.0627897\Polar=228.2570082,-68.3872329,533.8295418,24. 7742593,-303.4219664,1163.4369865\Quadrupole=32.6272128,-83.8994009,51 .2721881,-6.5009154,32.1363523,-21.1083245\PG=C01 [X(C21H13F2N5O1S1)]\ NImag=0\\0.06386330,-0.01521306,0.26621979,-0.07453445,0.04212076,0.33 224774,-0.00024794,-0.00029402,0.00119946,0.15584205,-0.00048579,-0.00 008204,0.00184879,0.09902951,0.15097233,-0.00036709,-0.00031887,0.0016 6892,0.14804577,0.10777412,0.18793428,0.00042617,-0.00024711,-0.001946 44,-0.00400628,-0.00225427,-0.00149683,0.16047816,0.00022803,0.0002126 3,-0.00113186,-0.00170510,-0.00093206,-0.00166424,0.08842013,0.1430716 2,0.00069131,0.00034519,-0.00257280,-0.00099440,-0.00074576,-0.0021811 3,0.12133497,0.06924224,0.13346594,-0.00257034,0.00030514,-0.00050492, -0.00026029,0.00002096,0.00004127,0.00063106,-0.00011291,-0.00004140,0 .60989256,-0.00009189,-0.00215888,0.00202480,0.00057389,0.00057642,0.0 0070608,0.00016019,0.00010902,0.00032165,0.11411111,0.38404591,0.00230 470,0.00052356,-0.00428607,-0.00004806,0.00054667,0.00018448,-0.000600 62,-0.00043555,-0.00043908,0.03453892,0.03328099,0.07621620,-0.0000821 3,-0.00016372,-0.00159947,0.00002113,-0.00014048,-0.00007151,0.0000393 2,-0.00003858,0.00003339,-0.49819007,-0.10475783,-0.02968213,0.5009485 2,0.00051270,0.00113895,-0.00052796,-0.00051225,-0.00023554,-0.0005102 0,0.00042474,0.00038098,0.00029749,-0.05282981,-0.05536486,-0.00598340 ,0.09965467,0.07415437,-0.00236419,0.00054700,-0.00397174,0.00017765,- 0.00023687,0.00013725,0.00003308,-0.00007379,0.00014126,-0.02763571,-0 .00943896,-0.00227423,0.03204239,0.00873545,0.01239970,-0.00000192,0.0 0006401,-0.00010583,-0.00005755,-0.00005388,-0.00006511,-0.00006926,0. 00013418,0.00006523,-0.00051593,-0.00003347,0.00021084,-0.00001950,0.0 0000211,0.00011793,0.12859641,-0.00001651,0.00010212,-0.00001575,0.000 00517,-0.00006862,-0.00006049,0.00040561,0.00019563,0.00035153,0.00011 390,0.00035557,-0.00024465,-0.00001828,0.00010596,0.00008291,-0.015771 53,0.50710282,-0.00006342,-0.00043187,0.00037695,0.00036203,0.00044436 ,0.00049246,0.00011185,-0.00042927,-0.00030394,0.00060202,0.00101554,0 .00049665,0.00000781,-0.00000786,-0.00023242,-0.10729759,0.00094717,0. 58308660,-0.00000300,0.00008523,-0.00015860,-0.00015464,-0.00012112,-0 .00014969,-0.00021406,-0.00024216,-0.00030137,-0.00020436,0.00012064,0 .00026987,0.00001866,0.00008232,0.00002269,0.03126498,0.02224547,0.006 09251,0.12920141,-0.00007250,-0.00029431,0.00029783,0.00030776,0.00026 688,0.00033642,0.00024111,-0.00009841,0.00004560,0.00008664,0.00044720 ,0.00020777,-0.00006582,0.00005760,0.00003480,0.00222575,-0.08018972,0 .00883463,-0.03350489,0.54361855,0.00002584,0.00025234,-0.00014285,-0. 00013015,-0.00017101,-0.00021763,0.00050883,0.00038964,0.00024930,0.00 063947,0.00004120,-0.00060837,0.00014579,0.00000862,-0.00002379,0.0089 5537,-0.08480984,0.00676726,-0.10056476,0.07322724,0.53999223,-0.00005 120,0.00042578,-0.00014205,-0.00032189,-0.00050596,-0.00048507,0.00075 304,0.00028731,0.00053654,0.00215065,0.00117927,0.00000360,0.00031103, 0.00034731,-0.00031086,0.01641010,0.00188198,0.02634358,-0.07139480,-0 .00615244,0.02131884,0.18915887,0.00000815,-0.00016296,0.00005143,0.00 002296,0.00015093,0.00010554,0.00035083,-0.00036709,0.00016798,-0.0000 5630,0.00056372,0.00054760,-0.00000428,-0.00001438,0.00002748,0.020231 72,-0.01218379,-0.08409665,-0.01887317,-0.19713925,0.11101515,-0.04147 069,0.67416254,-0.00007955,-0.00059582,0.00023704,0.00033417,0.0004916 4,0.00047554,-0.00046767,-0.00009713,-0.00049112,-0.00250369,-0.001768 97,0.00066623,-0.00038198,-0.00016591,0.00061198,0.02443821,0.00603510 ,-0.08650254,0.02174047,0.04934130,-0.16854215,-0.15580164,0.08099042, 0.77998120,0.01077637,0.01068488,0.01234460,-0.00015698,-0.00028171,-0 .00025699,-0.00001623,0.00017890,0.00022599,0.00070519,0.00043627,0.00 032054,-0.00023642,0.00025187,0.00019958,0.00002715,0.00012077,-0.0003 6237,0.00011246,-0.00023131,0.00025245,0.00060787,-0.00017032,-0.00056 384,0.12619602,0.00137301,-0.05710402,0.00223445,-0.00063113,-0.001209 15,-0.00092875,0.00130224,0.00070530,0.00135229,0.00052043,-0.00023386 ,-0.00055325,0.00008608,0.00012620,0.00003212,-0.00000128,-0.00006233, 0.00007073,0.00004956,-0.00000766,-0.00006673,-0.00031409,0.00007713,0 .00016531,-0.00057830,0.45601013,0.01342499,-0.04154342,-0.03137724,0. 00132797,0.00170459,0.00174907,-0.00101380,-0.00125301,-0.00236016,-0. 00067869,0.00213189,-0.00253123,0.00028445,-0.00056926,0.00153180,-0.0 0001674,-0.00004864,0.00026955,-0.00014033,0.00026735,-0.00029418,0.00 034931,0.00022911,0.00028213,-0.13223545,-0.03377845,0.59309968,-0.000 00668,0.00001983,0.00007269,0.00004306,0.00006631,0.00005954,-0.000058 30,-0.00004369,-0.00006508,-0.00002655,0.00003662,0.00000603,-0.000004 50,-0.00001555,-0.00000642,-0.00000226,-0.00000055,0.00001361,-0.00000 474,0.00001068,-0.00000632,-0.00000849,0.00000275,0.00001245,-0.000023 74,0.00017211,-0.00015557,0.09965278,0.00003338,-0.00004574,-0.0001131 7,-0.00005499,-0.00008544,-0.00007652,0.00007719,0.00005779,0.00008528 ,0.00003446,-0.00004394,-0.00000937,0.00000541,0.00001951,0.00000949,0 .00000310,0.00000113,-0.00001776,0.00000641,-0.00001362,0.00000841,0.0 0001181,-0.00000366,-0.00001630,-0.00001137,-0.00024828,0.00013314,-0. 10597391,0.16064402,0.00007765,-0.00007043,-0.00025816,-0.00015094,-0. 00023403,-0.00020973,0.00020896,0.00015579,0.00023121,0.00009254,-0.00 012477,-0.00002159,0.00001440,0.00005440,0.00002333,0.00000861,0.00000 234,-0.00004894,0.00001763,-0.00003834,0.00002324,0.00003262,-0.000010 27,-0.00004541,-0.00008046,-0.00062864,0.00049033,-0.28324148,0.381196 69,1.03736245,0.00000877,0.00003667,0.00000268,0.00000407,0.00000299,0 .00002856,-0.00000746,0.00003765,0.00002857,0.00019859,-0.00000996,-0. 00018416,0.00002866,0.00000060,-0.00003959,-0.08238495,0.00279798,0.00 538719,-0.09422956,0.03087514,0.05521888,0.00598939,-0.00495042,0.0319 4502,0.00003268,-0.00001240,-0.00003402,-0.00000047,0.00000061,0.00000 166,0.19453545,-0.00003726,-0.00023690,0.00012754,0.00013258,0.0002097 5,0.00021647,-0.00006151,-0.00022977,-0.00025749,-0.00024244,0.0005489 7,0.00073284,-0.00000420,0.00007621,-0.00005365,0.00171217,-0.29835738 ,0.03016158,0.03839211,-0.19356330,-0.15173360,0.00228618,-0.01539402, -0.01620051,-0.00024251,0.00007015,0.00018846,0.00000581,-0.00000793,- 0.00002132,0.00210546,0.65642847,0.00000364,-0.00015140,0.00007872,0.0 0006657,0.00016561,0.00016959,-0.00032214,-0.00028507,-0.00032594,0.00 004138,-0.00006964,0.00016535,-0.00002052,-0.00002218,-0.00003859,0.00 581388,0.02415070,-0.10820645,0.05450985,-0.11955419,-0.30246333,0.028 91613,0.02864073,-0.12633443,-0.00012935,0.00007755,-0.00004214,0.0000 0197,-0.00000276,-0.00000758,-0.15879059,-0.08792839,0.87980603,0.0000 0320,-0.00003303,0.00016632,0.00010062,0.00005767,0.00010052,-0.000011 89,-0.00013636,-0.00009500,-0.00077721,0.00092698,0.00126436,-0.000019 66,-0.00001533,-0.00026673,-0.09404046,-0.00530712,0.06929600,0.016603 95,0.00781473,0.00780603,-0.07386859,0.02434351,0.01765886,0.00002975, -0.00003256,0.00000445,0.00000348,-0.00000454,-0.00001244,0.01037229,- 0.02223355,0.01018566,0.17603061,0.00005449,0.00053579,-0.00042781,-0. 00043423,-0.00048491,-0.00057735,-0.00005902,0.00055850,0.00036672,0.0 0022877,-0.00111757,-0.00006916,0.00023759,-0.00021872,-0.00006825,-0. 00360627,-0.10835075,0.02142934,-0.00657462,-0.09814222,0.04534775,0.0 2830226,-0.30932841,-0.07582611,0.00045746,-0.00005914,-0.00047023,-0. 00001579,0.00002051,0.00005708,-0.00662371,-0.03291370,0.03614162,0.00 977913,0.82971986,0.00001441,0.00037954,-0.00041119,-0.00027681,-0.000 33794,-0.00040631,0.00037658,0.00031434,0.00046153,0.00058471,-0.00042 964,-0.00071041,-0.00001816,0.00028835,0.00036376,0.06841304,0.0289343 4,-0.39109793,0.00988191,-0.01148632,-0.02779733,0.01863771,-0.0702873 3,-0.13118752,0.00030268,-0.00004831,-0.00030799,-0.00001158,0.0000151 2,0.00004156,0.00765660,0.10944009,-0.04042427,-0.12698062,-0.16021354 ,0.74417582,-0.00008951,-0.00167421,0.00062676,0.00064363,0.00100099,0 .00085016,-0.00380986,0.00136660,-0.00164806,-0.01616873,-0.01321415,0 .00109173,0.00025363,-0.00075287,0.00091358,0.00639782,0.00009653,-0.0 0146029,-0.00931614,-0.00229607,0.00251589,-0.06455911,0.00731812,0.02 868840,-0.00133337,0.00054140,0.00213421,0.00002646,-0.00003541,-0.000 09820,0.00454044,-0.00047254,0.00042971,-0.00629538,0.00492977,0.00265 426,0.44518890,-0.00006207,-0.00059091,-0.00028626,0.00015818,0.000499 63,0.00061997,-0.00073934,-0.00130910,-0.00209202,-0.04864096,-0.02615 894,0.00411095,-0.00221566,-0.00722387,0.00164058,0.00220829,-0.007063 84,-0.00343797,-0.00453137,0.01504645,0.02270101,0.01158565,-0.1227530 0,-0.03959135,-0.00083413,0.00014949,0.00022713,0.00000542,-0.00000770 ,-0.00002125,-0.00219977,-0.00460178,0.00733290,0.00492671,0.00560551, -0.02892588,-0.00770462,0.67394635,0.00049155,0.00070882,-0.00069575,- 0.00029229,-0.00013641,-0.00061954,-0.00103649,0.00097025,0.00099804,- 0.00188353,-0.00060214,0.00124835,-0.00070464,-0.00102020,0.00011803,- 0.00157285,-0.00190971,0.01066591,0.00353114,-0.00113298,-0.03395231,0 .03655901,-0.02617959,-0.21585778,-0.00070322,0.00047151,-0.00317825,- 0.00002525,0.00003170,0.00008755,0.00024460,0.00757743,0.00021805,0.00 222607,-0.01421515,-0.01582491,0.05250776,-0.03176611,0.53704223,-0.00 083022,-0.00122841,0.00261387,-0.00105970,-0.00147156,-0.00234466,-0.0 0143666,0.00181330,0.00535629,-0.09563742,0.00328352,-0.00144557,-0.00 504780,-0.04451904,-0.00359296,0.00015528,-0.00186957,0.00072641,-0.00 130783,0.00071023,-0.00349955,-0.01234151,0.00604507,0.02405909,0.0088 0635,-0.00223194,0.00839766,0.00007692,-0.00009404,-0.00025682,-0.0001 5209,0.00155767,0.00050385,-0.00065743,-0.00282932,-0.00243806,-0.1341 1010,0.00309574,0.00891553,0.42054164,-0.00117979,-0.00101547,0.004428 99,-0.00188828,-0.00128279,-0.00295877,0.00125235,0.00414168,0.0016363 8,-0.03861654,-0.22230122,-0.02042738,0.00097856,-0.01627965,-0.000623 37,-0.00089374,0.00052683,-0.00262976,-0.00028022,-0.00120337,0.002095 19,0.01075197,0.00010406,-0.00488025,-0.00182795,-0.00261030,-0.000931 12,-0.00003449,0.00004125,0.00011851,0.00060408,-0.00181626,-0.0008081 6,0.00119759,0.00220064,0.00034274,-0.02105205,-0.06882551,0.00469291, 0.01959254,0.49639516,0.00042993,-0.00370424,0.00245668,-0.00138585,-0 .00002206,-0.00016715,0.00192250,-0.00151538,-0.00349681,-0.00757637,- 0.01748463,-0.06094900,0.00136163,-0.00199202,-0.00550562,-0.00000194, 0.00258784,-0.00437799,0.00221170,-0.00206109,0.00276147,0.03659262,-0 .00114919,-0.02269583,-0.00253228,0.00127580,0.01503373,0.00010077,-0. 00012752,-0.00035247,0.00003555,-0.00348237,-0.00292057,0.00086225,0.0 0426613,0.00384950,-0.00133828,-0.00609557,-0.05664445,-0.02192870,0.0 5295531,0.44081107,0.00040769,0.00196646,-0.00328854,0.00519794,0.0011 6154,-0.00311410,-0.00996731,-0.03708284,-0.01004727,0.00277888,0.0008 0113,-0.00114702,0.00118535,-0.00150624,0.00275882,0.00017676,0.000665 02,-0.00119163,-0.00089056,-0.00009205,0.00106513,0.00289113,-0.000772 19,-0.00353305,0.00093084,0.00129235,-0.00661154,-0.00012019,0.0001551 8,0.00042457,-0.00004836,-0.00103456,-0.00061775,0.00029485,0.00120094 ,0.00115217,-0.02876356,0.01542090,-0.02234230,-0.07976843,0.01453973, -0.01674922,0.35284896,0.00039882,-0.00307142,-0.00065735,0.00190906,- 0.00494449,0.00660197,-0.00919555,-0.03120260,-0.01269982,0.01602374,- 0.03984640,0.02266386,0.00207072,0.00061836,0.00011443,0.00004612,0.00 019280,0.00003640,0.00019477,0.00034171,-0.00027381,0.00007896,-0.0004 0074,0.00105895,-0.00056870,0.00116172,0.00547817,0.00002039,-0.000024 15,-0.00006805,0.00004714,0.00000016,-0.00012742,-0.00023278,-0.000209 83,0.00017231,0.00353880,-0.00059988,-0.00042557,0.00800655,-0.0805604 0,-0.01382150,0.07005988,0.64018618,-0.00070809,-0.00019433,-0.0026756 1,-0.00389605,0.00138319,0.00327871,-0.01136868,-0.03031334,0.00010435 ,0.00183590,0.00273092,0.00050376,0.00079515,-0.00015664,0.00195599,-0 .00010041,-0.00009499,-0.00053874,0.00043499,-0.00046307,0.00055866,0. 00234252,-0.00104736,-0.00103068,0.00260819,0.00169877,-0.00238210,-0. 00007887,0.00010291,0.00028069,-0.00002544,-0.00020054,0.00004527,0.00 024003,0.00068500,0.00063023,-0.00671006,0.00389598,0.00030187,-0.0463 4565,0.01578273,-0.06401009,0.21661183,0.04747002,0.36333244,0.0001124 7,0.00069587,0.00035239,-0.01886059,0.00744919,-0.02923494,0.00109130, 0.00116446,-0.00696214,-0.00209730,-0.00269934,-0.00243460,-0.00037387 ,0.00030220,0.00073515,-0.00003947,0.00007164,-0.00007380,-0.00006326, 0.00004591,-0.00018300,-0.00042551,-0.00011363,-0.00002382,0.00016842, -0.00030203,-0.00151693,0.00000350,-0.00000454,-0.00001215,0.00012897, -0.00002609,-0.00011990,-0.00013823,0.00002939,0.00007471,-0.00068455, -0.00048415,0.00039207,-0.00326013,-0.00405135,-0.01898863,-0.15357082 ,-0.05026160,-0.10352227,0.35768270,-0.00007506,0.00089266,0.00045532, -0.01773440,0.01311767,-0.02163890,-0.00085659,-0.00509962,0.00052782, -0.00019530,-0.00071341,0.00059091,0.00114336,0.00021005,0.00219859,0. 00004778,-0.00001958,-0.00015500,0.00002945,-0.00031417,0.00017117,0.0 0001615,0.00029340,0.00013187,-0.00011768,-0.00070318,-0.00094019,0.00 000904,-0.00001224,-0.00003295,-0.00003199,-0.00001942,0.00002279,-0.0 0022056,0.00022703,0.00009446,0.00133176,-0.00102739,0.00162348,0.0097 7221,0.01221442,0.01096313,-0.08678386,-0.17368320,-0.09056270,0.00762 762,0.75850628,-0.00017775,-0.00033513,0.00079503,-0.02728034,0.007136 01,-0.02896190,-0.00423685,0.00362671,0.00033739,-0.00313338,-0.003583 61,-0.00265458,0.00009205,-0.00012007,0.00111644,-0.00003792,-0.000130 70,-0.00001158,0.00035248,-0.00021032,-0.00002740,-0.00006310,0.000275 05,0.00044213,-0.00010954,-0.00038473,0.00118797,0.00002999,-0.0000385 6,-0.00010574,0.00008583,0.00013373,0.00024177,-0.00018318,0.00009543, -0.00003828,0.00144759,-0.00119529,0.00008479,-0.01122432,0.00011119,- 0.02156197,-0.11170693,-0.05567694,-0.16805058,0.28557771,-0.00682760, 0.44457674,-0.00028488,-0.00043710,-0.00020807,-0.13776976,-0.07260093 ,-0.10748297,0.00284049,0.00165726,0.00352167,0.00234195,-0.00029800,0 .00189721,-0.00087380,0.00142770,-0.00162051,-0.00001070,-0.00015160,0 .00001500,0.00022763,-0.00021363,0.00006651,0.00013166,0.00005331,0.00 006531,-0.00006006,0.00009165,0.00126129,0.00000430,-0.00000605,-0.000 01606,-0.00003586,0.00010779,0.00022865,-0.00004446,0.00009564,0.00006 821,0.00066356,0.00100492,-0.00008132,-0.00235741,-0.00316349,0.000748 00,-0.02937053,-0.01281144,-0.03363918,-0.14107707,0.09133637,-0.10497 560,0.37302148,0.00085780,0.00075634,-0.00190955,-0.07012375,-0.135342 72,-0.07700085,-0.00150874,0.00004086,-0.00585345,0.00016964,-0.000674 38,0.00091192,0.00064389,-0.00010451,-0.00037748,0.00009050,0.00012681 ,-0.00066048,0.00013004,-0.00027641,0.00010665,0.00025187,-0.00011008, -0.00045160,0.00051999,0.00113380,-0.00323950,-0.00007722,0.00009950,0 .00027280,0.00005129,-0.00028622,-0.00037417,-0.00003753,0.00063294,0. 00046493,-0.00144906,-0.00211424,0.00133264,0.00701415,-0.00017199,-0. 00632679,0.01388622,0.05817471,0.02159251,0.04369117,-0.19028317,0.063 90249,-0.01245514,0.68197399,0.00043052,0.00083101,-0.00143892,-0.1082 8683,-0.07817976,-0.15888470,0.00136601,0.00031553,0.00223560,0.000705 79,-0.00044916,0.00135476,-0.00000007,0.00077574,-0.00075988,0.0000885 9,0.00009039,-0.00036050,0.00009500,-0.00032773,0.00030319,0.00062863, -0.00004835,-0.00046741,0.00035647,0.00062215,-0.00267467,-0.00005437, 0.00006955,0.00019123,-0.00014222,-0.00017025,-0.00012502,-0.00025878, 0.00057164,0.00036027,-0.00177574,0.00031616,-0.00105849,-0.00048810,- 0.00171281,0.00333386,-0.02915746,-0.02493993,-0.03392815,-0.10438351, 0.11528631,-0.18653710,0.27130169,-0.03109826,0.44876191,-0.00004149,- 0.00051435,-0.00038475,-0.00334030,-0.03594296,-0.00911321,0.00561420, 0.00292603,-0.00230730,0.00029375,0.00014071,-0.00090473,-0.00022536,- 0.00004982,0.00042992,-0.00001497,-0.00005557,0.00009647,-0.00002770,- 0.00001977,0.00000372,0.00017020,-0.00006460,-0.00012556,-0.00011116,0 .00042449,0.00047244,-0.00000871,0.00001144,0.00003110,0.00003205,0.00 003280,0.00012977,0.00002397,-0.00011344,-0.00013355,0.00024260,0.0010 0282,-0.00108542,-0.00375104,-0.00104866,0.00387288,-0.00384530,-0.009 48480,-0.00968492,0.01676843,0.01269106,0.00970836,-0.08327754,0.05177 414,-0.02524440,0.41688784,-0.00135221,-0.00029634,0.00431942,-0.01069 100,-0.02779655,-0.01125285,0.00170978,-0.00101346,0.00953939,0.001584 00,0.00042181,0.00337869,-0.00096343,0.00084846,-0.00183291,-0.0000775 1,-0.00030916,0.00079824,-0.00005047,0.00016355,-0.00020431,-0.0010370 1,0.00049629,0.00108574,-0.00075745,-0.00299679,0.00486447,0.00016128, -0.00020933,-0.00057068,-0.00004920,0.00046599,0.00051792,-0.00004758, -0.00072372,-0.00053284,0.00268744,0.00144904,0.00004934,-0.00676106,- 0.00362042,-0.00447515,-0.01345836,-0.04537972,-0.01770052,0.04346057, -0.03130692,0.04718691,-0.00818983,-0.31274472,-0.00273143,-0.02535704 ,0.62153378,0.00011616,-0.00010591,-0.00115485,-0.00829686,-0.03666136 ,-0.00218063,-0.00446410,0.00252504,0.00288751,-0.00034946,0.00030785, -0.00144170,-0.00009557,-0.00009792,0.00058638,-0.00000941,0.00010461, -0.00003149,-0.00003254,0.00006943,0.00003549,0.00045107,-0.00025883,- 0.00033368,0.00019897,0.00083937,-0.00116548,-0.00003926,0.00005085,0. 00013854,-0.00003622,-0.00008371,-0.00010016,0.00010390,0.00003524,0.0 0006818,-0.00048800,0.00020695,-0.00086557,-0.00026404,-0.00065722,0.0 0247626,-0.00704386,-0.01578351,-0.00778669,0.00909957,0.01614923,0.01 576270,-0.02392412,0.04754606,-0.08367152,0.30231600,-0.00665626,0.424 88055,0.00013914,-0.00029306,-0.00165470,0.00445804,0.00458279,-0.0019 0205,-0.03943121,0.00394013,-0.03756882,-0.00086600,-0.00005039,-0.000 91617,0.00045254,-0.00033470,0.00030819,-0.00004638,0.00012541,-0.0001 5282,0.00017398,0.00000376,0.00011669,0.00050497,0.00007149,-0.0004415 1,0.00018304,0.00112781,-0.00046632,-0.00005057,0.00006620,0.00017973, -0.00004833,-0.00009895,-0.00017939,0.00009822,0.00018146,0.00026805,- 0.00138304,-0.00064426,0.00048568,0.00291111,0.00122953,0.00023739,0.0 1363222,0.04308824,0.00221500,-0.02558338,0.00333702,-0.02853730,0.012 67653,-0.05759979,0.01026699,-0.16418988,-0.06784265,-0.13087438,0.342 67846,0.00191935,0.00006488,-0.00901288,0.00231950,-0.00055814,0.00238 287,-0.00492665,0.01832062,-0.01465567,-0.00011568,-0.00169134,-0.0049 1841,0.00091822,-0.00017182,0.00275179,0.00019024,0.00063161,-0.001412 30,-0.00021172,-0.00034893,0.00058018,0.00259882,-0.00115936,-0.002079 14,0.00129159,0.00607898,-0.00877868,-0.00031327,0.00040708,0.00110820 ,0.00011123,-0.00091716,-0.00082857,-0.00001407,0.00140017,0.00104434, -0.00500527,0.00008153,-0.00296144,0.00270142,-0.00072684,0.02023571,0 .00188464,-0.01433659,0.00084407,0.00647253,0.00406340,0.00581105,-0.0 1741685,-0.02511072,-0.02504740,-0.08664091,-0.12355559,-0.09499488,0. 00580721,0.28251253,0.00050913,-0.00010555,-0.00160778,-0.00231662,0.0 0353010,0.00305724,-0.03553194,0.00233803,-0.03433765,-0.00061964,0.00 012616,-0.00165034,0.00037047,-0.00040894,0.00061066,0.00001608,-0.000 02625,-0.00017525,0.00031632,-0.00017801,-0.00001076,0.00013596,0.0004 1159,-0.00057988,0.00026628,0.00117000,-0.00126033,-0.00005623,0.00007 303,0.00019821,0.00005644,-0.00006841,-0.00001979,-0.00000346,0.000038 88,0.00004799,-0.00178139,-0.00038846,-0.00000564,0.00129338,0.0020628 0,0.00404282,0.00361750,0.05546774,0.01372759,-0.03016102,0.00328043,- 0.03339692,0.00526519,-0.06426805,0.01677192,-0.12423147,-0.07597661,- 0.17694469,0.30101730,-0.00735133,0.38953141,-0.00069839,0.00014073,0. 00501576,0.00091529,-0.00136192,-0.00011907,-0.11424671,-0.06016008,-0 .07075359,-0.00115923,0.00359504,-0.00088235,-0.00053501,-0.00029885,- 0.00074035,0.00003802,-0.00049976,0.00026753,-0.00058684,0.00015765,-0 .00042124,-0.00165713,0.00025939,0.00101483,-0.00032675,-0.00301097,0. 00329251,0.00014572,-0.00019078,-0.00051770,0.00005145,0.00017292,0.00 061622,0.00002826,-0.00044644,-0.00067791,0.00421613,0.00242753,0.0013 8897,0.00067357,0.01513930,-0.00909261,-0.07167337,-0.03304635,-0.0122 0248,0.01236634,-0.01910141,0.01272468,-0.00729484,0.01780261,-0.00910 805,-0.02843601,-0.01149909,-0.02010071,-0.13457078,0.09137076,-0.1058 9213,0.34480740,-0.00118830,-0.00033836,0.00533028,-0.00119949,0.00078 728,-0.00271117,-0.07270403,-0.11744639,-0.05077254,0.00042834,0.00132 475,0.00314199,-0.00012015,-0.00041163,-0.00164432,-0.00016686,-0.0005 9834,0.00113892,0.00022328,0.00043856,-0.00088042,-0.00160890,0.000179 42,0.00082785,-0.00061479,-0.00337006,0.00534391,0.00017859,-0.0002329 0,-0.00063340,-0.00019029,0.00064752,0.00073222,0.00038987,-0.00125795 ,-0.00108212,0.00245055,0.00260185,0.00038377,-0.00450299,-0.01555027, 0.00282085,0.02766255,-0.31018896,0.04563611,-0.04889990,-0.02894533,- 0.05441311,0.01442507,-0.05036767,0.03096147,0.00677977,0.03877863,0.0 0926030,0.07378105,-0.14532257,0.09128706,-0.00411064,0.62196377,-0.00 108282,-0.00026993,0.00560021,-0.00193359,-0.00386108,-0.00138156,-0.0 6948763,-0.04884708,-0.09685899,-0.00188709,0.00375146,0.00095434,-0.0 0084422,-0.00033685,-0.00141071,-0.00012571,-0.00059782,0.00067760,0.0 0047940,-0.00024984,-0.00054111,-0.00140407,0.00007154,0.00159867,-0.0 0082273,-0.00347067,0.00532434,0.00017214,-0.00022428,-0.00061000,-0.0 0006441,0.00055666,0.00058062,0.00004943,-0.00059687,-0.00075726,0.004 79592,0.00238179,0.00076013,-0.00604817,0.01601228,-0.00872976,-0.0151 1218,-0.00481406,-0.07690117,0.01653216,-0.01760705,0.01965842,-0.0086 8953,0.02947239,-0.01271851,-0.02526570,-0.01985364,-0.03128679,-0.106 48783,0.11114181,-0.17078533,0.22931642,-0.06795453,0.38011708,-0.0004 1371,-0.00442976,-0.00157379,-0.00057687,0.00049160,0.00010205,0.00099 883,-0.00098919,-0.00043845,0.00337345,-0.00505496,-0.00307157,0.00117 715,-0.00030500,-0.00184422,-0.00001268,-0.00038968,0.00122318,-0.0002 8734,0.00062240,-0.00059311,-0.00620281,0.00000027,0.00327672,-0.01069 539,-0.00385032,0.02184916,0.00002023,-0.00003143,-0.00009047,-0.00003 278,0.00075401,0.00062342,0.00010743,-0.00115912,-0.00095785,-0.009692 51,0.00684515,0.02861523,-0.07514503,0.01911023,0.03848698,0.00362349, -0.01301975,-0.00442415,-0.00365114,0.00311434,-0.00395732,0.00295302, -0.00352601,0.00008408,0.00159629,0.00118192,-0.00015706,0.00031087,0. 00371260,0.00001602,-0.00278660,0.00253049,-0.00089622,0.19520587,-0.0 0816545,-0.02564225,0.02536161,-0.00034092,-0.00098552,-0.00115794,-0. 00159280,-0.00035572,0.00270198,0.00642073,-0.04521324,-0.03987680,0.0 0226462,0.00090106,-0.00174784,-0.00010143,-0.00046087,0.00124228,-0.0 0007901,0.00053578,-0.00095956,-0.00353633,0.00155847,0.00267486,-0.00 098415,0.01422543,0.00980580,0.00012165,-0.00015644,-0.00043038,-0.000 14837,0.00083464,0.00070330,-0.00002458,-0.00157468,-0.00077742,0.0063 2864,0.00423294,0.00296244,-0.00154176,-0.09977186,-0.03973189,-0.0013 9187,0.00742772,0.00437642,0.00389277,-0.00108006,0.00125457,-0.001725 05,0.00348353,0.00168409,-0.00209170,-0.00279854,0.00123334,0.00108788 ,-0.00001519,-0.00042074,0.00173133,-0.00213217,0.00235185,0.03452018, 0.67661312,-0.00105860,0.02105001,0.00165573,0.00175855,0.00105892,0.0 0189883,0.00027745,0.00113279,-0.00693492,0.00109897,-0.00780168,-0.00 352546,-0.00026605,-0.00047822,0.00187873,-0.00029996,-0.00066853,0.00 212265,-0.00040669,0.00136646,-0.00138595,-0.00015836,0.00157391,0.004 00830,0.02613414,0.01360534,-0.09222829,-0.00018634,0.00023207,0.00065 090,-0.00021045,0.00135606,0.00061672,0.00018146,-0.00282647,-0.002018 21,0.02027892,0.00100497,-0.02102720,0.05149997,-0.05985277,-0.1812503 9,-0.01434967,0.01782297,-0.03480231,-0.00365867,-0.00397993,0.0020855 4,0.00146082,-0.00446221,-0.00386604,0.00192147,0.00357454,-0.00019958 ,0.00086634,-0.00572651,-0.00036267,0.00283519,0.00573207,0.00531538,- 0.14949854,-0.04042350,0.60741768,-0.03852658,0.00825896,-0.00097080,0 .00054317,0.00005974,0.00052701,0.00061593,-0.00055663,-0.00102327,-0. 00188661,0.00150943,-0.00215830,-0.00039820,-0.00049403,-0.00019175,-0 .00003488,0.00008633,0.00005686,-0.00009113,0.00011210,-0.00005920,-0. 00031846,-0.00010697,-0.00000636,-0.07521389,0.02597394,0.04292631,-0. 00007502,0.00009306,0.00028364,0.00002914,-0.00004730,0.00001537,0.000 06584,-0.00002176,0.00001448,0.00023719,0.00001852,0.00016055,0.008586 84,-0.00892546,0.01375502,-0.00394652,0.00687602,0.00061759,-0.0020308 7,-0.00209982,0.00081725,0.00122270,-0.00171493,-0.00185994,0.00120480 ,0.00071368,0.00016076,0.00024336,0.00006372,-0.00043823,0.00018952,0. 00090150,0.00077626,-0.06858052,-0.03860931,0.06156131,0.16486028,-0.0 0014754,-0.11069533,0.01208699,-0.00000699,-0.00051901,-0.00021901,0.0 0147519,-0.00026894,0.00209918,-0.00144785,-0.00111660,0.00263639,-0.0 0001547,0.00030842,-0.00182151,-0.00000489,0.00000091,-0.00000199,-0.0 0003246,0.00002767,-0.00002130,0.00081186,0.00014709,-0.00015769,0.038 44236,-0.13464758,-0.13678170,-0.00001907,0.00001811,0.00008504,-0.000 01590,-0.00000686,-0.00007360,-0.00004507,-0.00010188,-0.00003846,0.00 153839,-0.00012317,-0.00278462,0.00688614,0.01192798,0.00039563,-0.001 21049,0.00348347,0.00004888,-0.00166461,-0.00112151,-0.00006114,0.0006 1144,-0.00046892,-0.00057943,0.00070103,-0.00109586,0.00049285,0.00141 483,0.00287615,0.00077828,-0.00310348,-0.00166937,-0.00215962,-0.04256 258,-0.18195884,0.11521474,0.02235692,0.45578270,-0.00061684,-0.020829 83,-0.03865036,-0.00089130,-0.00055313,-0.00103319,-0.00000821,0.00035 502,0.00228641,0.00033099,0.00246638,0.00332021,-0.00063743,-0.0004922 9,-0.00179274,0.00008648,0.00038848,-0.00107687,0.00023735,-0.00065040 ,0.00092699,0.00121312,-0.00084129,-0.00131920,0.04544443,-0.09279225, -0.22813883,0.00026464,-0.00030307,-0.00092008,0.00010746,-0.00075358, -0.00032481,0.00005753,0.00145889,0.00103638,-0.00690310,-0.00170305,0 .00187772,0.00464589,0.01418663,-0.03835058,0.00735694,-0.00929647,0.0 0001727,0.00197924,0.00245159,-0.00108813,-0.00159632,0.00239782,0.002 31921,-0.00108721,-0.00201717,0.00023716,-0.00075680,0.00283133,0.0000 5330,-0.00107965,-0.00271748,-0.00264860,0.06888783,0.12344001,-0.2444 9531,-0.15869172,-0.07050875,0.68120633,-0.04711658,0.00297728,0.04855 626,0.00067632,0.00115867,0.00097546,-0.00106322,-0.00070106,-0.001285 64,0.00151837,0.00102288,-0.00165258,0.00022132,-0.00048526,0.00159676 ,-0.00000687,0.00001284,0.00012169,-0.00006747,0.00013797,-0.00008512, -0.00006934,-0.00001409,0.00015566,0.01672831,0.00190868,-0.00268208,- 0.00006018,0.00003617,0.00009839,-0.00000743,0.00006531,0.00000222,0.0 0001452,-0.00016005,-0.00007455,0.00037150,0.00022587,-0.00038404,0.00 046684,-0.00099662,0.00158405,-0.00182898,0.00028010,-0.00103915,0.000 00127,0.00023246,0.00053304,0.00021505,-0.00148728,-0.00090980,-0.0000 7747,0.00299976,-0.00064939,-0.00092470,-0.00538438,-0.00109331,0.0024 7511,0.00306065,0.00297977,0.00103561,0.00295756,-0.00329644,0.0000765 8,-0.01219805,0.01146969,0.12677140,0.00502818,-0.05913923,-0.01853450 ,-0.00127776,-0.00187574,-0.00174218,0.00163069,0.00120525,0.00239984, 0.00085974,-0.00064522,0.00054787,0.00001183,0.00028034,-0.00030099,0. 00006361,0.00004098,-0.00044146,0.00016849,-0.00035233,0.00024826,0.00 033195,-0.00011921,-0.00046530,-0.01692600,-0.07579738,0.07147417,0.00 004448,-0.00003899,-0.00016128,0.00001982,-0.00021466,-0.00007963,-0.0 0008226,0.00055286,0.00037972,-0.00127986,-0.00038160,0.00086000,-0.00 270361,0.00296033,-0.00633431,0.00452067,-0.00176503,0.00211479,0.0003 0545,0.00010221,-0.00092331,-0.00043771,0.00250706,0.00184641,0.000069 88,-0.00474763,0.00112944,0.00128764,0.00911931,0.00158600,-0.00432659 ,-0.00543529,-0.00542386,-0.00133383,-0.01603386,0.00921014,0.00291393 ,-0.00904727,-0.00186840,0.01797158,0.70120219,0.04951685,-0.00929388, -0.22260605,-0.00257800,-0.00426904,-0.00366847,0.00410093,0.00276552, 0.00476071,0.00126053,-0.00414139,0.00308576,-0.00015921,0.00098973,-0 .00201160,0.00006415,-0.00002746,-0.00047773,0.00027627,-0.00047734,0. 00028933,0.00020187,-0.00006448,-0.00045956,-0.00223818,0.00115010,0.0 2178333,0.00014997,-0.00019440,-0.00053487,0.00001926,-0.00021350,-0.0 0001022,-0.00012906,0.00067107,0.00040667,-0.00112155,-0.00046551,0.00 142662,-0.00497409,0.00402620,-0.00768422,0.00765433,-0.00078689,0.005 59140,-0.00030411,-0.00100495,-0.00183425,-0.00038868,0.00482030,0.003 21185,0.00073393,-0.01068604,0.00278462,0.00354454,0.02087329,0.003847 50,-0.01004179,-0.01193616,-0.01182966,-0.00147045,-0.00998260,0.01299 266,0.01178604,0.04536637,-0.04144927,-0.10699439,-0.11070130,0.515750 89,0.00861420,0.00271405,0.01119906,-0.00014816,-0.00017608,-0.0001787 8,0.00017673,0.00009721,0.00025204,-0.00024642,-0.00109368,0.00034464, 0.00001390,0.00004926,-0.00056569,-0.00000132,-0.00005510,0.00008538,- 0.00001011,0.00003585,-0.00008063,-0.00009714,0.00008676,0.00011584,-0 .07532232,-0.02709571,0.03830953,0.00027779,0.00000699,0.00002344,-0.0 0001143,0.00008718,0.00003379,-0.00001766,-0.00009877,-0.00007357,0.00 050365,0.00009997,0.00013971,-0.00293155,0.00121699,0.00066257,0.00057 753,-0.00011988,-0.00035175,0.00018239,0.00007367,-0.00002309,-0.00014 782,0.00026280,0.00023209,0.00005946,-0.00050493,0.00019445,-0.0000830 3,0.00113433,0.00000658,-0.00036602,-0.00079295,-0.00049365,0.00558060 ,0.00133938,-0.00095584,-0.00317022,-0.00173363,0.02538402,-0.06754601 ,0.02546351,0.01436157,0.19743756,0.01718771,-0.01274711,-0.06399923,0 .00309067,0.00471674,0.00427962,-0.00407237,-0.00316753,-0.00527504,-0 .00085731,0.00524514,-0.00293208,0.00008032,-0.00128709,0.00185580,-0. 00012000,-0.00007260,0.00091686,-0.00036672,0.00076048,-0.00055755,-0. 00054898,0.00029029,0.00097540,-0.02322098,-0.20719031,0.10604397,-0.0 0024047,0.00032874,0.00092125,-0.00004910,0.00046932,0.00012679,0.0001 7433,-0.00118223,-0.00078242,0.00271534,0.00078472,-0.00242517,0.00640 899,-0.00536010,0.01221125,-0.01036575,0.00378544,-0.00602441,-0.00046 613,0.00019701,0.00228553,0.00092651,-0.00605873,-0.00435022,-0.000315 61,0.01196464,-0.00293581,-0.00335638,-0.02292512,-0.00400488,0.010474 24,0.01327405,0.01300797,0.00696099,0.01720190,-0.03490659,-0.01863577 ,-0.01821788,0.05904775,0.01110964,-0.26820602,-0.02682958,-0.01655749 ,0.61724712,0.00913718,-0.00642799,-0.02593408,-0.00009590,-0.00004654 ,-0.00010643,-0.00004555,0.00004356,0.00028163,0.00066370,0.00086397,- 0.00072288,0.00005806,-0.00005245,0.00018238,0.00000471,0.00001470,-0. 00002360,0.00000866,-0.00001197,0.00005021,-0.00002181,-0.00004965,0.0 0002541,0.03844665,0.12021659,-0.22552325,0.00007375,-0.00000085,-0.00 000247,0.00000201,-0.00001913,0.00000133,-0.00000681,0.00004766,0.0000 5682,-0.00028668,0.00007926,0.00029168,-0.00127541,0.00081947,-0.00269 948,0.00089619,-0.00098873,0.00004659,0.00036821,0.00028209,-0.0001113 4,-0.00028369,0.00036214,0.00038428,-0.00013913,-0.00026047,0.00006449 ,-0.00024860,0.00043967,-0.00005114,-0.00004332,-0.00037758,-0.0003853 2,-0.00026231,-0.00904834,0.00657611,0.02589556,0.00626691,-0.09350677 ,0.01553570,-0.08104842,-0.11670704,-0.13751988,0.01319655,0.68940768, 0.00505876,0.00044204,-0.00005569,-0.00006548,-0.00011170,-0.00009420, 0.00010683,0.00006770,0.00016572,-0.00025855,0.00006704,0.00015998,0.0 0002354,0.00002396,-0.00009787,-0.00000502,-0.00001698,0.00003615,-0.0 0000567,0.00001482,-0.00001781,-0.00009495,0.00002550,0.00007111,-0.00 405085,-0.00123258,0.01145542,0.00031120,-0.00012125,-0.00033078,-0.00 000376,0.00002124,0.00002165,-0.00000435,-0.00004732,-0.00003185,0.000 09570,0.00010678,0.00016086,-0.00083520,0.00003004,-0.00026295,0.00014 876,-0.00011924,-0.00010133,0.00004291,0.00000428,-0.00008563,-0.00006 343,0.00019254,0.00012286,-0.00002272,-0.00031975,0.00005280,0.0000818 5,0.00049255,0.00012418,-0.00022494,-0.00030175,-0.00028788,0.00091816 ,-0.00018919,0.00081797,0.00663407,-0.00138471,-0.00016003,0.00245233, 0.00390783,0.00419012,-0.07466878,0.01407738,0.03846367,0.18844565,-0. 00028650,-0.00422454,0.00129352,0.00002960,0.00009813,0.00005887,-0.00 014068,-0.00004883,-0.00012601,0.00002779,0.00014675,-0.00049191,0.000 05223,-0.00000237,0.00008013,0.00000668,0.00000735,-0.00003609,0.00000 438,-0.00002140,0.00001228,0.00003958,-0.00001496,-0.00004927,-0.00597 675,0.01383012,0.02136320,-0.00012850,0.00082650,0.00029470,0.00000150 ,-0.00001632,-0.00001579,-0.00000305,0.00003940,0.00002766,-0.00011654 ,-0.00002573,0.00003234,-0.00012461,-0.00020881,0.00004128,-0.00000846 ,-0.00020696,-0.00019510,0.00007921,0.00012057,0.00002478,-0.00002023, -0.00005123,-0.00000714,-0.00006307,0.00025502,-0.00009087,-0.00012769 ,-0.00052755,-0.00011685,0.00029431,0.00027528,0.00029019,-0.00031091, 0.00061343,0.00141948,-0.00087011,-0.00102967,0.00494199,0.00890241,-0 .01114908,-0.03216505,0.01498479,-0.11936693,-0.04646076,-0.03539718,0 .69045989,0.00015270,-0.00049384,0.00497559,0.00019072,0.00038470,0.00 029697,-0.00041865,-0.00022889,-0.00048213,-0.00034776,-0.00023634,0.0 0025221,-0.00004758,-0.00001516,-0.00017568,0.00000308,0.00001225,-0.0 0003752,-0.00000985,-0.00001406,0.00001036,0.00012548,-0.00001586,-0.0 0008952,0.01181608,0.00190856,-0.04710595,-0.00035910,0.00032616,0.001 56548,0.00000359,-0.00002109,-0.00003328,0.00000914,0.00003459,0.00000 853,-0.00013420,-0.00011513,-0.00017738,0.00032780,0.00072088,0.000611 30,-0.00047312,-0.00035374,-0.00075457,0.00009085,0.00024395,0.0001406 0,-0.00001037,-0.00037296,-0.00022784,-0.00012679,0.00098079,-0.000306 53,-0.00035696,-0.00199233,-0.00036991,0.00099962,0.00109882,0.0011570 3,0.00095437,-0.00011493,-0.00274658,-0.00009470,0.00675707,0.00637272 ,0.00382414,-0.01330347,-0.00865976,0.03811979,-0.04243875,-0.20634943 ,-0.11685362,-0.03162524,0.64260153,-0.00015513,-0.00021725,0.00005228 ,0.00005862,0.00009882,0.00008443,-0.00009008,-0.00006030,-0.00010757, -0.00002146,0.00003686,-0.00003136,-0.00000437,-0.00002369,0.00000386, -0.00000177,0.00000024,0.00001334,-0.00000590,0.00001125,-0.00000743,- 0.00001023,0.00000193,0.00001004,0.00177726,0.00110657,0.00013463,-0.0 0150645,0.00000865,0.00046010,-0.00000034,0.00000595,0.00000091,0.0000 0384,-0.00001536,-0.00001147,0.00001906,0.00000741,-0.00001397,-0.0000 2415,-0.00003881,0.00013605,-0.00015862,0.00000352,-0.00015968,0.00000 587,0.00002861,0.00004502,0.00000588,-0.00011295,-0.00007501,-0.000016 38,0.00024722,-0.00006681,-0.00007795,-0.00048060,-0.00008407,0.000219 62,0.00027098,0.00026670,0.00001677,0.00022117,-0.00032242,0.00001916, 0.00010494,0.00134258,0.00015863,-0.00050054,0.00015113,0.00052978,-0. 00488053,0.00961126,-0.07099958,-0.00496806,0.02884354,0.17044254,0.00 005350,-0.00082870,-0.00004695,-0.00015950,-0.00022788,-0.00021454,0.0 0019085,0.00016027,0.00021077,0.00006379,-0.00021836,0.00000601,0.0000 1256,0.00007125,0.00000345,0.00001190,0.00000710,-0.00007483,0.0000220 9,-0.00005557,0.00003634,0.00007731,-0.00001928,-0.00008332,0.00163564 ,-0.00137056,-0.00570007,-0.00000451,0.00085816,-0.00075282,0.00000346 ,-0.00003502,-0.00001976,-0.00001417,0.00008768,0.00005924,-0.00017734 ,-0.00005925,0.00007339,-0.00024031,0.00036239,-0.00039903,0.00048343, -0.00017975,0.00022300,0.00000199,0.00001145,-0.00011045,-0.00002547,0 .00028255,0.00020501,0.00001340,-0.00054848,0.00011997,0.00016211,0.00 105345,0.00018245,-0.00048394,-0.00061353,-0.00056966,0.00004716,-0.00 084451,0.00019227,0.00030515,0.00163713,-0.00058493,0.00072152,-0.0009 5578,-0.00249764,-0.00083426,0.01681472,-0.00112776,-0.01879140,-0.216 98288,0.12918111,-0.05707468,0.74634916,-0.00000004,0.00119613,0.00006 108,-0.00021326,-0.00036305,-0.00030803,0.00035104,0.00023243,0.000402 22,0.00013024,-0.00013394,0.00009573,0.00001233,0.00006183,-0.00000413 ,0.00000499,-0.00000316,-0.00002827,0.00001864,-0.00002974,0.00001982, -0.00001587,-0.00000474,-0.00000802,-0.00061373,-0.00390540,0.00372280 ,0.00044959,-0.00081370,-0.00295857,0.00000064,-0.00001227,0.00000586, -0.00001292,0.00003907,0.00003073,-0.00005305,0.00001709,0.00015455,-0 .00042463,0.00008287,-0.00067315,0.00060189,-0.00000045,0.00050744,-0. 00003623,-0.00010835,-0.00015821,-0.00002746,0.00040683,0.00027267,0.0 0006855,-0.00091144,0.00024299,0.00029788,0.00178314,0.00032668,-0.000 85352,-0.00100730,-0.00100264,-0.00028685,-0.00084219,0.00145729,0.001 64606,-0.00049413,-0.00504754,-0.00004146,0.00181377,-0.00045992,0.008 09069,0.01613455,-0.03514407,0.03392924,0.07400600,-0.22904226,-0.1316 0021,0.01159242,0.66570962,0.00012944,0.00011674,0.00002330,-0.0000252 1,-0.00004665,-0.00003790,0.00004454,0.00002728,0.00004851,0.00000994, -0.00000845,0.00001315,-0.00000268,0.00000894,-0.00000369,0.00000098,0 .00000153,-0.00000900,0.00000362,-0.00000666,0.00000565,0.00000905,-0. 00000402,-0.00000974,0.00025145,-0.00001787,0.00109261,0.00166483,-0.0 0095183,-0.00065999,0.00000060,-0.00000515,-0.00000145,-0.00000093,0.0 0001150,0.00000800,-0.00002191,-0.00001306,0.00000250,0.00009084,-0.00 002298,-0.00006220,0.00006890,0.00002293,0.00010034,-0.00001145,-0.000 02285,-0.00001701,0.00000259,0.00004595,0.00002809,0.00001317,-0.00011 503,0.00003374,0.00003830,0.00023292,0.00003816,-0.00010691,-0.0001274 1,-0.00012839,-0.00023656,-0.00006834,0.00020090,-0.00046083,-0.000176 66,-0.00073085,-0.00008677,0.00010783,-0.00012485,0.00646489,-0.000408 84,0.00016270,0.00363269,-0.01429147,0.01491640,-0.08006342,0.03368893 ,0.06733033,0.17006307,-0.00005115,-0.00005729,0.00004804,0.00006589,0 .00011999,0.00009761,-0.00012214,-0.00007151,-0.00014035,-0.00002830,0 .00003789,-0.00007291,-0.00000108,-0.00001609,0.00002329,-0.00000004,0 .00000311,0.00000037,-0.00000435,0.00000439,-0.00000258,0.00001576,-0. 00000130,-0.00000868,0.00035814,0.00066085,-0.00107770,-0.00260204,0.0 0254285,0.01015840,0.00000031,-0.00000042,-0.00000526,0.00000292,-0.00 000300,-0.00000268,-0.00000790,-0.00001329,-0.00004760,0.00012384,-0.0 0001076,0.00021264,-0.00017391,-0.00003577,-0.00017330,0.00001978,0.00 005030,0.00004918,0.00000606,-0.00012715,-0.00008085,-0.00002922,0.000 30311,-0.00008433,-0.00010443,-0.00059513,-0.00011229,0.00029070,0.000 33375,0.00033797,0.00007990,0.00024354,-0.00039741,-0.00059042,0.00036 619,0.00158357,0.00004275,-0.00103422,0.00008346,-0.00078355,-0.002295 00,0.00640825,-0.00285907,0.05818518,-0.00612335,0.01756249,-0.1540940 0,-0.03900427,-0.03753646,0.69893234,0.00002421,-0.00055559,-0.0001457 1,0.00011656,0.00018742,0.00016462,-0.00017139,-0.00012278,-0.00021010 ,-0.00006212,0.00011091,-0.00008526,-0.00000005,-0.00003860,0.00002408 ,-0.00000365,0.00000020,0.00002391,-0.00001184,0.00002200,-0.00001462, -0.00000302,0.00000517,0.00001841,0.00132682,-0.00000615,-0.00462333,- 0.00009354,0.00350633,0.00058740,-0.00000094,0.00001098,0.00000013,0.0 0000696,-0.00003131,-0.00002211,0.00005815,0.00000802,-0.00009230,0.00 027232,-0.00007662,0.00041237,-0.00035840,0.00007377,-0.00024154,-0.00 000213,0.00003170,0.00008563,0.00002713,-0.00022712,-0.00015860,-0.000 02331,0.00047334,-0.00012022,-0.00014280,-0.00091356,-0.00016519,0.000 42754,0.00052374,0.00051857,0.00019877,0.00041594,-0.00113310,-0.00084 331,0.00060878,0.00217371,-0.00011459,-0.00004290,0.00085122,0.0001392 8,0.00474416,0.00424516,0.01117123,0.03948595,-0.05290056,0.07281216,- 0.10419153,-0.32147665,-0.13850184,-0.04614021,0.71381077,0.00001831,- 0.00004761,0.00019997,0.00006463,0.00010151,0.00009022,-0.00009248,-0. 00006769,-0.00010360,-0.00004783,0.00005118,0.00000827,-0.00000578,-0. 00002322,-0.00001079,-0.00000331,-0.00000080,0.00001882,-0.00000742,0. 00001530,-0.00000946,-0.00001153,0.00000376,0.00001683,-0.00013996,0.0 0035878,-0.00055737,0.01486371,0.00384648,0.01020575,-0.00000069,0.000 00822,0.00000276,0.00000507,-0.00002273,-0.00001656,0.00003816,0.00000 825,-0.00003767,0.00011385,-0.00004155,0.00015937,-0.00018463,0.000026 11,-0.00012769,0.00000527,0.00001640,0.00004557,0.00000746,-0.00011749 ,-0.00008174,-0.00001441,0.00024939,-0.00006227,-0.00007832,-0.0004867 2,-0.00008650,0.00022781,0.00027811,0.00026973,0.00006643,0.00019209,- 0.00032639,-0.00012899,0.00009566,0.00052267,-0.00010246,-0.00005020,0 .00010640,-0.00061770,-0.00027339,0.00050817,-0.00642345,-0.00135456,- 0.00290137,0.00449149,0.00933607,0.00632652,-0.06705907,0.03321316,0.0 1238755,0.17213606,-0.00007656,0.00023095,0.00050673,-0.00017450,-0.00 027259,-0.00024298,0.00024441,0.00018077,0.00028464,0.00006934,-0.0002 0695,0.00010102,0.00000433,0.00006449,-0.00003587,0.00000791,0.0000023 7,-0.00005204,0.00002000,-0.00004270,0.00002795,0.00003484,-0.00001264 ,-0.00005065,-0.00076895,-0.00022458,0.00266831,0.00385820,0.01629214, -0.01517111,0.00000223,-0.00002424,-0.00000781,-0.00001183,0.00006400, 0.00004350,-0.00012111,-0.00003374,0.00011000,-0.00030921,0.00021641,- 0.00050760,0.00052252,-0.00011706,0.00033225,-0.00000462,-0.00003479,- 0.00012400,-0.00003084,0.00032570,0.00022700,0.00003282,-0.00067555,0. 00016546,0.00020709,0.00130579,0.00023353,-0.00060847,-0.00074920,-0.0 0072816,-0.00020396,-0.00060320,0.00111364,0.00070679,0.00009707,-0.00 209589,0.00024491,-0.00056893,-0.00130473,0.00027803,-0.00034619,-0.00 091625,-0.00151441,-0.05646617,0.02288705,0.02093710,-0.00806566,-0.07 939130,0.02055527,-0.32374854,0.00786222,-0.04398026,0.66870176,0.0002 6933,0.00006906,-0.00094364,-0.00019865,-0.00031355,-0.00027784,0.0002 8662,0.00021076,0.00031678,0.00015185,-0.00011827,-0.00006900,0.000021 70,0.00006843,0.00006090,0.00001033,0.00000222,-0.00005718,0.00002249, -0.00004612,0.00002801,0.00003211,-0.00001060,-0.00004857,-0.00008526, -0.00144643,0.00093330,0.01018812,-0.01509343,-0.01843093,0.00000186,- 0.00002470,-0.00000792,-0.00001624,0.00006783,0.00005044,-0.00011268,- 0.00001640,0.00011717,-0.00035516,0.00007543,-0.00046470,0.00055361,-0 .00006220,0.00038951,-0.00001992,-0.00005485,-0.00014013,-0.00002091,0 .00036240,0.00025111,0.00004480,-0.00076890,0.00018937,0.00024480,0.00 149681,0.00027176,-0.00070500,-0.00085536,-0.00082922,-0.00013152,-0.0 0056219,0.00092805,0.00033231,-0.00042675,-0.00126039,-0.00008869,0.00 047416,-0.00004804,0.00036365,0.00102017,-0.00225644,-0.00274340,0.022 67134,-0.00353822,0.00237021,-0.03289976,0.00907517,0.01687562,-0.0441 1344,-0.11468440,-0.12635724,-0.00520505,0.65174768,-0.00040091,0.0000 4397,-0.00054379,0.00000699,0.00000731,0.00000837,-0.00000215,-0.00000 529,-0.00000724,0.00003867,0.00003968,-0.00003977,0.00000043,-0.000007 26,0.00002929,-0.00000029,-0.00000008,0.00000391,-0.00000078,0.0000032 9,-0.00000216,-0.00000366,0.00000083,0.00000567,-0.00043892,-0.0003405 3,-0.00026754,0.00170000,0.00021081,-0.00118897,-0.00000024,0.00000211 ,0.00000109,0.00000033,-0.00000457,-0.00000187,0.00001540,0.00000242,- 0.00001102,0.00003611,-0.00005798,0.00003821,-0.00002388,0.00004327,0. 00001216,-0.00000621,-0.00000990,0.00000847,0.00000655,-0.00001664,-0. 00001295,0.00000587,0.00001975,0.00000006,-0.00000463,-0.00002452,-0.0 0000794,0.00000880,0.00001480,0.00001399,-0.00008333,0.00006417,-0.000 10676,0.00021442,-0.00021530,0.00024074,-0.00002806,0.00050065,0.00070 520,0.00654973,0.00039138,-0.00017203,0.00392989,0.02060241,0.00177096 ,-0.00888061,-0.00250403,0.01265916,0.01244436,-0.01031522,-0.01039717 ,-0.06756919,-0.00638674,0.02825901,0.17068659,-0.00007845,-0.00013157 ,-0.00006564,0.00004089,0.00005836,0.00005499,-0.00004647,-0.00004005, -0.00005465,-0.00000396,0.00009738,-0.00007254,0.00000735,-0.00001945, 0.00001833,-0.00000263,-0.00000160,0.00001826,-0.00000560,0.00001385,- 0.00000905,-0.00001812,0.00000443,0.00002150,-0.00045567,0.00085422,0. 00106592,0.00185240,-0.00510914,-0.00526093,-0.00000095,0.00000871,0.0 0000432,0.00000299,-0.00002167,-0.00001379,0.00004410,0.00001863,-0.00 002172,0.00006930,-0.00010397,0.00010456,-0.00012843,0.00006051,-0.000 05720,-0.00000524,-0.00000421,0.00002843,0.00001041,-0.00007549,-0.000 05514,-0.00000199,0.00014324,-0.00003095,-0.00003992,-0.00027044,-0.00 004784,0.00011953,0.00015681,0.00014688,0.00000762,0.00017403,-0.00018 039,0.00004211,0.00004440,-0.00010419,0.00037693,0.00004517,-0.0013117 2,0.00072071,-0.00662570,0.00131660,0.00953750,-0.00620032,-0.03445400 ,-0.00314023,-0.00194850,0.01116640,0.00025671,-0.04167225,0.01647074, -0.01912263,-0.21559819,0.13078151,-0.05662703,0.75108177,-0.00048705, -0.00012095,0.00153677,-0.00004175,-0.00004936,-0.00005239,0.00002911, 0.00003634,0.00004285,-0.00004135,-0.00018440,0.00014859,-0.00001237,0 .00002716,-0.00007840,0.00000344,0.00000402,-0.00003017,0.00000756,-0. 00002203,0.00001611,0.00004078,-0.00001124,-0.00004304,-0.00028170,0.0 0056352,-0.00026235,-0.00176703,0.00138725,0.00807452,0.00000198,-0.00 001584,-0.00000980,-0.00000213,0.00003685,0.00002090,-0.00008853,-0.00 004637,0.00001967,-0.00004907,0.00027126,-0.00016885,0.00016714,-0.000 13484,0.00003086,0.00001953,0.00003056,-0.00002772,-0.00001934,0.00007 719,0.00006040,-0.00000894,-0.00012074,0.00002062,0.00002297,0.0002207 3,0.00003146,-0.00008670,-0.00013436,-0.00011890,-0.00006965,-0.000280 07,0.00028758,0.00032223,0.00102715,-0.00032539,0.00054212,-0.00189732 ,-0.00174145,-0.00007202,0.00288946,0.00635774,0.00535829,-0.08000209, 0.01117260,0.01296476,0.00874585,-0.06152957,-0.01413973,0.05971345,0. 04575992,0.03273997,0.07885717,-0.22064461,-0.13141211,0.01724237,0.66 123120,-0.00027845,0.00035348,0.00060281,0.00003361,0.00005303,0.00004 677,-0.00005146,-0.00003815,-0.00005526,-0.00005508,-0.00001048,0.0000 7258,-0.00001091,-0.00001010,-0.00002807,-0.00000143,0.00000087,0.0000 0422,-0.00000244,0.00000445,-0.00000150,0.00000600,0.00000036,-0.00000 046,0.00045099,0.00138213,0.00026104,-0.00149229,0.00029960,0.00027668 ,0.00000001,0.00000052,-0.00000078,0.00000308,-0.00000545,-0.00000603, -0.00000169,-0.00000789,-0.00003159,0.00017304,0.00002398,0.00007760,- 0.00009664,-0.00001660,-0.00005578,0.00000411,0.00001172,0.00001925,0. 00000245,-0.00005846,-0.00004111,-0.00001060,0.00012910,-0.00003466,-0 .00003899,-0.00026196,-0.00004506,0.00012662,0.00015182,0.00014656,-0. 00000610,0.00003762,-0.00015807,-0.00031409,0.00043201,-0.00018381,0.0 0139723,-0.00077003,0.00107393,0.00251534,0.01018844,0.00510816,-0.073 12599,0.01897173,0.01804349,0.01114822,-0.00026763,-0.01424832,-0.0087 5680,0.01054949,0.00747501,0.00427276,-0.01373384,0.01529693,-0.080813 09,0.03429702,0.06799107,0.17423071,0.00039298,-0.00004731,-0.00179949 ,0.00004341,0.00003517,0.00004912,-0.00000593,-0.00003562,-0.00001847, 0.00002861,0.00018737,-0.00007272,0.00000966,-0.00003705,0.00006040,-0 .00000649,-0.00000785,0.00004903,-0.00001081,0.00003381,-0.00002372,-0 .00006930,0.00001546,0.00006963,-0.00029807,-0.00324498,0.00281615,0.0 0031642,0.00004822,-0.00174153,-0.00000312,0.00002492,0.00001819,0.000 00407,-0.00005764,-0.00003480,0.00014185,0.00007180,-0.00001186,0.0000 6910,-0.00035610,0.00016618,-0.00019556,0.00021273,0.00002862,-0.00003 532,-0.00006852,0.00002757,0.00002523,-0.00007607,-0.00006745,0.000026 09,0.00008030,0.00000015,-0.00000149,-0.00013272,-0.00001281,0.0000405 7,0.00009473,0.00006511,-0.00001707,0.00043382,-0.00009949,-0.00025697 ,-0.00214602,0.00039836,-0.00081613,0.00463252,0.00348318,0.00656991,- 0.01265373,-0.02126231,0.03281658,-0.31761753,-0.04804854,-0.00986842, -0.03942839,0.05638003,0.01016454,-0.03780329,-0.03018118,-0.00259757, 0.05576010,-0.00652882,0.01845257,-0.15696712,-0.04161384,-0.03781439, 0.69322433,0.00040129,-0.00118943,-0.00234323,-0.00013865,-0.00022157, -0.00019529,0.00020910,0.00015539,0.00022104,0.00016697,0.00008816,-0. 00030392,0.00005095,0.00003931,0.00015237,0.00000848,0.00000227,-0.000 03931,0.00001573,-0.00003040,0.00001786,0.00001563,-0.00000695,-0.0000 2571,0.00066243,-0.00353429,-0.00013608,0.00031467,-0.00176285,-0.0020 3982,0.00000074,-0.00001625,-0.00000555,-0.00001402,0.00004463,0.00003 807,-0.00006800,0.00001348,0.00008494,-0.00023370,-0.00014801,-0.00027 324,0.00036028,0.00001287,0.00029692,-0.00002457,-0.00004899,-0.000100 11,-0.00000302,0.00024852,0.00017072,0.00003559,-0.00053926,0.00013499 ,0.00017904,0.00106214,0.00019177,-0.00050938,-0.00060547,-0.00058857, -0.00013966,-0.00020616,0.00074858,-0.00002543,-0.00139422,-0.00030251 ,0.00137023,0.00201214,-0.00352985,0.00660621,-0.03665955,-0.01067378, 0.01307380,0.00844062,-0.12206873,-0.01091833,0.01761719,0.04550734,0. 00765034,-0.03193336,-0.02588666,0.01152618,0.03907373,-0.05359429,0.0 7334777,-0.10612977,-0.32306620,-0.14093773,-0.03797346,0.72390448,-0. 00001600,-0.00000055,-0.00012636,-0.00006029,-0.00009328,-0.00008361,0 .00008358,0.00006210,0.00009419,0.00004147,-0.00005220,-0.00000655,0.0 0000644,0.00002185,0.00000874,0.00000307,0.00000046,-0.00001740,0.0000 0654,-0.00001405,0.00000823,0.00000918,-0.00000314,-0.00001511,0.00013 095,-0.00024581,0.00041026,-0.11606562,0.10244183,0.27384100,0.0000005 5,-0.00000730,-0.00000217,-0.00000491,0.00002048,0.00001513,-0.0000336 9,-0.00000483,0.00003825,-0.00012680,0.00004679,-0.00015058,0.00016983 ,-0.00003077,0.00010992,-0.00000431,-0.00001284,-0.00004277,-0.0000069 8,0.00010877,0.00007679,0.00001223,-0.00022806,0.00005589,0.00007266,0 .00044294,0.00008062,-0.00020854,-0.00025295,-0.00024564,-0.00000950,- 0.00017710,0.00029292,0.00010395,-0.00002362,-0.00045378,0.00013199,-0 .00000360,-0.00018506,-0.00125848,0.00019211,-0.00054157,-0.00127681,0 .00019198,0.00049545,0.00786697,0.00146634,-0.00031147,-0.00179899,0.0 0747687,0.00766167,-0.07434754,0.01976693,0.05326351,-0.00190209,-0.00 032042,0.01096202,0.00780287,-0.00152229,0.00082663,0.18712137,-0.0000 7444,0.00009103,0.00024979,0.00007184,0.00011234,0.00010017,-0.0001011 5,-0.00007459,-0.00011158,-0.00004818,0.00005161,0.00001602,-0.0000071 9,-0.00002505,-0.00001603,-0.00000399,-0.00000100,0.00002231,-0.000008 24,0.00001756,-0.00001059,-0.00001381,0.00000441,0.00001990,0.00001968 ,0.00041630,-0.00022139,0.10245086,-0.17579917,-0.36824707,-0.00000072 ,0.00000966,0.00000319,0.00000594,-0.00002600,-0.00001922,0.00004364,0 .00000828,-0.00004154,0.00012235,-0.00004366,0.00016493,-0.00020040,0. 00002632,-0.00013683,0.00000680,0.00001794,0.00005035,0.00000714,-0.00 013007,-0.00009078,-0.00001574,0.00027432,-0.00006717,-0.00008689,-0.0 0053351,-0.00009569,0.00024989,0.00030456,0.00029363,0.00004517,0.0002 0492,-0.00030513,-0.00010996,0.00005753,0.00036832,-0.00002607,-0.0000 9018,0.00020110,-0.00016318,-0.00024105,0.00023399,0.00015825,-0.00332 873,0.00003010,0.00102388,-0.00683414,0.00097776,0.01069518,-0.0133411 3,-0.03854919,0.01975914,-0.10999370,-0.06262814,-0.00361919,0.0169190 9,0.00923466,-0.00099561,-0.00020995,0.00690839,-0.12850874,0.29114384 ,-0.00014637,-0.00000452,0.00045372,0.00020602,0.00032260,0.00028736,- 0.00029115,-0.00021436,-0.00032346,-0.00013177,0.00015652,0.00002609,- 0.00001861,-0.00007241,-0.00003402,-0.00001111,-0.00000275,0.00006323, -0.00002362,0.00005011,-0.00003047,-0.00003921,0.00001282,0.00005692,0 .00025458,0.00093962,-0.00112546,0.27385247,-0.36825733,-1.02273799,-0 .00000211,0.00002755,0.00000900,0.00001659,-0.00007420,-0.00005433,0.0 0012618,0.00002548,-0.00012072,0.00035161,-0.00013794,0.00049049,-0.00 057865,0.00008072,-0.00039376,0.00001830,0.00005120,0.00014469,0.00002 223,-0.00037446,-0.00026088,-0.00004485,0.00078937,-0.00019341,-0.0002 4957,-0.00153424,-0.00027573,0.00071907,0.00087660,0.00084708,0.000148 51,0.00059339,-0.00093983,-0.00044127,0.00002452,0.00145856,-0.0000752 4,0.00001155,0.00061226,-0.00045714,-0.00102286,0.00069825,0.00044738, 0.00002191,-0.00319137,-0.00018435,-0.00089343,0.00890509,0.00654401,- 0.02534563,-0.01709081,0.05324884,-0.06259341,-0.25407973,0.01208102,- 0.00400513,-0.04677494,0.00073815,0.00878315,0.00208576,-0.34395787,0. 45183709,1.33004380,0.00000884,-0.00000941,0.00000174,-0.00000534,0.00 000421,-0.00000363,-0.00002715,-0.00001727,-0.00003210,0.00002531,-0.0 0006636,-0.00004155,-0.00000252,-0.00001079,-0.00000834,-0.00231759,0. 00051160,-0.00249939,-0.00532817,-0.00327163,0.00340807,0.00623967,0.0 0074609,0.00196466,-0.00001822,0.00000675,0.00000175,0.,-0.00000007,-0 .00000024,-0.04478360,-0.02288196,0.05499264,0.00558796,0.00087567,0.0 0125022,0.00191490,-0.00036860,0.00085103,0.00024282,0.00001999,-0.000 53691,-0.00007598,-0.00005576,0.00001131,-0.00002564,0.00002470,0.0000 0979,0.00002538,-0.00002587,0.00000371,0.00000693,0.00003756,-0.000012 32,-0.00000961,-0.00005891,-0.00001205,0.00004226,0.00005513,0.0000614 2,0.00005704,0.00006972,0.00003401,0.00000460,-0.00000078,-0.00004233, -0.00000231,-0.00000577,-0.00000012,0.00000452,0.00000681,-0.00000175, 0.00000320,-0.00000096,-0.00000191,-0.00000005,-0.00000090,0.00000070, -0.00000024,-0.00000045,-0.00000014,0.00000008,-0.00000023,-0.00000011 ,-0.00000004,0.00000023,-0.00000065,-0.00000025,0.00000110,0.00000008, 0.00000001,0.00000008,0.00000023,0.03795986,-0.00000034,-0.00000556,0. 00000015,0.00000513,0.00000647,0.00000729,0.00000808,-0.00001266,-0.00 000867,-0.00004532,0.00003799,0.00004248,-0.00000156,0.00001632,0.0000 1119,-0.00598027,-0.01007622,0.02723249,0.00321024,0.01180063,-0.01663 761,0.00162598,-0.00069776,-0.00550591,-0.00000472,0.00000204,-0.00000 395,0.00000007,-0.00000013,-0.00000030,-0.02330242,-0.11175790,0.11470 268,0.00050084,-0.00698639,0.00017978,-0.00003950,0.00123058,-0.000380 48,-0.00005609,-0.00007586,-0.00011062,-0.00000095,0.00000358,0.000005 74,-0.00000437,-0.00000783,-0.00000284,0.00000657,-0.00001423,-0.00000 499,0.00000510,0.00001904,-0.00000005,-0.00000497,-0.00002702,-0.00000 471,0.00000361,0.00002934,0.00000964,0.00003016,0.00002705,0.00001476, 0.00000442,-0.00000330,-0.00000251,0.00000170,-0.00000403,-0.00000333, -0.00000003,0.00000656,0.00000169,0.00000081,-0.00000074,-0.00000218,0 .00000001,-0.00000100,0.00000047,-0.00000003,-0.00000030,-0.00000002,0 .00000012,-0.00000039,-0.00000031,0.00000010,0.00000027,-0.00000058,-0 .00000011,0.00000105,-0.00000008,-0.00000008,0.00000012,0.00000035,0.0 2424030,0.11596273,-0.00000372,-0.00002731,0.00003219,0.00002965,0.000 03278,0.00003753,0.00002498,-0.00003461,-0.00001891,0.00008813,0.00003 479,-0.00004678,-0.00000274,-0.00000570,-0.00001331,-0.00134676,0.0001 8738,0.00303166,0.00248381,0.01192588,-0.01749094,0.00238057,-0.003247 36,-0.00252357,-0.00001984,0.00000160,0.00000605,0.00000093,-0.0000012 6,-0.00000339,0.05499131,0.11171978,-0.29290758,0.00107517,-0.00081944 ,0.00137255,0.00005102,0.00096435,0.00028892,-0.00004713,-0.00003147,- 0.00028179,-0.00004625,-0.00000322,-0.00002095,-0.00000476,-0.00001350 ,-0.00000910,-0.00000178,-0.00005124,-0.00003335,0.00000917,0.00005417 ,0.00000152,-0.00000973,-0.00009458,-0.00001733,0.00001008,0.00008089, 0.00003972,0.00008447,0.00006414,0.00010064,0.00001213,-0.00000274,-0. 00004241,0.00000787,-0.00002869,-0.00003208,0.00000203,0.00005614,0.00 000076,0.00000240,-0.00000275,-0.00000299,0.00000088,-0.00000526,-0.00 000158,-0.00000051,-0.00000016,0.00000146,0.00000133,-0.00000344,-0.00 000406,0.00000022,0.00000126,-0.00000195,0.00000039,0.00000346,-0.0000 0300,-0.00000120,0.00000155,0.00000438,-0.06002737,-0.12081271,0.30838 324,-0.00000121,-0.00002592,0.00009570,0.00002178,0.00001491,0.0000236 1,-0.00001633,-0.00001816,-0.00001269,-0.00031260,-0.00049872,0.000024 35,-0.00003326,-0.00019140,-0.00001199,-0.00332792,-0.00553205,0.00138 207,0.00583502,0.00125309,0.00169247,-0.00087248,0.00327786,-0.0040592 8,0.00000004,-0.00001057,0.00000789,0.00000106,-0.00000154,-0.00000419 ,0.00618779,0.00016961,0.00265993,-0.03419724,-0.02270563,0.01912064,- 0.00101523,-0.00010900,0.00027663,0.00026159,0.00107661,0.00013537,-0. 00000584,-0.00008889,-0.00002695,0.00002785,0.00001152,0.00002369,-0.0 0003600,-0.00001232,-0.00003602,-0.00000261,-0.00000067,0.00000048,0.0 0000066,-0.00004162,0.00000094,0.00003800,0.00002898,0.00004580,-0.000 10585,-0.00013181,0.00006092,0.00002465,0.00001841,-0.00000872,-0.0000 0335,-0.00002602,-0.00002475,-0.00000600,0.00004076,-0.00000918,0.0000 0110,-0.00000276,0.00000569,0.00000099,-0.00000436,-0.00000404,-0.0000 0044,0.00000066,0.00000198,0.00000178,-0.00000333,-0.00000572,-0.00000 039,0.00000062,0.00000018,0.00000163,0.00000066,-0.00000613,-0.0000015 5,0.00000204,0.00000560,0.00081351,-0.00026219,0.00012897,0.02682370,0 .00000230,0.00003458,-0.00011433,-0.00003437,-0.00003130,-0.00004405,0 .00000861,0.00004298,0.00002815,-0.00067438,0.00036864,0.00050951,-0.0 0006012,0.00025668,0.00015405,-0.00020131,0.00778777,-0.00082056,0.000 77199,-0.00212833,-0.00216408,-0.00303862,-0.01670474,0.01693242,-0.00 000076,0.00000893,-0.00000271,-0.00000148,0.00000188,0.00000523,0.0006 2644,0.00049689,-0.00212580,-0.02071573,-0.28002645,0.13364248,-0.0001 0053,-0.00004965,0.00074909,0.00012044,-0.00082903,-0.00018311,-0.0000 2755,0.00007844,0.00000284,-0.00001593,0.00000811,-0.00002026,0.000028 49,0.00004806,0.00005220,-0.00001372,-0.00002874,-0.00000645,0.0000098 0,0.00007284,-0.00000080,-0.00005565,-0.00006295,-0.00005122,0.0000541 2,0.00013160,-0.00006325,-0.00002472,-0.00001614,0.00000493,0.00000319 ,0.00003372,0.00003030,0.00000334,-0.00005659,0.00000949,-0.00000039,0 .00000423,-0.00000452,-0.00000150,0.00000620,0.00000450,0.00000046,-0. 00000067,-0.00000238,-0.00000215,0.00000439,0.00000699,0.00000019,-0.0 0000097,0.00000036,-0.00000179,-0.00000169,0.00000724,0.00000202,-0.00 000252,-0.00000693,-0.00000242,0.00055770,0.00005705,0.02348003,0.2900 2820,0.00001251,0.00000684,-0.00002836,-0.00001001,-0.00001201,-0.0000 1299,-0.00001194,0.00001669,0.00000465,0.00045456,-0.00018878,-0.00047 467,0.00002433,0.00010875,-0.00001230,0.00079420,0.02485001,-0.0105247 0,0.00160116,-0.00415333,-0.00003692,-0.00203566,-0.01545929,0.0118669 2,-0.00000171,0.00000211,0.00000389,-0.00000049,0.00000061,0.00000161, 0.00289686,-0.00000217,-0.00561017,0.01806357,0.13893582,-0.14120486,- 0.00018895,0.00030780,0.00085720,-0.00001096,-0.00010494,0.00004290,0. 00000410,0.00004348,0.00001513,0.00000585,0.00000533,-0.00001494,-0.00 000043,0.00001983,0.00001069,-0.00000221,-0.00002200,-0.00000154,0.000 00183,0.00003871,0.00000683,-0.00001460,-0.00001518,-0.00002607,-0.000 00790,0.00004058,-0.00002436,-0.00000215,-0.00001200,-0.00000092,-0.00 000262,0.00000596,-0.00000114,-0.00000107,-0.00001048,-0.00000040,0.00 000121,0.00000093,-0.00000079,-0.00000046,0.00000152,0.00000111,0.0000 0009,-0.00000008,-0.00000063,-0.00000057,0.00000110,0.00000200,-0.0000 0003,-0.00000031,-0.00000009,-0.00000047,-0.00000029,0.00000206,0.0000 0063,-0.00000078,-0.00000212,0.00005247,0.00145533,0.00028221,-0.02130 444,-0.14597012,0.14528062,0.00002971,0.00011314,-0.00023688,-0.001014 98,-0.00040388,0.00338173,-0.00012990,-0.00144762,-0.00035474,-0.00079 089,0.00053198,0.00006224,0.00130275,0.00030242,-0.00155091,0.00002258 ,0.00000197,-0.00000329,0.00000099,-0.00003269,0.00002189,0.00012277,- 0.00009808,-0.00004536,-0.00005102,0.00001782,-0.00015614,-0.00000398, 0.00000492,0.00001341,-0.00003520,-0.00000563,-0.00000164,-0.00012833, 0.00015034,0.00009276,-0.00045838,0.00027601,-0.00055198,-0.00108730,- 0.00067018,0.00232201,0.00217004,-0.01740518,0.00185456,-0.03918492,-0 .00530429,-0.01338385,0.00436047,0.01577079,0.00019498,0.00075669,0.00 185297,-0.00306472,0.00041175,-0.00040089,-0.00067291,0.00012725,0.000 60359,-0.00487439,0.00048464,-0.00006032,-0.00001232,-0.00021673,-0.00 003960,0.00022006,-0.00002791,0.00014156,0.00014719,0.00004276,-0.0002 6414,0.00004920,0.00000851,0.00001148,-0.00000341,-0.00000335,0.000018 48,0.00001277,0.00000006,-0.00000215,-0.00000858,-0.00000569,0.0000143 5,0.00001756,-0.00000114,-0.00000369,0.00000502,-0.00000460,-0.0000092 3,0.00001496,0.00000555,-0.00000627,-0.00001780,0.00000175,0.00000251, -0.00000716,-0.00005367,0.00003643,-0.00000201,0.03343935,0.00000608,- 0.00005185,0.00013293,-0.00052095,0.00141056,-0.00061407,-0.00020591,- 0.00063430,-0.00001960,0.00299056,0.00072103,0.00352104,-0.00011723,0. 00130394,-0.00018680,0.00002110,-0.00000475,0.00005297,-0.00003392,0.0 0001412,-0.00000156,0.00000549,0.00000581,0.00005319,-0.00002746,-0.00 009562,0.00030759,0.00000680,-0.00000867,-0.00002381,-0.00002580,0.000 01177,0.00001491,-0.00001158,0.00001068,-0.00000732,0.00009472,0.00006 212,-0.00021283,0.00004661,-0.00279265,0.00034718,0.00050791,-0.009160 03,0.00021659,-0.00593804,-0.35000611,-0.00719666,-0.00345392,-0.01265 555,-0.00360349,0.00175143,-0.00082647,0.00211418,0.00050537,0.0012289 6,0.00042656,-0.00130390,0.00063669,-0.00182865,-0.00026706,-0.0001364 3,0.00035449,0.00013766,0.00002455,-0.00023022,0.00010342,-0.00024307, -0.00046809,-0.00005687,0.00058009,-0.00002632,-0.00000274,0.00000414, 0.00002602,0.00000865,-0.00002692,-0.00003373,-0.00000395,0.00001030,0 .00001997,0.00001044,-0.00002975,-0.00003077,0.00000131,0.00000749,-0. 00001021,0.00000552,0.00001098,-0.00001826,-0.00000961,0.00001117,0.00 003242,0.00000236,0.00000180,0.00000159,-0.00000367,0.00001151,-0.0000 0404,0.00577378,0.37107284,-0.00006011,0.00006472,-0.00026439,0.003348 52,-0.00066851,-0.00008275,-0.00078885,-0.00135533,-0.00011230,-0.0002 5440,0.00089446,-0.00069187,-0.00155240,0.00105242,-0.00407646,0.00000 931,0.00000856,-0.00007920,-0.00001044,-0.00001782,0.00002841,-0.00005 915,-0.00003914,-0.00000693,0.00003358,0.00001063,-0.00001828,-0.00000 221,0.00000299,0.00000801,0.00001079,-0.00000940,-0.00004071,0.0000323 7,0.00001297,0.00008515,0.00017253,0.00004916,0.00054625,0.00170623,-0 .00126028,-0.00045772,0.00227539,-0.01731449,0.00350871,-0.01339408,-0 .01118933,-0.04603411,0.00104756,0.02073268,0.00485569,-0.00408713,0.0 0229794,-0.00125155,-0.00128971,-0.00051242,-0.00065082,-0.00389987,-0 .00112958,0.00020912,0.00024805,0.00027151,-0.00041339,-0.00008295,-0. 00004908,0.00001289,0.00003006,0.00005211,0.00002598,0.00001171,-0.000 08272,0.00002438,-0.00000476,0.00000728,-0.00001629,-0.00000333,0.0000 0750,0.00000849,0.00000153,-0.00000130,-0.00000379,-0.00000362,0.00000 580,0.00001139,0.00000133,-0.00000057,-0.00000164,-0.00000393,0.000000 10,0.00001383,0.00000306,-0.00000399,-0.00001086,0.00000035,0.00000148 ,-0.00000357,-0.00002282,0.00003370,0.00001301,0.01647088,0.00695889,0 .04467045,0.00011605,0.00032290,0.00007788,-0.00045577,0.00051788,0.00 242390,-0.00014857,-0.00024305,-0.00073654,-0.00025217,0.00005404,-0.0 0002019,0.00005266,-0.00008547,0.00009393,0.00002073,0.00004369,-0.000 03099,-0.00003266,0.00001043,-0.00001035,-0.00006658,0.00000397,-0.000 01770,0.00010363,-0.00010861,-0.00075437,-0.00000163,0.00000195,0.0000 0556,0.00001095,-0.00002627,-0.00006187,-0.00003354,0.00002689,0.00000 909,-0.00017824,-0.00044909,0.00019883,0.00172484,0.00025059,-0.001250 37,0.00039694,-0.00257653,0.00301837,0.00173339,0.00030801,-0.00213952 ,0.00226508,-0.00382837,-0.00415870,-0.15501177,0.09199172,-0.11217588 ,-0.01327532,0.00058008,-0.01095687,0.00118909,0.00346565,-0.00608430, -0.00113922,0.00114646,-0.00156562,-0.00090267,-0.00049943,0.00093238, -0.00007517,0.00021533,0.00006559,0.00006622,-0.00043814,0.00018680,0. 00002926,0.00002181,0.00001275,-0.00000183,0.00001089,0.00000711,-0.00 000259,0.00000052,-0.00001152,-0.00000238,0.00001158,0.00000681,-0.000 00351,-0.00000466,0.00000934,-0.00000077,-0.00001423,0.00000008,0.0000 0260,-0.00000237,-0.00000738,-0.00000831,-0.00000220,-0.00000315,0.000 00416,0.00000066,0.00000122,0.00002412,-0.00000188,-0.00005555,0.16358 386,0.00006294,0.00003590,-0.00010835,-0.00012471,0.00353647,0.0003276 6,-0.00026946,0.00044082,-0.00060715,0.00013104,0.00003122,0.00021124, 0.00000161,0.00008598,-0.00015873,0.00000614,0.00001080,-0.00002659,-0 .00000212,-0.00000979,0.00001248,0.00003902,-0.00001775,-0.00002129,0. 00002938,0.00006257,-0.00014668,-0.00000406,0.00000521,0.00001435,-0.0 0000255,-0.00001458,-0.00001303,-0.00001153,0.00002932,0.00002326,-0.0 0006830,0.00000153,-0.00003665,0.00007610,-0.00007451,0.00016364,-0.00 094922,-0.00068015,-0.00114708,-0.00020922,-0.00551262,-0.00039351,0.0 2142112,-0.01188784,0.01983625,0.08344206,-0.11757671,0.07638584,-0.01 045395,0.01153896,-0.00871760,-0.00285530,0.00029410,-0.00314962,0.000 01682,0.00007756,-0.00019871,-0.00005365,-0.00000536,0.00010949,-0.000 08629,0.00012301,0.00024557,0.00000401,-0.00030461,0.00001429,0.000011 37,-0.00000320,-0.00002118,-0.00000609,0.00001445,0.00002181,0.0000026 5,-0.00000691,-0.00001173,-0.00000613,0.00001685,0.00001914,-0.0000008 9,-0.00000370,0.00000345,-0.00000289,-0.00000310,0.00001375,0.00000565 ,-0.00000687,-0.00001973,0.00000017,-0.00000013,-0.00000195,-0.0000028 6,0.00000474,0.00000101,0.00057205,-0.00054198,0.00115165,-0.09071262, 0.12036696,-0.00024407,-0.00039480,0.00059711,0.00186065,-0.00020413,- 0.00126952,-0.00031301,0.00065898,0.00025919,0.00027736,0.00002900,0.0 0035231,-0.00008167,0.00004665,-0.00021801,-0.00004101,-0.00006930,0.0 0017600,-0.00000631,0.00007858,-0.00004300,-0.00011566,0.00003758,0.00 019726,-0.00021727,-0.00031652,0.00148373,0.00002562,-0.00003295,-0.00 008999,-0.00001772,0.00009980,0.00011279,0.00005176,-0.00018082,-0.000 11304,0.00056262,0.00051197,-0.00014347,-0.00238562,-0.00040112,0.0001 0304,0.00026638,0.00071151,-0.00252899,-0.00045171,-0.00027191,0.00399 921,-0.00363535,0.00196617,0.00231095,-0.11568946,0.07732442,-0.141641 39,-0.00897681,0.00800860,-0.01082195,-0.00580567,-0.00404495,0.001763 36,0.00100042,-0.00132630,0.00224121,0.00103443,0.00038397,-0.00127132 ,0.00046856,-0.00092738,-0.00160775,-0.00014427,0.00219994,-0.00023462 ,-0.00006621,0.00000994,0.00012435,0.00003770,-0.00009411,-0.00013769, -0.00001419,0.00004199,0.00008025,0.00003926,-0.00011091,-0.00011982,0 .00000612,0.00002630,-0.00002886,0.00002028,0.00002951,-0.00007948,-0. 00003643,0.00004286,0.00012374,0.00001047,0.00000512,0.00001457,0.0000 0122,-0.00000962,-0.00000483,-0.00008628,-0.00012042,0.00015443,0.1328 5170,-0.08378884,0.14630255,0.00407518,0.00005264,0.00238075,-0.000112 14,0.00004051,-0.00013164,-0.00152823,-0.00076656,0.00031949,0.0027522 5,0.00072545,0.00214683,-0.00023116,0.00062548,0.00068603,0.00001824,- 0.00002788,-0.00007194,0.00005612,-0.00008260,0.00008635,0.00023552,-0 .00012081,-0.00020449,-0.00442300,0.00048587,-0.00128131,0.00000240,-0 .00000137,-0.00000349,-0.00000334,-0.00004177,-0.00002065,-0.00002508, 0.00004761,-0.00007782,0.00028422,0.00001908,-0.00096201,0.00383540,0. 00700807,-0.00535296,0.00074593,-0.00281017,0.00048385,0.00065553,0.00 057500,-0.00041342,-0.00017500,0.00043236,0.00043738,-0.00074428,0.000 14282,-0.00022733,0.00055097,-0.00145754,0.00027076,0.00083403,0.00131 085,-0.00015450,-0.04024532,-0.00035689,0.00833628,0.00791124,-0.00898 285,0.00004627,0.00043413,-0.00086407,0.00032721,0.00102536,0.00049015 ,0.00016362,0.00010628,0.00000660,-0.00005373,0.00006157,-0.00002278,0 .00003030,0.00000093,-0.00000635,-0.00000556,0.00000507,-0.00000572,0. 00000210,0.00001512,0.00001216,-0.00001682,-0.00005622,0.00001759,0.00 000460,-0.00000896,0.00000098,-0.00000007,-0.00000170,-0.00000382,-0.0 0000713,0.00001468,-0.00000564,0.00000813,-0.00004948,0.00001855,-0.00 003577,0.00019646,0.00000133,-0.00019214,0.02538626,-0.00053254,0.0001 3675,0.00042021,0.00012970,0.00032416,0.00023040,-0.00165231,-0.003900 47,0.00141111,-0.00008372,0.00044616,-0.00126612,0.00020786,-0.0000390 9,0.00015426,0.00000526,0.00003665,-0.00003465,0.00000216,-0.00000916, 0.00000956,0.00015844,0.00007517,-0.00009868,0.00069719,0.00098410,-0. 00194246,-0.00000038,-0.00000013,0.00000030,0.00000110,-0.00002036,-0. 00003872,-0.00000384,0.00001703,0.00006698,-0.00036148,-0.00022686,-0. 00012959,-0.00042717,-0.00499923,0.00155502,-0.00050955,-0.00005064,-0 .00058284,-0.00018481,0.00008987,0.00000825,0.00017543,-0.00059646,-0. 00014800,-0.00000390,0.00116122,-0.00017567,-0.00075511,-0.00189808,-0 .00086575,0.00234330,0.00226234,0.00283025,-0.00273238,-0.34998304,-0. 03489230,0.00002024,-0.01174057,-0.00178723,0.00006678,-0.00055182,-0. 00020659,-0.00015869,0.00071129,0.00032476,0.00004077,-0.00008282,-0.0 0021463,-0.00001785,-0.00006186,0.00007537,0.00000695,-0.00002898,-0.0 0002023,-0.00000425,-0.00000471,0.00001797,0.00000886,0.00001860,-0.00 004864,-0.00001117,0.00007130,0.00004531,0.00000301,-0.00000165,-0.000 00740,-0.00000514,-0.00000030,-0.00000286,-0.00001349,0.00001802,0.000 00173,0.00001228,0.00003974,0.00001119,-0.00002691,-0.00002375,0.00013 429,0.00337881,0.36741546,0.00236649,0.00058353,-0.00252686,0.00023719 ,0.00017171,0.00018714,0.00220191,0.00285260,0.00171915,0.00150650,-0. 00548764,-0.00534719,0.00054191,0.00035583,0.00030760,0.00002862,0.000 05354,0.00001289,0.00002670,0.00002429,-0.00003203,0.00000349,0.000312 99,0.00000349,-0.00184298,-0.00008234,0.00060232,0.00000499,-0.0000054 1,-0.00001593,-0.00002641,0.00000471,-0.00003486,-0.00008883,-0.000124 44,0.00011392,-0.00018290,-0.00000536,0.00004474,-0.00090003,-0.023579 23,0.00273921,0.00069690,-0.00053473,0.00116810,-0.00006483,0.00021913 ,-0.00017925,-0.00010422,0.00003838,-0.00001701,-0.00016863,-0.0001438 3,0.00006651,0.00098783,0.00031992,0.00083300,-0.00441893,-0.00217074, -0.00544367,0.00263567,-0.03501175,-0.05670557,0.00216888,0.02566278,0 .00403134,0.00029820,0.00148632,-0.00047858,0.00053132,0.00006508,0.00 022794,-0.00002825,-0.00005413,0.00016823,0.00002935,0.00004327,-0.000 03377,-0.00000593,-0.00000081,0.00002478,0.00001056,-0.00001286,-0.000 03121,-0.00000089,-0.00001566,0.00002480,-0.00000005,-0.00001756,-0.00 006813,-0.00001024,0.00000603,0.00002582,-0.00000294,0.00000127,-0.000 00095,-0.00003320,0.00004388,0.00001283,0.00011196,0.00006177,0.000140 69,0.00007114,0.00002111,-0.00001419,-0.00684983,0.03517287,0.05921611 ,-0.00183453,-0.00486543,0.00245716,0.00003503,0.00007992,0.00005355,- 0.00007522,0.00000318,-0.00006228,0.00008526,-0.00021296,0.00004667,-0 .00003100,0.00003332,-0.00002323,0.00000130,0.00000962,-0.00000672,0.0 0000203,0.00000047,0.00000550,0.00002578,-0.00000624,-0.00002180,0.004 76285,0.00113835,0.00103996,-0.00001303,-0.00000253,-0.00000949,0.0000 0063,-0.00000690,-0.00000577,-0.00000036,0.00000739,0.00000972,-0.0000 0522,-0.00002612,-0.00009051,0.00050814,0.00001260,-0.00024885,-0.0000 6319,-0.00015912,0.00018528,-0.00000851,0.00003211,0.00001071,0.000046 59,-0.00012363,-0.00004469,-0.00002731,0.00023762,-0.00005235,0.000088 90,-0.00042907,0.00003639,0.00002506,0.00026564,0.00011073,0.00120337, -0.00008993,0.00080966,0.00369120,0.00076189,0.00203616,-0.03596130,-0 .03488141,0.02981008,0.00230286,0.00189618,-0.00275715,-0.00159276,-0. 00030522,-0.00050435,-0.00000989,0.00018155,0.00010191,-0.00029206,-0. 00001191,-0.00000745,0.00003211,-0.00004001,0.00001437,0.00009483,0.00 000029,-0.00001439,-0.00002909,0.00004268,0.00004885,0.00006068,0.0000 0154,0.00002306,-0.00000130,-0.00000013,-0.00000024,0.00000042,-0.0000 0058,0.00000051,-0.00000441,0.00000439,0.00000194,-0.00001126,-0.00001 084,0.00003286,-0.00117324,0.00008102,-0.00041409,0.02740872,0.0011538 4,0.00752606,-0.00500368,-0.00009030,-0.00014500,-0.00012651,0.0001312 9,0.00010267,0.00011791,0.00007226,-0.00006346,-0.00014306,0.00002290, 0.00004912,0.00002269,0.00000450,-0.00000051,-0.00002419,0.00000972,-0 .00002123,0.00001185,0.00001239,-0.00000486,-0.00002135,0.00001731,-0. 00536882,0.00075414,-0.00001735,0.00001456,0.00006796,0.00000090,-0.00 000998,-0.00000356,-0.00000732,0.00003042,0.00002062,-0.00004563,-0.00 000703,0.00006197,-0.00018367,-0.00005513,-0.00010543,0.00022903,-0.00 000707,0.00018974,-0.00002017,-0.00003348,-0.00006441,-0.00000128,0.00 015960,0.00010703,0.00002465,-0.00035018,0.00008715,0.00011662,0.00068 474,0.00012279,-0.00031434,-0.00038182,-0.00035910,-0.00019741,0.00073 405,0.00097234,0.00145420,-0.00118415,-0.00539590,-0.03428101,-0.26429 783,0.14479790,-0.00433062,-0.00592179,0.01691525,-0.00014924,0.000177 75,0.00031323,-0.00003740,-0.00050074,0.00041017,0.00001433,0.00034457 ,-0.00012950,-0.00004591,0.00007337,0.00012890,0.00000769,0.00005130,- 0.00001494,0.00002861,-0.00001419,-0.00005207,0.00001626,0.00001948,-0 .00008536,0.00000008,-0.00000017,-0.00000173,-0.00000236,0.00000336,0. 00000064,0.00000720,-0.00001296,0.00000441,-0.00000144,0.00000872,-0.0 0004981,0.00009847,0.00019516,-0.00021009,0.03636380,0.26786154,0.0015 1735,0.01845266,-0.00877225,0.00001342,0.00003896,0.00002487,-0.000056 56,0.00000750,-0.00012891,0.00020471,0.00024306,-0.00067106,0.00005308 ,0.00001491,0.00018187,0.00000516,0.00000303,-0.00001407,0.00000162,-0 .00000691,0.00000462,0.00001782,-0.00000660,-0.00000927,0.00125396,-0. 00404145,0.00084500,-0.00001420,0.00001019,0.00003857,0.00000009,-0.00 000483,-0.00000787,-0.00000643,0.00001451,0.00001477,-0.00001489,0.000 02158,-0.00001921,0.00008448,-0.00048938,0.00022219,-0.00010088,-0.000 00126,0.00001947,-0.00001260,0.00001671,0.00000886,0.00003005,-0.00005 367,-0.00002200,-0.00001254,0.00013261,-0.00004242,-0.00001405,-0.0002 4949,-0.00002623,0.00011704,0.00016720,0.00016567,0.00014703,0.0017286 7,0.00069746,0.00225317,-0.00216348,-0.00453821,0.02999670,0.14577053, -0.15018696,-0.00251092,-0.00662196,0.01119126,-0.00044353,0.00102332, -0.00023225,0.00022035,-0.00123723,-0.00061263,-0.00007758,0.00027789, -0.00005000,-0.00000102,-0.00001494,0.00004230,0.00002161,0.00011439,- 0.00002250,-0.00000922,-0.00000100,0.00004492,0.00001971,0.00002374,-0 .00002219,-0.00000050,-0.00000015,-0.00000124,-0.00000361,0.00000491,0 .00000108,0.00000476,0.00000872,0.00000724,-0.00000621,-0.00000295,0.0 0002013,-0.00012766,0.00010215,-0.00052429,-0.03296159,-0.15198340,0.1 5479090,-0.00018010,-0.00000192,0.00004395,-0.00002003,-0.00002939,-0. 00002709,0.00002658,0.00002016,0.00003141,0.00001590,-0.00002658,-0.00 000146,0.00000331,0.00000927,-0.00000308,0.00000081,-0.00000014,-0.000 00454,0.00000184,-0.00000399,0.00000199,0.00000106,-0.00000004,-0.0000 0359,-0.00008118,-0.00003936,0.00010443,-0.00017967,-0.00004401,0.0000 9609,0.00000012,-0.00000160,-0.00000036,-0.00000170,0.00000543,0.00000 421,-0.00000698,0.00000014,0.00001478,-0.00006127,0.00002649,-0.000061 87,0.00005740,-0.00001866,0.00003493,-0.00000038,-0.00000157,-0.000014 86,-0.00000189,0.00003384,0.00002524,0.00000341,-0.00007101,0.00001793 ,0.00002527,0.00013959,0.00002701,-0.00006937,-0.00007995,-0.00008123, 0.00005167,-0.00005752,0.00012800,0.00021446,0.00004599,-0.00011024,0. 00012299,-0.00013023,0.00019839,-0.00318682,-0.00019784,-0.00104244,0. 00337493,-0.00429636,-0.00065866,-0.04257299,0.03621119,0.00942307,0.0 0292582,0.00811021,0.00093631,0.00673474,0.00080237,0.00297133,-0.0007 9694,-0.00016105,0.00001086,0.00587344,-0.00010155,0.00212289,0.000390 91,0.00043009,0.00003382,0.00000007,-0.00000002,-0.00000033,-0.0000003 9,0.00000066,0.00000023,0.00000224,-0.00000346,0.00000091,0.00000073,0 .00000160,-0.00001170,-0.00003317,0.00000285,-0.00001556,0.00081440,-0 .00003886,0.00045526,0.03120039,-0.00007527,0.00026429,0.00018524,-0.0 0000681,-0.00001148,-0.00000985,0.00001140,0.00000814,0.00001264,0.000 00141,-0.00000786,-0.00000139,0.00000197,0.00000271,-0.00000209,0.0000 0013,-0.00000008,-0.00000062,0.00000047,-0.00000057,0.00000025,-0.0000 0163,0.00000005,0.00000027,-0.00013584,0.00001550,0.00038191,0.0000324 8,-0.00005327,-0.00018254,-0.00000002,-0.00000023,0.00000046,-0.000000 48,0.00000060,0.00000080,-0.00000037,0.00000111,0.00000640,-0.00001774 ,0.00000166,-0.00001714,0.00001899,-0.00000011,0.00001708,-0.00000115, -0.00000352,-0.00000516,-0.00000031,0.00001243,0.00000842,0.00000228,- 0.00002910,0.00000808,0.00001041,0.00005763,0.00001080,-0.00002822,-0. 00003239,-0.00003228,-0.00000989,0.00002300,0.00009772,0.00010019,0.00 005450,-0.00027748,0.00003361,-0.00006440,-0.00048146,0.00006095,-0.00 025381,-0.00143135,0.00266486,-0.01400526,-0.00478431,0.03637954,-0.34 066284,-0.03628232,0.00064887,-0.00631446,0.00088104,0.00087216,0.0016 6193,-0.00133301,-0.00019813,0.00043787,0.00036953,-0.00027284,-0.0002 6405,0.00355594,0.00002496,-0.00026125,0.00019189,0.00000006,0.0000000 3,-0.00000004,-0.00000014,0.00000016,0.00000011,0.00000041,-0.00000107 ,0.00000049,-0.00000002,0.00000066,-0.00000422,0.00000089,0.00000870,- 0.00001497,0.00003680,0.00026178,-0.00134601,-0.03978554,0.35915891,0. 00004113,-0.00011233,-0.00020241,0.00007432,0.00011826,0.00010418,-0.0 0010966,-0.00007936,-0.00011787,-0.00003793,0.00005229,0.00003980,-0.0 0001428,-0.00002820,-0.00000773,-0.00000388,-0.00000078,0.00002186,-0. 00000842,0.00001766,-0.00001060,-0.00001362,0.00000468,0.00001972,0.00 000703,-0.00006355,0.00000610,0.00006761,0.00014591,-0.00048777,-0.000 00071,0.00000956,0.00000333,0.00000598,-0.00002602,-0.00001889,0.00004 316,0.00000770,-0.00004355,0.00012037,-0.00003491,0.00015908,-0.000203 38,0.00001291,-0.00014974,0.00001196,0.00002303,0.00005223,0.00000438, -0.00013304,-0.00009064,-0.00001882,0.00028850,-0.00007197,-0.00009495 ,-0.00056488,-0.00010119,0.00026806,0.00032178,0.00031073,0.00005282,0 .00013024,-0.00032156,-0.00009526,-0.00023135,0.00046253,0.00019811,0. 00064198,-0.00077407,-0.00100529,-0.00053625,0.00060479,-0.00337781,0. 02341841,0.00817045,0.00941225,-0.03459191,-0.06221406,0.00370005,-0.0 2979724,-0.00044730,0.00297890,-0.00113747,-0.00423725,0.00000169,0.00 022719,-0.00090667,0.00221645,0.00263509,-0.00362353,0.00018808,-0.001 52650,0.00020863,0.00000004,0.00000013,0.00000155,0.00000212,-0.000002 62,-0.00000068,-0.00000659,0.00001148,-0.00000430,-0.00000029,-0.00000 715,0.00004262,-0.00000998,-0.00000275,0.00001827,0.00040774,-0.001378 71,-0.00244199,-0.01313096,0.04091798,0.06477072,0.00000726,0.00002675 ,0.00000561,0.00000751,0.00001181,0.00001053,-0.00001159,-0.00000854,- 0.00001117,-0.00000444,0.00000679,0.00000506,-0.00000107,-0.00000316,- 0.00000152,-0.00000058,-0.00000035,0.00000298,-0.00000105,0.00000226,- 0.00000155,-0.00000224,0.00000100,0.00000293,-0.00025992,0.00005951,0. 00008663,0.00055100,0.00001209,0.00014095,-0.00000014,0.00000147,0.000 00066,0.00000070,-0.00000370,-0.00000261,0.00000726,0.00000142,-0.0000 0485,0.00001023,-0.00000617,0.00001977,-0.00002096,0.00000200,-0.00001 635,0.00000262,0.00000228,0.00000540,-0.00000045,-0.00001206,-0.000008 40,-0.00000238,0.00002793,-0.00000700,-0.00001070,-0.00005633,-0.00001 035,0.00002844,0.00003185,0.00003162,0.00001533,0.00002701,-0.00001573 ,-0.00003528,-0.00005666,0.00003151,0.00000410,0.00000693,0.00002431,0 .00027537,-0.00042163,0.00008037,0.00683140,0.00142404,0.00285223,0.00 294534,-0.00531453,0.00559621,-0.04374111,-0.02268731,0.03380951,0.003 42436,0.00304637,-0.00311773,0.00564850,0.00133976,0.00146923,-0.00075 402,0.00017018,-0.00006567,-0.00368743,-0.00029986,-0.00126891,0.00000 006,0.00000003,0.00000020,0.00000029,-0.00000030,-0.00000006,-0.000000 63,0.00000116,-0.00000043,0.00000065,-0.00000062,0.00000362,-0.0000005 2,0.00000036,0.00000032,-0.00001642,0.00000300,-0.00000481,-0.00405590 ,-0.00048843,-0.00128822,0.03321562,0.00000247,-0.00001651,-0.00001033 ,0.00000218,0.00000295,0.00000291,-0.00000210,-0.00000203,-0.00000313, -0.00000113,0.00000372,-0.00000300,0.00000051,-0.00000073,0.00000085,- 0.00000016,-0.00000016,0.00000101,-0.00000033,0.00000069,-0.00000048,- 0.00000064,0.00000029,0.00000115,0.00004902,-0.00003720,-0.00027440,0. 00014850,-0.00003836,-0.00038674,-0.00000005,0.00000051,0.00000013,0.0 0000015,-0.00000115,-0.00000082,0.00000270,0.00000109,-0.00000207,0.00 000595,-0.00000210,0.00000815,-0.00000797,0.00000450,-0.00000337,-0.00 000094,-0.00000056,0.00000149,0.00000086,-0.00000426,-0.00000335,0.000 00011,0.00000748,-0.00000167,-0.00000175,-0.00001406,-0.00000232,0.000 00601,0.00000823,0.00000801,0.00001069,0.00000416,-0.00003898,-0.00000 116,0.00002824,0.00000265,-0.00000751,0.00003405,0.00005298,0.00004533 ,0.00053858,-0.00030881,0.00131473,-0.00021907,-0.00261139,0.00197935, 0.01114950,-0.01068202,-0.02259702,-0.18028301,0.14298081,-0.00419513, -0.01422878,0.02319702,0.00157518,-0.00468280,-0.00263433,0.00012096,- 0.00020950,-0.00068132,-0.00075110,0.00050240,0.00133188,0.00000002,0. ,0.00000007,0.00000004,-0.00000003,-0.00000003,-0.00000020,0.00000044, -0.00000007,-0.00000048,-0.00000020,0.00000165,-0.00000014,0.00000068, 0.00000112,0.00000121,-0.00001275,-0.00001289,-0.00047498,0.00083405,0 .00008683,0.02308737,0.18721949,0.00000667,-0.00007787,-0.00002433,-0. 00003456,-0.00005298,-0.00004769,0.00004697,0.00003569,0.00005082,0.00 001888,-0.00003110,-0.00001086,0.00000510,0.00001360,0.00000594,0.0000 0204,0.00000060,-0.00001198,0.00000412,-0.00000943,0.00000583,0.000009 70,-0.00000266,-0.00001165,0.00006710,-0.00023511,-0.00048528,0.000094 03,0.00016416,0.00013837,0.00000045,-0.00000529,-0.00000243,-0.0000029 3,0.00001416,0.00001000,-0.00002492,-0.00000564,0.00001789,-0.00005427 ,0.00003925,-0.00007565,0.00009679,-0.00001713,0.00006155,-0.00000320, -0.00000613,-0.00002423,-0.00000337,0.00006187,0.00004319,0.00000658,- 0.00012840,0.00003068,0.00004034,0.00024925,0.00004419,-0.00011613,-0. 00014270,-0.00013590,0.00000058,-0.00011542,0.00009312,0.00006258,0.00 016376,-0.00019679,0.00004365,-0.00007639,-0.00013336,-0.00005151,0.00 150881,0.00000655,0.00283203,-0.00309821,-0.00285229,0.00306767,0.0191 5213,-0.01548149,0.03372758,0.14376300,-0.22564945,-0.00054758,-0.0067 8867,0.00753862,0.00142406,-0.00164682,0.00084867,-0.00009153,-0.00077 344,-0.00010566,-0.00111925,-0.00045279,0.00055352,-0.00000007,-0.0000 0011,-0.00000085,-0.00000097,0.00000130,0.00000033,0.00000342,-0.00000 544,0.00000187,0.00000112,0.00000328,-0.00002015,-0.00000284,-0.000002 08,-0.00000078,-0.00000350,0.00000377,0.00000254,-0.00128381,0.0000284 6,0.00080763,-0.03804117,-0.15131603,0.23464664,0.00004661,0.00004048, 0.00003973,0.00000869,0.00001392,0.00001232,-0.00001354,-0.00001014,-0 .00001448,-0.00000776,0.00000155,0.00000740,-0.00000218,-0.00000305,-0 .00000590,-0.00000058,-0.00000030,0.00000299,-0.00000121,0.00000226,-0 .00000157,-0.00000241,0.00000067,0.00000261,0.00009004,0.00001284,0.00 003798,0.00053869,0.00008722,0.00012172,-0.00000009,0.00000149,0.00000 064,0.00000083,-0.00000344,-0.00000253,0.00000684,0.00000077,-0.000004 54,0.00000952,-0.00000232,0.00001930,-0.00002407,0.00000367,-0.0000164 8,0.00000105,0.00000211,0.00000672,0.00000108,-0.00001659,-0.00001106, -0.00000147,0.00003450,-0.00000784,-0.00001183,-0.00006572,-0.00001249 ,0.00003213,0.00003801,0.00003691,0.00000960,0.00002170,-0.00003119,-0 .00002999,-0.00001299,0.00003069,-0.00025713,0.00002834,0.00008545,0.0 0005161,0.00031865,-0.00015236,0.00699864,0.00078371,0.00306927,-0.000 70090,-0.00015325,0.00005307,0.00562129,-0.00008767,0.00211607,0.00343 701,-0.00472322,-0.00034622,-0.04341701,0.03646401,0.01016089,0.003254 19,0.00779077,0.00084202,-0.00357837,-0.00055675,-0.00119738,0.0000000 4,0.00000003,0.00000023,0.00000032,-0.00000034,-0.00000008,-0.00000074 ,0.00000118,-0.00000049,-0.00000025,-0.00000092,0.00000516,0.00000423, 0.00000011,0.00000267,0.00000841,-0.00000230,-0.00000365,-0.00102317,- 0.00006860,-0.00028253,0.00057565,-0.00020141,0.00006249,0.03255054,0. 00000576,-0.00006188,-0.00001396,-0.00002411,-0.00003703,-0.00003332,0 .00003317,0.00002520,0.00003621,0.00001416,-0.00002062,-0.00000831,0.0 0000327,0.00000910,0.00000400,0.00000141,0.00000052,-0.00000822,0.0000 0289,-0.00000637,0.00000395,0.00000627,-0.00000180,-0.00000791,0.00001 993,-0.00005631,-0.00002699,-0.00005699,0.00016323,0.00038674,0.000000 30,-0.00000367,-0.00000157,-0.00000202,0.00000964,0.00000693,-0.000017 12,-0.00000402,0.00001329,-0.00004058,0.00002204,-0.00005392,0.0000683 4,-0.00001182,0.00004388,-0.00000208,-0.00000450,-0.00001680,-0.000002 48,0.00004320,0.00003019,0.00000468,-0.00009014,0.00002168,0.00002843, 0.00017546,0.00003126,-0.00008214,-0.00010055,-0.00009639,-0.00000847, -0.00006866,0.00008762,0.00003105,0.00005283,-0.00009244,0.00004120,-0 .00005966,-0.00022495,-0.00008659,-0.00013094,0.00040266,0.00081839,0. 00142137,-0.00112859,-0.00012519,0.00057824,0.00005539,-0.00033717,-0. 00015745,0.00356216,0.00268453,-0.01310069,-0.00535835,0.03623631,-0.3 4184985,-0.04241174,0.00050172,-0.00464758,0.00095256,-0.00014700,0.00 009631,-0.00096184,-0.00000004,-0.00000007,-0.00000059,-0.00000069,0.0 0000087,0.00000025,0.00000237,-0.00000385,0.00000132,0.00000079,0.0000 0228,-0.00001420,-0.00000099,-0.00000132,-0.00000170,0.00000099,0.0000 0474,0.00000826,-0.00007153,-0.00008095,-0.00005950,0.00018116,-0.0006 5424,-0.00031071,-0.03923652,0.35781665,0.00000809,-0.00013594,-0.0000 1728,-0.00002795,-0.00004359,-0.00003886,0.00004067,0.00003081,0.00004 422,0.00001788,-0.00001798,-0.00002058,0.00000550,0.00001020,0.0000064 6,0.00000152,0.00000068,-0.00000895,0.00000325,-0.00000691,0.00000439, 0.00000652,-0.00000195,-0.00000822,0.00000450,0.00001106,0.00005203,0. 00017013,-0.00017607,-0.00004193,0.00000034,-0.00000410,-0.00000177,-0 .00000233,0.00001056,0.00000774,-0.00001839,-0.00000361,0.00001555,-0. 00004831,0.00001924,-0.00006167,0.00007928,-0.00000977,0.00005349,-0.0 0000332,-0.00000646,-0.00001959,-0.00000265,0.00005014,0.00003446,0.00 000601,-0.00010708,0.00002610,0.00003452,0.00021001,0.00003773,-0.0000 9984,-0.00012068,-0.00011625,-0.00000848,-0.00007200,0.00009933,0.0000 3804,0.00007397,-0.00012027,0.00009154,-0.00013861,-0.00056495,-0.0000 2744,-0.00121528,0.00056379,0.00308240,-0.00086127,-0.00440653,0.00003 116,0.00018850,-0.00088773,0.00217832,0.00255911,-0.00357602,-0.002910 07,0.02457324,0.00627382,0.01023238,-0.04341557,-0.06432125,0.00341407 ,-0.02870800,0.00031199,-0.00131803,0.00077739,0.00120334,-0.00000001, -0.00000009,-0.00000067,-0.00000083,0.00000105,0.00000028,0.00000288,- 0.00000443,0.00000173,0.00000058,0.00000264,-0.00001645,0.00000027,-0. 00000059,-0.00000345,0.00000261,-0.00000417,0.00001675,-0.00028595,-0. 00008679,0.00008999,-0.00006820,0.00123079,0.00041533,-0.01328166,0.04 518206,0.06409993,0.00017116,-0.00015428,0.00006690,-0.00002194,-0.000 03470,-0.00003034,0.00003074,0.00002228,0.00003391,0.00000874,-0.00002 701,-0.00000242,0.00000577,0.00000841,-0.00000171,0.00000068,-0.000000 94,-0.00000329,0.00000139,-0.00000343,0.00000118,-0.00000217,0.0000000 8,-0.00000135,0.00001155,0.00063763,0.00040539,-0.00017177,0.00007201, 0.00001001,0.,-0.00000073,0.00000044,-0.00000171,0.00000382,0.00000292 ,-0.00000149,0.00000560,0.00001919,-0.00008662,0.00001740,-0.00004313, 0.00005509,-0.00000697,0.00003069,-0.00000313,-0.00000605,-0.00001611, -0.00000251,0.00003996,0.00002714,0.00000463,-0.00008555,0.00002024,0. 00002811,0.00016371,0.00003199,-0.00007682,-0.00009136,-0.00008832,0.0 0007848,-0.00003316,0.00006407,-0.00030443,-0.00008940,0.00000217,0.00 005853,-0.00017020,-0.00013415,-0.00335695,-0.00023178,-0.00063648,0.0 0447882,0.00237299,-0.00321064,0.00553818,0.00135237,0.00156528,-0.000 81629,0.00009955,-0.00019049,0.00690013,0.00131563,0.00269235,0.002974 94,-0.00503624,0.00578279,-0.04539304,-0.02348902,0.03321975,0.0003697 4,-0.00024201,0.00031847,0.00000021,0.00000003,-0.00000024,-0.00000041 ,0.00000068,0.00000024,0.00000232,-0.00000337,0.00000066,0.00000086,0. 00000217,-0.00001316,0.00000130,-0.00000198,0.00000839,-0.00005307,-0. 00002645,-0.00002425,0.00042781,0.00018733,-0.00009405,-0.00094437,-0. 00010913,-0.00024400,-0.00417380,-0.00044650,-0.00135067,0.03425920,-0 .00003166,0.00075004,0.00018994,0.00005633,0.00009457,0.00008053,-0.00 009247,-0.00006311,-0.00009320,-0.00002418,0.00004914,0.00001636,-0.00 001035,-0.00001894,-0.00000747,-0.00000248,0.00000027,0.00001287,-0.00 000562,0.00001073,-0.00000553,-0.00000603,0.00000152,0.00000940,-0.000 22524,0.00007474,0.00068253,0.00002778,-0.00024973,-0.00008366,-0.0000 0024,0.00000515,0.00000106,0.00000459,-0.00001477,-0.00001135,0.000013 57,-0.00000089,-0.00002654,0.00007163,-0.00001556,0.00006886,-0.000136 01,-0.00002551,-0.00012557,0.00001912,0.00003042,0.00003925,-0.0000025 2,-0.00009794,-0.00006322,-0.00002101,0.00022978,-0.00005929,-0.000082 43,-0.00045512,-0.00008429,0.00022023,0.00025592,0.00024891,-0.0000139 0,0.00002993,-0.00000989,0.00015477,0.00032041,-0.00081725,-0.00005663 ,-0.00001613,0.00017082,-0.00067901,-0.00024447,0.00158665,-0.00427665 ,-0.01466215,0.02383663,0.00152378,-0.00487442,-0.00243628,0.00015166, -0.00042447,-0.00074369,0.00131195,0.00015171,-0.00276717,0.00210446,0 .01112966,-0.01098525,-0.02326543,-0.17891061,0.14286428,0.00011907,0. 00065325,-0.00055139,-0.00000012,0.00000004,0.00000097,0.00000158,-0.0 0000188,-0.00000056,-0.00000390,0.00000813,-0.00000314,0.00000398,-0.0 0000534,0.00002934,0.00000599,0.00000417,-0.00001589,-0.00001929,0.000 09083,0.00005574,-0.00020274,-0.00075919,0.00124180,-0.00011496,0.0000 6644,0.00009838,-0.00050285,0.00073300,0.00021030,0.02398874,0.1861487 6,0.00004597,0.00023389,-0.00004250,0.00004302,0.00007079,0.00006095,- 0.00006675,-0.00004538,-0.00006652,-0.00001853,0.00003588,0.00002003,- 0.00000812,-0.00001587,-0.00000455,-0.00000216,0.00000001,0.00001141,- 0.00000461,0.00000926,-0.00000502,-0.00000704,0.00000214,0.00000958,0. 00052175,-0.00208269,-0.00102371,0.00003512,-0.00028069,-0.00020036,-0 .00000025,0.00000469,0.00000132,0.00000350,-0.00001322,-0.00000982,0.0 0001502,0.00000127,-0.00001968,0.00004452,-0.00001189,0.00005891,-0.00 010404,-0.00001540,-0.00009563,0.00001343,0.00002114,0.00002979,-0.000 00226,-0.00007379,-0.00004878,-0.00001534,0.00016994,-0.00004368,-0.00 005960,-0.00033668,-0.00006075,0.00015985,0.00018852,0.00018266,0.0000 1358,0.00002666,-0.00002556,-0.00003013,0.00005541,-0.00030527,-0.0000 4358,0.00036478,0.00018541,-0.00065272,0.00006563,-0.00084047,-0.00068 532,-0.00358855,0.00808896,0.00147684,-0.00174354,0.00072960,-0.000155 19,-0.00070309,-0.00001137,0.00272352,-0.00257038,-0.00244497,0.003301 56,0.01814540,-0.01553538,0.03304293,0.14394090,-0.22485692,0.00017625 ,0.00095622,-0.00065342,0.,0.00000004,0.00000083,0.00000130,-0.0000015 2,-0.00000040,-0.00000307,0.00000620,-0.00000244,0.00000280,-0.0000040 3,0.00002216,0.00000711,0.00000378,-0.00001492,-0.00001570,0.00005465, 0.00001122,0.00005640,-0.00038143,0.00037272,-0.00024540,0.00006829,-0 .00004996,-0.00134469,0.00000323,0.00087646,-0.03821756,-0.15256160,0. 23569464,-0.00004012,0.00003643,-0.00017808,0.00019802,0.00017523,0.00 019264,0.00214531,0.00198662,0.00181240,-0.00785929,-0.00287739,0.0006 6117,-0.00016747,-0.00170411,0.00070847,-0.00018190,0.00058767,0.00066 867,0.00015557,0.00035479,-0.00048245,0.00105359,0.01084957,0.00302458 ,-0.00005869,-0.00007283,-0.00003334,0.00000339,-0.00000458,-0.0000127 4,0.00003973,0.00012464,-0.00021396,0.00048079,-0.00099607,0.00166206, -0.06335249,-0.06568530,-0.00946228,-0.00516310,-0.02769425,-0.0033275 1,0.00163883,0.00002961,0.00078914,0.00004080,-0.00004159,-0.00029015, -0.00002277,-0.00009945,-0.00001081,-0.00010244,0.00002796,0.00007829, 0.00086120,0.00016256,0.00062197,-0.00384358,-0.00175409,-0.00326068,0 .00047124,-0.00066560,-0.00083648,-0.00004897,0.00005254,0.00020430,0. 00009278,-0.00007850,-0.00027754,-0.00004022,0.00026625,0.00007686,0.0 0001278,0.00000181,-0.00002174,0.00000460,-0.00002008,-0.00000682,-0.0 0000337,0.00000175,0.00000705,0.00000510,-0.00001674,-0.00001369,0.000 00153,0.00000688,-0.00001271,-0.00000061,0.00001599,-0.00000103,-0.000 00427,0.00000558,0.00001645,-0.00010036,-0.00001989,0.00001238,-0.0000 2632,-0.00009382,-0.00012456,0.00009545,0.00005258,0.00012634,0.000009 30,0.00001503,0.00005196,-0.00030223,0.00017541,0.00077351,0.00001130, -0.00000917,0.00000536,-0.00000094,-0.00000017,0.00000573,0.00000068,0 .00000032,-0.00000303,0.00000061,-0.00000213,-0.00000208,-0.00000062,0 .00000434,0.00000377,0.06894336,0.00001025,0.00004029,-0.00004309,-0.0 0003007,0.00000920,0.00001127,0.00153709,-0.00323790,-0.00055059,-0.00 033391,0.00074315,-0.00018269,0.00022958,0.00025207,0.00008614,0.00001 975,0.00013153,0.00008580,-0.00043920,0.00109450,0.00200581,0.00020279 ,-0.00857322,-0.00301896,0.00003666,0.00001357,-0.00012281,-0.00000091 ,0.00000121,0.00000346,0.00029643,0.00001234,0.00008050,-0.00047309,0. 00116604,-0.00024031,-0.06678768,-0.31940550,-0.03713478,-0.00055261,- 0.00208276,0.00086851,-0.00007473,0.00015115,-0.00007291,-0.00004725,- 0.00006709,-0.00007153,0.00008375,-0.00008249,0.00002659,0.00005811,0. 00019436,-0.00010521,-0.00038935,-0.00037903,-0.00008998,0.00088261,0. 00108659,0.00092897,-0.00000786,0.00025592,-0.00035267,0.00004696,-0.0 0004636,0.00024099,-0.00001866,0.00003506,0.00008258,-0.00000690,-0.00 011189,0.00003233,0.00000271,-0.00000377,-0.00001750,-0.00000237,0.000 00085,0.00001021,0.00000168,-0.00000376,-0.00000477,-0.00000183,0.0000 0487,0.00000560,0.00000029,-0.00000035,-0.00000073,-0.00000059,0.00000 313,0.00000434,0.00000142,-0.00000173,-0.00000517,-0.00006584,0.000018 79,0.00001483,0.00000057,0.00004483,0.00009634,0.00001131,0.00001092,- 0.00001556,-0.00001012,-0.00000713,0.00001097,0.00004875,0.00021154,-0 .00004888,-0.00000499,0.00000252,-0.00000019,0.00000037,0.00000017,-0. 00000183,-0.00000026,-0.00000006,0.00000067,-0.00000026,0.00000049,0.0 0000056,0.00000010,-0.00000105,-0.00000105,0.07017304,0.34009277,-0.00 001194,0.00000575,0.00018086,0.00003555,0.00000315,0.00002475,0.000427 11,-0.00006061,0.00005396,0.00270995,0.00089763,0.00048711,0.00023294, 0.00037612,0.00021314,0.00145122,-0.00083380,-0.00262131,-0.00016599,- 0.00073468,0.00380440,-0.00510463,-0.04142206,-0.01296196,0.00002225,- 0.00002573,-0.00002332,0.00000163,-0.00000235,-0.00000614,-0.00012666, -0.00105701,-0.00024607,-0.00097024,0.00428692,-0.00299463,-0.00579534 ,-0.02486567,-0.05265228,-0.00279220,0.00476774,0.00003594,-0.00002902 ,-0.00037794,0.00031062,0.00000703,-0.00000005,-0.00001325,-0.00002502 ,0.00000057,-0.00000897,-0.00000304,-0.00011897,0.00004807,0.00008328, 0.00025829,-0.00000342,-0.00067249,-0.00004950,-0.00041945,0.00043162, 0.00068414,-0.00033481,0.00009037,-0.00013401,0.00009486,0.00001836,-0 .00003842,-0.00007606,-0.00002151,0.00005917,-0.00002879,-0.00000588,0 .00000796,0.00002579,0.00000432,-0.00000364,-0.00001321,-0.00000125,0. 00000444,0.00000464,0.00000311,-0.00000552,-0.00000985,-0.00000138,-0. 00000012,0.00000324,0.00000323,-0.00000451,-0.00001092,-0.00000248,0.0 0000320,0.00000889,0.00001305,0.00010697,0.00005864,0.00003398,-0.0001 7053,-0.00002652,-0.00000532,-0.00001630,-0.00003040,-0.00000181,-0.00 000018,-0.00000288,0.00037506,-0.00010350,-0.00020510,-0.00000184,-0.0 0000309,-0.00000182,-0.00000094,-0.00000042,0.00000343,0.00000027,-0.0 0000004,-0.00000146,0.00000053,-0.00000103,-0.00000144,-0.00000055,0.0 0000332,0.00000234,0.00327048,0.04029020,0.06307386,-0.00014160,-0.000 07327,0.00001557,-0.00013810,-0.00008474,-0.00026793,0.00042231,0.0000 1083,0.00047782,0.00335455,0.00167154,-0.00018896,0.00043261,0.0000918 9,0.00006000,-0.00003543,-0.00007153,0.00030619,0.00057265,0.00100341, 0.00228661,0.00560069,-0.00687693,0.00970409,0.00013484,0.00005888,-0. 00047072,-0.00000568,0.00000730,0.00002040,-0.00040624,-0.00026897,0.0 0068549,0.00040954,-0.00069921,-0.00048085,-0.12438587,0.08526666,-0.0 9593816,-0.02204615,0.01836746,-0.01488031,-0.00554961,-0.00074167,0.0 0026965,0.00007556,0.00083672,0.00050634,-0.00010813,0.00063297,-0.000 32231,-0.00039320,-0.00003807,-0.00036416,0.00006247,-0.00091783,-0.00 010498,0.00006192,-0.00062032,-0.00023410,0.00054767,-0.00028206,-0.00 289873,0.00002178,-0.00005953,0.00088320,-0.00011222,0.00024825,0.0005 9073,-0.00001809,-0.00070749,0.00004084,-0.00000496,-0.00001737,-0.000 03864,-0.00000892,0.00002146,0.00004168,0.00000625,-0.00001565,-0.0000 2245,-0.00000857,0.00003155,0.00002474,-0.00000200,-0.00000613,0.00001 271,-0.00000167,-0.00000760,0.00001002,0.00000796,-0.00000934,-0.00002 816,-0.00023060,0.00008316,0.00013169,-0.00004193,-0.00007605,-0.00020 032,-0.00015851,-0.00006578,0.00007890,0.00007261,-0.00000804,-0.00006 244,-0.00009537,-0.00003124,-0.00008575,-0.00000671,0.00001319,-0.0000 1603,0.00000258,0.00000139,-0.00001133,-0.00000117,-0.00000034,0.00000 469,-0.00000115,0.00000322,0.00000376,0.00000276,-0.00000785,-0.000006 17,0.00505382,-0.00439576,0.00652418,0.13705932,0.00000260,0.00001348, 0.00010738,0.00006535,0.00002199,0.00005955,0.00124165,-0.00034896,0.0 0050322,0.00005163,0.00123653,-0.00048098,0.00005631,0.00013271,-0.000 02229,-0.00007612,0.00045848,0.00028898,-0.00039360,-0.00045589,0.0002 2005,-0.00504442,0.00705377,-0.00972381,0.00001377,-0.00002315,-0.0000 7855,0.00000176,-0.00000263,-0.00000695,-0.00000639,0.00012693,-0.0009 0108,-0.00041045,-0.00010583,-0.00066902,0.08659467,-0.14318574,0.1008 9400,-0.00588756,0.00163173,-0.00171204,-0.00093650,0.00077879,-0.0001 6991,0.00010686,-0.00008034,-0.00014181,-0.00005884,0.00011216,-0.0001 0401,-0.00006701,-0.00006994,0.00000401,0.00009588,-0.00000204,0.00019 065,-0.00083393,-0.00052645,-0.00082506,0.00028471,-0.00015255,-0.0005 2270,0.00017758,-0.00002476,0.00004099,0.00002326,-0.00003948,-0.00007 240,-0.00000710,0.00005057,-0.00001286,-0.00000413,0.00000191,0.000010 08,0.00000290,-0.00000650,-0.00000847,-0.00000094,0.00000181,0.0000037 2,0.00000301,-0.00000569,-0.00001118,-0.00000048,0.00000156,0.00000151 ,0.00000121,-0.00000109,-0.00001054,-0.00000248,0.00000350,0.00000974, 0.00024666,-0.00005015,-0.00001008,0.00031220,-0.00011366,0.00001494,- 0.00007221,0.00003225,0.00001879,0.00004206,-0.00000190,-0.00002685,0. 00001193,-0.00000681,0.00003588,0.00000373,-0.00000319,-0.00000346,-0. 00000035,0.00000004,0.00000294,0.00000035,0.00000006,-0.00000160,0.000 00066,-0.00000116,-0.00000135,-0.00000026,0.00000269,0.00000207,0.0167 2914,-0.01157375,0.01827415,-0.09226712,0.14512069,-0.00001350,0.00012 039,0.00014008,0.00009106,-0.00003064,0.00006898,0.00039621,-0.0002245 8,0.00020696,-0.00045552,-0.00001851,-0.00008180,0.00006536,-0.0002066 7,0.00003587,0.00043656,0.00072973,-0.00137796,-0.00266828,-0.00424357 ,-0.00222643,-0.01111438,0.01977854,-0.02891727,0.00002585,-0.00002775 ,-0.00013924,0.00000089,-0.00000123,-0.00000335,0.00097296,-0.00000852 ,-0.00180454,-0.00041576,0.00185005,0.00214777,-0.08967037,0.09458133, -0.15426936,0.00250788,-0.00349062,0.00421235,0.00126701,0.00136317,-0 .00044528,0.00031867,-0.00042313,0.00035047,-0.00026871,0.00016142,0.0 0012106,0.00002166,-0.00021423,0.00015280,-0.00001752,0.00027347,0.000 04862,-0.00031827,-0.00045571,-0.00025526,0.00079897,-0.00065980,0.000 86864,-0.00029944,-0.00011210,0.00031816,0.00001442,0.00004820,-0.0000 3931,-0.00002262,-0.00000102,0.00001257,-0.00000569,0.00001297,0.00002 564,0.00000296,0.00000079,-0.00001311,-0.00000062,0.00000621,0.0000026 8,0.00000122,-0.00000332,-0.00000494,-0.00000043,-0.00000163,0.0000036 5,0.00000184,-0.00000864,-0.00000713,-0.00000138,0.00000176,0.00000489 ,0.00055667,-0.00029687,-0.00019607,-0.00015599,-0.00051685,-0.0003949 4,0.00004509,-0.00000569,-0.00007393,0.00007217,0.00000082,-0.00007356 ,0.00009070,-0.00000447,-0.00001113,0.00000060,-0.00000506,-0.00000429 ,-0.00000078,-0.00000064,0.00000343,0.00000020,-0.00000021,-0.00000105 ,0.00000029,-0.00000059,-0.00000100,-0.00000128,0.00000430,0.00000309, 0.00379809,-0.00280547,0.00425953,0.09394319,-0.10516562,0.17735371\\0 .00000033,0.00000003,0.00000009,0.00000137,-0.00000078,-0.00000061,-0. 00000010,0.00000011,0.00000009,0.00000085,0.00000007,0.00000019,0.0000 0091,-0.00000016,-0.00000004,0.00000163,0.00000054,0.00000079,0.000000 93,0.00000049,0.00000065,0.00000093,0.00000050,0.00000066,-0.00000048, -0.00000001,-0.00000006,-0.00000257,-0.00000022,-0.00000060,0.00000137 ,0.00000053,0.00000073,0.00000136,0.00000051,0.00000073,0.00000052,0.0 0000046,0.00000054,0.00000049,0.00000011,0.00000018,0.00000056,-0.0000 0014,-0.00000006,0.00000094,-0.00000036,-0.00000023,0.00000100,-0.0000 0057,-0.00000044,0.00000067,-0.00000058,-0.00000050,0.00000030,-0.0000 0032,-0.00000031,0.00000027,-0.00000014,-0.00000008,0.00000004,0.00000 008,0.00000009,-0.00000006,0.00000002,0.00000002,-0.00000010,0.,-0.000 00002,-0.00000051,-0.00000002,-0.00000011,-0.00000095,-0.00000007,-0.0 0000021,-0.00000100,-0.00000007,-0.00000023,-0.00000142,-0.00000014,-0 .00000033,-0.00000179,-0.00000015,-0.00000041,-0.00000174,-0.00000013, -0.00000041,-0.00000132,-0.00000011,-0.00000030,-0.00000223,-0.0000001 8,-0.00000049,0.00000149,0.00000054,0.00000077,0.00000143,0.00000051,0 .00000073,0.00000121,-0.00000036,-0.00000020,0.00000072,-0.00000076,-0 .00000068,-0.00000024,0.00000008,0.00000005,-0.00000004,-0.00000002,-0 .00000004,-0.00000071,-0.00000004,-0.00000015,-0.00000145,-0.00000012, -0.00000033,-0.00000204,-0.00000016,-0.00000046,-0.00000129,-0.0000001 0,-0.00000028,0.00000024,0.00000052,0.00000058,0.00000048,0.00000061,0 .00000071\\\@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 2 hours 45 minutes 16.6 seconds. Elapsed time: 0 days 0 hours 41 minutes 21.2 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 26 22:07:33 2023.