Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_water.com Output=isavuconazole_2113413_APF_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-13236.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= 13238. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=water) ---------------------------------------------------------------------- 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=1,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01025 SCF Done: E(RAPF) = -1753.54631877 A.U. after 19 cycles NFock= 19 Conv=0.64D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03668 -24.75986 -24.75982 -19.23434 -14.46907 Alpha occ. eigenvalues -- -14.40458 -14.40107 -14.38341 -14.36931 -10.32535 Alpha occ. eigenvalues -- -10.31254 -10.30257 -10.29594 -10.29023 -10.28677 Alpha occ. eigenvalues -- -10.28165 -10.27663 -10.27525 -10.27141 -10.26877 Alpha occ. eigenvalues -- -10.26142 -10.25817 -10.25525 -10.24754 -10.24681 Alpha occ. eigenvalues -- -10.24290 -10.23836 -10.23009 -10.22436 -10.20273 Alpha occ. eigenvalues -- -8.05169 -5.99800 -5.99428 -5.99216 -1.24888 Alpha occ. eigenvalues -- -1.24366 -1.11255 -1.09226 -1.01931 -0.93858 Alpha occ. eigenvalues -- -0.93587 -0.90653 -0.89228 -0.87174 -0.85395 Alpha occ. eigenvalues -- -0.85052 -0.82536 -0.79208 -0.79009 -0.76730 Alpha occ. eigenvalues -- -0.76048 -0.73687 -0.68797 -0.67524 -0.65117 Alpha occ. eigenvalues -- -0.64840 -0.63456 -0.62784 -0.61719 -0.60882 Alpha occ. eigenvalues -- -0.59125 -0.58056 -0.56620 -0.55853 -0.55189 Alpha occ. eigenvalues -- -0.54118 -0.53101 -0.51681 -0.51266 -0.50543 Alpha occ. eigenvalues -- -0.49040 -0.48423 -0.48071 -0.47372 -0.47024 Alpha occ. eigenvalues -- -0.46283 -0.45688 -0.45255 -0.44772 -0.44709 Alpha occ. eigenvalues -- -0.43930 -0.43687 -0.42863 -0.42571 -0.42228 Alpha occ. eigenvalues -- -0.41848 -0.39876 -0.39747 -0.38746 -0.38292 Alpha occ. eigenvalues -- -0.38006 -0.37624 -0.37275 -0.36146 -0.35188 Alpha occ. eigenvalues -- -0.34756 -0.33261 -0.32875 -0.32284 -0.31560 Alpha occ. eigenvalues -- -0.30710 -0.29775 -0.28728 -0.28129 -0.27032 Alpha occ. eigenvalues -- -0.26474 -0.24587 -0.19237 Alpha virt. eigenvalues -- -0.15567 -0.07476 -0.02626 -0.01800 -0.00168 Alpha virt. eigenvalues -- 0.00435 0.00843 0.01126 0.02720 0.03548 Alpha virt. eigenvalues -- 0.05002 0.06683 0.08823 0.09963 0.10510 Alpha virt. eigenvalues -- 0.10880 0.12196 0.12766 0.13835 0.14034 Alpha virt. eigenvalues -- 0.15142 0.15495 0.15661 0.16250 0.17059 Alpha virt. eigenvalues -- 0.17551 0.17635 0.17729 0.18720 0.18995 Alpha virt. eigenvalues -- 0.20106 0.20588 0.20910 0.21984 0.22467 Alpha virt. eigenvalues -- 0.23224 0.24050 0.24943 0.25585 0.26496 Alpha virt. eigenvalues -- 0.27364 0.28771 0.29325 0.29995 0.30424 Alpha virt. eigenvalues -- 0.32173 0.32604 0.33931 0.34939 0.35701 Alpha virt. eigenvalues -- 0.36415 0.37500 0.38636 0.40046 0.40508 Alpha virt. eigenvalues -- 0.41348 0.43006 0.44513 0.45461 0.46809 Alpha virt. eigenvalues -- 0.47553 0.48342 0.49318 0.49843 0.50016 Alpha virt. eigenvalues -- 0.50461 0.51495 0.52461 0.53281 0.53519 Alpha virt. eigenvalues -- 0.53972 0.54261 0.54361 0.55024 0.55425 Alpha virt. eigenvalues -- 0.55945 0.56536 0.57285 0.57688 0.58016 Alpha virt. eigenvalues -- 0.58739 0.58821 0.59333 0.59644 0.60073 Alpha virt. eigenvalues -- 0.60422 0.61284 0.61714 0.62393 0.62645 Alpha virt. eigenvalues -- 0.63922 0.64371 0.65011 0.65373 0.65606 Alpha virt. eigenvalues -- 0.66152 0.66664 0.66707 0.67339 0.68178 Alpha virt. eigenvalues -- 0.70183 0.70578 0.70644 0.71477 0.72315 Alpha virt. eigenvalues -- 0.72366 0.73140 0.73947 0.74851 0.75889 Alpha virt. eigenvalues -- 0.76062 0.77040 0.77504 0.77842 0.78617 Alpha virt. eigenvalues -- 0.78745 0.79253 0.79842 0.80049 0.80562 Alpha virt. eigenvalues -- 0.82095 0.82469 0.82687 0.83209 0.83685 Alpha virt. eigenvalues -- 0.84029 0.84579 0.86005 0.86126 0.86594 Alpha virt. eigenvalues -- 0.86918 0.87758 0.87996 0.88675 0.89070 Alpha virt. eigenvalues -- 0.89789 0.90337 0.90851 0.91394 0.92436 Alpha virt. eigenvalues -- 0.92945 0.94046 0.94351 0.95188 0.96395 Alpha virt. eigenvalues -- 0.96927 0.98018 0.98945 0.99491 1.00717 Alpha virt. eigenvalues -- 1.01562 1.02759 1.04370 1.05508 1.06047 Alpha 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3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017404 4 O 0.000000 0.000000 0.004224 0.008254 -0.000000 0.002692 5 H 0.000000 0.000000 -0.000150 0.000297 -0.000000 -0.000025 6 N 0.000000 -0.041120 -0.029840 0.000011 0.000000 -0.000000 7 N 0.000000 -0.047639 0.003003 -0.000046 -0.000000 -0.000007 8 N 0.000000 0.005381 -0.040469 0.000142 -0.000000 0.000022 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001021 10 N 0.891287 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404150 0.005513 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006024 0.391022 0.000686 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001918 -0.000733 0.000000 -0.001305 14 C 0.000000 0.000003 -0.000253 -0.009161 0.000013 -0.023903 15 C -0.000000 0.000003 0.000094 -0.042206 0.000501 -0.008971 16 C 0.000000 0.000005 0.000047 0.360315 0.005083 -0.000220 17 C 0.000000 0.000001 0.000000 -0.017413 -0.043831 0.000008 18 C -0.000000 0.000000 0.000000 0.006004 0.367465 -0.000014 19 C -0.000000 0.000000 0.000000 0.000060 -0.031129 0.000186 20 C 0.000000 -0.000000 -0.000004 0.003339 0.002733 0.000114 21 C -0.000000 -0.000000 0.000036 0.000596 0.000002 0.349502 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027003 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 0.000432 25 C 0.001081 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005064 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041141 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245978 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041210 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004656 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.657330 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507165 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.470633 0.000066 0.000000 -0.000001 34 H -0.000000 0.000000 0.000066 0.527203 -0.000132 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000132 0.544924 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.473121 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000193 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 -0.005411 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 0.000457 43 H -0.000000 0.000005 0.000981 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026182 0.000001 -0.000000 -0.000000 0.000092 -0.000021 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012091 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002880 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000198 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004479 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029769 9 N 0.003733 0.000019 0.000001 -0.000003 0.016003 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 -0.000039 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 0.374120 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029427 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006093 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 0.001296 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000036 -0.000809 22 C 0.002390 -0.000001 -0.000000 0.000000 -0.000311 0.000149 23 C 0.361283 0.004312 0.000005 0.000001 0.000573 0.000000 24 C -0.006595 -0.010055 -0.000163 -0.000157 -0.011395 0.000000 25 C -0.004590 -0.034662 0.002554 0.002759 -0.039229 0.000000 26 C 0.002290 0.374089 -0.026638 0.000465 0.004346 0.000000 27 C 0.000071 -0.029404 0.380115 0.003827 0.000426 -0.000000 28 C 0.000001 0.003266 -0.038800 -0.039677 0.003382 0.000000 29 C 0.000001 0.000500 0.003738 0.380689 -0.032039 0.000000 30 C -0.000165 0.004226 0.000537 -0.027075 0.377675 -0.000000 31 C 0.000000 -0.000193 -0.005250 -0.005411 -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 0.000457 37 H 0.434086 0.002347 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002347 0.521431 -0.004064 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004064 0.507707 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.509944 -0.004006 0.000000 41 H -0.000008 -0.000127 0.000014 -0.004006 0.510232 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488494 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016840 43 1 S 0.000971 2 F -0.000000 3 F 0.000126 4 O -0.001366 5 H -0.000275 6 N 0.000109 7 N 0.002490 8 N -0.036182 9 N -0.000023 10 N 0.000000 11 C -0.000211 12 C -0.000938 13 C 0.387465 14 C -0.039832 15 C 0.005720 16 C 0.000007 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000017 21 C -0.002661 22 C 0.001059 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 0.000981 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 -0.016840 43 H 0.498506 Mulliken charges: 1 1 S 0.419109 2 F -0.298881 3 F -0.306987 4 O -0.565332 5 H 0.358185 6 N -0.518038 7 N -0.288854 8 N -0.298478 9 N -0.502234 10 N -0.534366 11 C 0.185824 12 C 0.284971 13 C -0.073669 14 C 0.148702 15 C -0.016391 16 C -0.232549 17 C 0.344568 18 C -0.228461 19 C -0.189767 20 C 0.306883 21 C -0.075286 22 C 0.052228 23 C -0.354206 24 C 0.291821 25 C 0.053883 26 C -0.152674 27 C -0.115629 28 C 0.045712 29 C -0.110380 30 C -0.135776 31 C 0.287983 32 H 0.166281 33 H 0.193339 34 H 0.163583 35 H 0.154241 36 H 0.212042 37 H 0.231416 38 H 0.168301 39 H 0.179845 40 H 0.178247 41 H 0.174501 42 H 0.195523 43 H 0.200770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.419109 2 F -0.298881 3 F -0.306987 4 O -0.207147 6 N -0.518038 7 N -0.288854 8 N -0.298478 9 N -0.502234 10 N -0.534366 11 C 0.352105 12 C 0.478310 13 C 0.322624 14 C 0.148702 15 C -0.016391 16 C -0.068966 17 C 0.344568 18 C -0.074220 19 C -0.189767 20 C 0.306883 21 C 0.136756 22 C 0.052228 23 C -0.122790 24 C 0.291821 25 C 0.053883 26 C 0.015627 27 C 0.064216 28 C 0.045712 29 C 0.067867 30 C 0.038725 31 C 0.287983 Electronic spatial extent (au): = 101942.3465 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3628 Y= -9.5034 Z= 6.1467 Tot= 11.3237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5519 YY= -317.4149 ZZ= -185.4786 XY= -8.8473 XZ= 39.2562 YZ= -40.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9299 YY= -88.9331 ZZ= 43.0032 XY= -8.8473 XZ= 39.2562 YZ= -40.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.2043 YYY= -5664.6807 ZZZ= -5221.4783 XYY= -537.0158 XXY= -1395.8756 XXZ= -1150.0720 XZZ= 75.2451 YZZ= -2362.5214 YYZ= -2077.1931 XYZ= 200.7969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7800.9395 YYYY= -81026.8719 ZZZZ= -111407.2601 XXXY= -8335.7384 XXXZ= -5407.2053 YYYX= -10312.0435 YYYZ= -38288.3723 ZZZX= -820.8456 ZZZY= -52562.5294 XXYY= -12379.6767 XXZZ= -12434.0318 YYZZ= -36245.3754 XXYZ= -9005.5948 YYXZ= -919.3176 ZZXY= 70.6342 N-N= 2.800969924459D+03 E-N=-9.706759636739D+03 KE= 1.741026203248D+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 -0.001580679 0.001704680 0.005253371 2 9 -0.001946619 -0.003067428 -0.003215191 3 9 0.003298388 0.003000842 0.002967420 4 8 -0.002617861 0.002279822 0.000003279 5 1 0.002727567 -0.001048671 -0.000353670 6 7 0.000364902 0.001594121 -0.002541951 7 7 -0.000012906 -0.001927726 -0.000363549 8 7 -0.000536036 -0.002292175 -0.001721656 9 7 -0.000655281 0.000213894 0.002928847 10 7 -0.000311014 0.000474135 0.001099636 11 6 0.000889347 0.001628096 -0.003522355 12 6 -0.001398970 0.000464167 0.006017494 13 6 0.001049257 0.000746325 0.004197475 14 6 -0.002183013 -0.005106708 -0.001760435 15 6 0.003068406 0.000690327 0.003048095 16 6 0.000676286 -0.001485232 -0.001768552 17 6 0.000885554 0.003747102 0.003465328 18 6 -0.001102785 -0.007069270 0.000131721 19 6 0.003357060 0.015497699 0.002716187 20 6 -0.007400737 -0.009794677 -0.007326252 21 6 0.000055772 0.000041059 0.002173083 22 6 0.000553122 -0.003505473 -0.002144782 23 6 0.002172251 -0.003913014 -0.006897037 24 6 0.000054883 0.006511115 -0.000929900 25 6 -0.000334003 0.000338109 0.000764966 26 6 0.000424171 -0.002111326 -0.000467287 27 6 -0.000296382 -0.000791265 0.001688532 28 6 0.000364883 -0.000750732 -0.001168933 29 6 -0.000265861 0.002419067 0.000080954 30 6 0.000021788 0.000458329 -0.000213726 31 6 0.000496344 -0.000619881 -0.001803885 32 1 0.000086689 0.000087104 -0.000085963 33 1 0.000123711 0.000610375 0.000322624 34 1 -0.000445253 0.000162353 0.001061668 35 1 0.000113539 0.000034933 -0.000682142 36 1 0.000390026 0.000196333 -0.000001737 37 1 0.000304241 -0.000148137 -0.000389117 38 1 -0.000298603 0.000678153 0.000477053 39 1 0.000199966 -0.000197933 -0.000808752 40 1 0.000182082 -0.000316984 -0.000578277 41 1 -0.000291564 0.000329114 0.000797483 42 1 0.000134977 -0.000595920 0.000368352 43 1 -0.000317645 0.000835300 -0.000818416 ------------------------------------------------------------------- Cartesian Forces: Max 0.015497699 RMS 0.002746987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009281083 RMS 0.001456153 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=-1.79302487D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03756639 RMS(Int)= 0.00060712 Iteration 2 RMS(Cart)= 0.00095262 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00190 0.00000 -0.00682 -0.00682 3.35533 R2 3.21325 -0.00608 0.00000 -0.01703 -0.01703 3.19622 R3 2.53268 0.00475 0.00000 0.00828 0.00828 2.54096 R4 2.56648 0.00534 0.00000 0.00998 0.00998 2.57646 R5 1.83319 -0.00251 0.00000 -0.00470 -0.00470 1.82849 R6 2.67100 -0.00121 0.00000 -0.00276 -0.00276 2.66824 R7 2.56896 0.00014 0.00000 0.00066 0.00066 2.56962 R8 2.48814 0.00467 0.00000 0.00756 0.00756 2.49570 R9 2.55593 0.00139 0.00000 0.00218 0.00218 2.55811 R10 2.49439 0.00050 0.00000 0.00088 0.00088 2.49527 R11 2.55234 -0.00314 0.00000 -0.00598 -0.00598 2.54636 R12 2.71914 0.00164 0.00000 0.00411 0.00411 2.72325 R13 2.52694 0.00146 0.00000 0.00259 0.00260 2.52954 R14 2.54292 -0.00339 0.00000 -0.00596 -0.00596 2.53696 R15 2.19652 0.00124 0.00000 0.00098 0.00098 2.19749 R16 2.04435 0.00013 0.00000 0.00036 0.00036 2.04471 R17 2.04267 -0.00037 0.00000 -0.00102 -0.00102 2.04165 R18 2.92456 0.00013 0.00000 0.00048 0.00048 2.92504 R19 2.05777 -0.00049 0.00000 -0.00140 -0.00140 2.05637 R20 2.06832 -0.00116 0.00000 -0.00336 -0.00336 2.06496 R21 2.96934 0.00031 0.00000 0.00119 0.00119 2.97053 R22 2.78820 -0.00005 0.00000 -0.00015 -0.00015 2.78805 R23 2.64325 -0.00073 0.00000 -0.00191 -0.00195 2.64131 R24 2.63842 0.00104 0.00000 0.00233 0.00233 2.64075 R25 2.62351 -0.00032 0.00000 -0.00107 -0.00110 2.62241 R26 2.04821 -0.00022 0.00000 -0.00061 -0.00061 2.04760 R27 2.64528 0.00069 0.00000 0.00143 0.00143 2.64671 R28 2.58918 0.00609 0.00000 0.01221 0.01224 2.60142 R29 2.05761 0.00033 0.00000 0.00095 0.00095 2.05856 R30 2.57496 0.00234 0.00000 0.00480 0.00483 2.57979 R31 2.62193 -0.00247 0.00000 -0.00516 -0.00516 2.61677 R32 2.05004 0.00020 0.00000 0.00055 0.00055 2.05059 R33 2.63468 0.00449 0.00000 0.00958 0.00958 2.64426 R34 2.04412 -0.00014 0.00000 -0.00040 -0.00040 2.04371 R35 2.78136 -0.00012 0.00000 -0.00034 -0.00034 2.78102 R36 2.64824 0.00058 0.00000 0.00127 0.00127 2.64951 R37 2.64912 0.00098 0.00000 0.00214 0.00214 2.65126 R38 2.61902 -0.00044 0.00000 -0.00090 -0.00090 2.61812 R39 2.05199 -0.00077 0.00000 -0.00216 -0.00216 2.04983 R40 2.64863 0.00070 0.00000 0.00155 0.00155 2.65018 R41 2.05082 -0.00052 0.00000 -0.00146 -0.00146 2.04935 R42 2.64891 0.00068 0.00000 0.00149 0.00149 2.65040 R43 2.70280 -0.00073 0.00000 -0.00178 -0.00178 2.70101 R44 2.61872 -0.00092 0.00000 -0.00192 -0.00192 2.61679 R45 2.05103 -0.00042 0.00000 -0.00117 -0.00117 2.04986 R46 2.04980 -0.00045 0.00000 -0.00125 -0.00125 2.04855 A1 1.55201 -0.00029 0.00000 -0.00175 -0.00178 1.55023 A2 1.88766 0.00276 0.00000 0.01705 0.01705 1.90471 A3 1.78530 0.00115 0.00000 0.00660 0.00660 1.79190 A4 1.78219 0.00226 0.00000 0.00840 0.00841 1.79060 A5 1.91404 -0.00018 0.00000 -0.00168 -0.00169 1.91236 A6 2.10557 0.00158 0.00000 0.00681 0.00681 2.11239 A7 2.26280 -0.00140 0.00000 -0.00503 -0.00503 2.25777 A8 1.96190 -0.00174 0.00000 -0.00650 -0.00650 1.95540 A9 2.01567 -0.00261 0.00000 -0.01062 -0.01061 2.00505 A10 2.14806 0.00134 0.00000 0.00551 0.00551 2.15357 A11 2.11943 0.00127 0.00000 0.00511 0.00511 2.12454 A12 1.92754 -0.00062 0.00000 -0.00270 -0.00271 1.92484 A13 2.21295 0.00089 0.00000 0.00492 0.00492 2.21787 A14 2.14270 -0.00027 0.00000 -0.00222 -0.00222 2.14048 A15 1.96869 -0.00184 0.00000 -0.00824 -0.00824 1.96046 A16 1.87358 0.00078 0.00000 0.00493 0.00494 1.87853 A17 1.91111 0.00030 0.00000 -0.00081 -0.00081 1.91030 A18 1.91851 0.00049 0.00000 0.00311 0.00312 1.92163 A19 1.87915 0.00075 0.00000 0.00322 0.00321 1.88236 A20 1.91263 -0.00047 0.00000 -0.00225 -0.00226 1.91037 A21 1.83454 -0.00006 0.00000 0.00035 0.00039 1.83493 A22 1.94173 0.00020 0.00000 0.00770 0.00769 1.94941 A23 1.95143 0.00101 0.00000 0.01015 0.01014 1.96157 A24 1.92831 0.00029 0.00000 -0.00224 -0.00229 1.92602 A25 1.95608 -0.00145 0.00000 -0.01422 -0.01423 1.94184 A26 1.85374 0.00002 0.00000 -0.00170 -0.00180 1.85194 A27 2.09089 -0.00079 0.00000 -0.00268 -0.00267 2.08822 A28 2.11717 0.00168 0.00000 0.00712 0.00713 2.12430 A29 2.07333 -0.00089 0.00000 -0.00436 -0.00437 2.06896 A30 2.08784 -0.00099 0.00000 -0.00617 -0.00626 2.08158 A31 2.12868 -0.00002 0.00000 0.00050 0.00046 2.12914 A32 2.06364 0.00104 0.00000 0.00714 0.00710 2.07075 A33 2.07147 -0.00151 0.00000 -0.00489 -0.00497 2.06651 A34 2.09116 0.00028 0.00000 0.00217 0.00210 2.09326 A35 2.11837 0.00126 0.00000 0.00409 0.00402 2.12239 A36 2.03853 0.00350 0.00000 0.01619 0.01618 2.05471 A37 2.08352 -0.00190 0.00000 -0.00837 -0.00848 2.07504 A38 2.15815 -0.00155 0.00000 -0.00619 -0.00629 2.15186 A39 2.15683 -0.00928 0.00000 -0.03552 -0.03539 2.12144 A40 2.07714 -0.00271 0.00000 -0.01098 -0.01100 2.06613 A41 2.11906 -0.00369 0.00000 -0.01485 -0.01488 2.10418 A42 2.08591 0.00641 0.00000 0.02606 0.02611 2.11202 A43 2.23282 0.00029 0.00000 0.00134 0.00131 2.23414 A44 2.04609 -0.00028 0.00000 -0.00143 -0.00146 2.04463 A45 2.00416 -0.00001 0.00000 0.00028 0.00025 2.00441 A46 1.96393 0.00157 0.00000 0.00619 0.00617 1.97010 A47 2.18896 0.00012 0.00000 0.00034 0.00032 2.18928 A48 2.12930 -0.00170 0.00000 -0.00694 -0.00696 2.12234 A49 1.94528 0.00096 0.00000 0.00397 0.00395 1.94923 A50 2.10203 -0.00095 0.00000 -0.00490 -0.00490 2.09714 A51 2.23580 -0.00001 0.00000 0.00088 0.00088 2.23669 A52 2.00157 -0.00049 0.00000 -0.00184 -0.00185 1.99971 A53 2.08922 0.00117 0.00000 0.00460 0.00460 2.09382 A54 2.19232 -0.00067 0.00000 -0.00270 -0.00270 2.18962 A55 2.12703 -0.00138 0.00000 -0.00558 -0.00558 2.12146 A56 2.08094 0.00035 0.00000 0.00132 0.00132 2.08226 A57 2.07522 0.00103 0.00000 0.00426 0.00426 2.07947 A58 2.10845 -0.00068 0.00000 -0.00277 -0.00278 2.10567 A59 2.10348 0.00078 0.00000 0.00410 0.00410 2.10757 A60 2.07123 -0.00010 0.00000 -0.00131 -0.00131 2.06991 A61 2.09237 -0.00069 0.00000 -0.00275 -0.00275 2.08961 A62 2.10196 -0.00035 0.00000 -0.00293 -0.00293 2.09903 A63 2.08886 0.00104 0.00000 0.00569 0.00569 2.09454 A64 2.08964 0.00158 0.00000 0.00652 0.00652 2.09617 A65 2.09481 -0.00057 0.00000 -0.00240 -0.00240 2.09241 A66 2.09873 -0.00101 0.00000 -0.00412 -0.00412 2.09460 A67 2.09374 -0.00110 0.00000 -0.00478 -0.00477 2.08896 A68 2.08823 0.00111 0.00000 0.00583 0.00583 2.09406 A69 2.10121 -0.00000 0.00000 -0.00105 -0.00105 2.10016 A70 2.10695 -0.00014 0.00000 -0.00047 -0.00047 2.10647 A71 2.07305 0.00088 0.00000 0.00525 0.00525 2.07831 A72 2.10319 -0.00074 0.00000 -0.00478 -0.00478 2.09841 A73 3.13997 0.00011 0.00000 0.00608 0.00608 3.14606 A74 3.14125 0.00001 0.00000 0.00035 0.00035 3.14160 D1 -0.00381 -0.00012 0.00000 -0.00844 -0.00843 -0.01224 D2 3.09026 -0.00037 0.00000 -0.01851 -0.01856 3.07169 D3 -0.00398 0.00018 0.00000 0.01099 0.01097 0.00699 D4 3.12623 0.00013 0.00000 0.00650 0.00649 3.13272 D5 -2.91536 -0.00039 0.00000 0.00489 0.00489 -2.91047 D6 -0.82793 0.00002 0.00000 0.00652 0.00649 -0.82144 D7 1.24156 0.00084 0.00000 0.01622 0.01625 1.25781 D8 0.00326 -0.00010 0.00000 -0.00328 -0.00326 0.00000 D9 3.13743 -0.00007 0.00000 -0.00240 -0.00240 3.13503 D10 -0.00592 0.00005 0.00000 0.00184 0.00185 -0.00407 D11 3.13374 0.00017 0.00000 0.00616 0.00618 3.13992 D12 -0.00440 -0.00006 0.00000 -0.00184 -0.00185 -0.00625 D13 -3.10779 -0.00006 0.00000 -0.00427 -0.00428 -3.11207 D14 0.00069 0.00009 0.00000 0.00321 0.00320 0.00389 D15 -3.13361 0.00006 0.00000 0.00235 0.00235 -3.13126 D16 0.00688 -0.00000 0.00000 -0.00008 -0.00008 0.00680 D17 -3.13288 -0.00012 0.00000 -0.00420 -0.00419 -3.13707 D18 3.10578 0.00009 0.00000 0.00298 0.00297 3.10875 D19 -0.03398 -0.00003 0.00000 -0.00114 -0.00114 -0.03512 D20 1.78485 0.00001 0.00000 0.00070 0.00070 1.78555 D21 -0.33109 0.00001 0.00000 -0.00144 -0.00143 -0.33253 D22 -2.40616 -0.00004 0.00000 -0.00114 -0.00113 -2.40730 D23 -1.31001 -0.00004 0.00000 -0.00243 -0.00244 -1.31245 D24 2.85723 -0.00004 0.00000 -0.00457 -0.00457 2.85266 D25 0.78216 -0.00009 0.00000 -0.00427 -0.00427 0.77789 D26 0.01084 0.00003 0.00000 0.00334 0.00331 0.01416 D27 -3.08508 0.00022 0.00000 0.01282 0.01279 -3.07228 D28 -0.01428 0.00013 0.00000 0.00541 0.00539 -0.00889 D29 3.14008 0.00006 0.00000 0.00027 0.00023 3.14031 D30 1.14233 -0.00014 0.00000 -0.00266 -0.00267 1.13966 D31 -0.95401 -0.00049 0.00000 -0.01086 -0.01084 -0.96486 D32 -3.01762 0.00022 0.00000 0.00187 0.00187 -3.01575 D33 -3.05064 -0.00002 0.00000 0.00033 0.00032 -3.05032 D34 1.13621 -0.00037 0.00000 -0.00787 -0.00785 1.12835 D35 -0.92740 0.00034 0.00000 0.00487 0.00486 -0.92254 D36 -0.96816 0.00013 0.00000 0.00130 0.00129 -0.96686 D37 -3.06450 -0.00022 0.00000 -0.00690 -0.00688 -3.07138 D38 1.15508 0.00049 0.00000 0.00583 0.00583 1.16091 D39 -0.06835 0.00064 0.00000 0.06711 0.06711 -0.00124 D40 3.13839 0.00063 0.00000 0.06580 0.06580 -3.07900 D41 1.96239 0.00086 0.00000 0.07085 0.07086 2.03325 D42 -1.11406 0.00085 0.00000 0.06955 0.06955 -1.04451 D43 -2.19563 -0.00072 0.00000 0.05129 0.05129 -2.14434 D44 1.01111 -0.00073 0.00000 0.04999 0.04998 1.06108 D45 0.11940 -0.00022 0.00000 0.00670 0.00667 0.12608 D46 -3.00547 -0.00047 0.00000 -0.00796 -0.00798 -3.01344 D47 -1.93535 0.00016 0.00000 0.00893 0.00896 -1.92639 D48 1.22297 -0.00010 0.00000 -0.00573 -0.00569 1.21728 D49 2.24049 0.00063 0.00000 0.02100 0.02098 2.26148 D50 -0.88438 0.00038 0.00000 0.00635 0.00634 -0.87804 D51 -3.10331 -0.00014 0.00000 -0.00755 -0.00755 -3.11086 D52 -0.04668 0.00036 0.00000 0.01347 0.01345 -0.03322 D53 -0.02523 -0.00003 0.00000 -0.00585 -0.00585 -0.03108 D54 3.03141 0.00047 0.00000 0.01516 0.01515 3.04656 D55 0.06554 -0.00004 0.00000 -0.00238 -0.00239 0.06315 D56 -3.12508 0.00013 0.00000 0.00259 0.00257 -3.12251 D57 -3.01155 -0.00005 0.00000 -0.00372 -0.00375 -3.01530 D58 0.08102 0.00011 0.00000 0.00124 0.00121 0.08223 D59 -3.13714 -0.00033 0.00000 -0.01425 -0.01417 3.13187 D60 -0.06654 0.00027 0.00000 0.00804 0.00806 -0.05848 D61 0.08625 -0.00077 0.00000 -0.03419 -0.03418 0.05208 D62 -3.12633 -0.00017 0.00000 -0.01190 -0.01194 -3.13827 D63 -3.11421 0.00055 0.00000 0.01970 0.01975 -3.09446 D64 0.10723 -0.00005 0.00000 -0.00187 -0.00184 0.10539 D65 0.09916 0.00001 0.00000 -0.00256 -0.00254 0.09661 D66 -2.96259 -0.00058 0.00000 -0.02413 -0.02413 -2.98672 D67 -0.04212 -0.00009 0.00000 -0.00303 -0.00303 -0.04514 D68 3.01588 0.00052 0.00000 0.01950 0.01954 3.03542 D69 3.04383 0.00030 0.00000 0.00904 0.00900 3.05283 D70 -0.04752 0.00009 0.00000 0.00380 0.00379 -0.04373 D71 0.07647 0.00009 0.00000 0.00308 0.00307 0.07953 D72 -3.11690 -0.00009 0.00000 -0.00754 -0.00753 -3.12443 D73 -3.08151 0.00033 0.00000 0.01743 0.01742 -3.06409 D74 0.00831 0.00015 0.00000 0.00680 0.00682 0.01513 D75 0.01123 -0.00020 0.00000 -0.01185 -0.01186 -0.00063 D76 3.13918 -0.00010 0.00000 -0.00629 -0.00631 3.13287 D77 -3.11789 -0.00014 0.00000 -0.00689 -0.00689 -3.12477 D78 0.01007 -0.00004 0.00000 -0.00133 -0.00134 0.00873 D79 -3.04736 0.00000 0.00000 -0.00003 -0.00003 -3.04739 D80 0.09332 0.00001 0.00000 0.00014 0.00014 0.09346 D81 0.10850 -0.00008 0.00000 -0.00580 -0.00580 0.10270 D82 -3.03401 -0.00008 0.00000 -0.00563 -0.00563 -3.03964 D83 -3.13789 -0.00002 0.00000 -0.00074 -0.00074 -3.13863 D84 0.01312 -0.00005 0.00000 -0.00245 -0.00245 0.01066 D85 0.00460 -0.00002 0.00000 -0.00091 -0.00090 0.00370 D86 -3.12757 -0.00006 0.00000 -0.00262 -0.00262 -3.13019 D87 3.13805 0.00003 0.00000 0.00120 0.00120 3.13925 D88 -0.00296 0.00003 0.00000 0.00146 0.00147 -0.00149 D89 -0.00442 0.00003 0.00000 0.00135 0.00135 -0.00307 D90 3.13775 0.00004 0.00000 0.00162 0.00162 3.13938 D91 -0.00150 -0.00000 0.00000 -0.00013 -0.00013 -0.00163 D92 -3.13986 -0.00002 0.00000 -0.00065 -0.00064 -3.14050 D93 3.13085 0.00004 0.00000 0.00158 0.00158 3.13243 D94 -0.00751 0.00003 0.00000 0.00106 0.00106 -0.00645 D95 -0.00185 0.00002 0.00000 0.00074 0.00074 -0.00112 D96 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D97 3.13653 0.00003 0.00000 0.00123 0.00123 3.13776 D98 -0.00332 0.00001 0.00000 0.00050 0.00050 -0.00282 D99 0.00203 -0.00001 0.00000 -0.00029 -0.00029 0.00174 D100 -3.14030 -0.00001 0.00000 -0.00065 -0.00065 -3.14094 D101 -3.14131 0.00001 0.00000 0.00044 0.00044 -3.14086 D102 -0.00045 0.00000 0.00000 0.00009 0.00009 -0.00036 D103 0.00114 -0.00002 0.00000 -0.00077 -0.00077 0.00037 D104 -3.14105 -0.00002 0.00000 -0.00104 -0.00104 3.14110 D105 -3.13971 -0.00001 0.00000 -0.00041 -0.00041 -3.14012 D106 0.00129 -0.00002 0.00000 -0.00068 -0.00068 0.00061 Item Value Threshold Converged? Maximum Force 0.009281 0.000002 NO RMS Force 0.001456 0.000001 NO Maximum Displacement 0.192831 0.000006 NO RMS Displacement 0.037837 0.000004 NO Predicted change in Energy=-9.287780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188166 5.336959 7.728474 2 9 0 -0.374628 7.439611 1.471581 3 9 0 3.036424 10.158784 4.732311 4 8 0 2.697029 5.921212 5.026842 5 1 0 1.747234 5.739143 4.995544 6 7 0 5.169409 6.095722 1.631435 7 7 0 4.927447 8.148296 2.543493 8 7 0 4.743786 7.188546 3.480311 9 7 0 1.860929 7.713453 8.747111 10 7 0 -0.094531 9.164210 15.949164 11 6 0 5.182100 7.444072 1.455932 12 6 0 4.887207 5.973458 2.915793 13 6 0 4.400907 7.531075 4.837449 14 6 0 2.897763 7.314516 5.136701 15 6 0 2.015281 8.111547 4.108623 16 6 0 1.171104 7.416976 3.237671 17 6 0 0.423118 8.126084 2.308454 18 6 0 0.440233 9.525940 2.266819 19 6 0 1.315028 10.180938 3.103939 20 6 0 2.104189 9.500749 3.986121 21 6 0 2.538239 7.830584 6.471293 22 6 0 2.183778 7.107713 7.597927 23 6 0 1.767190 5.491025 9.359351 24 6 0 1.633151 6.832487 9.734190 25 6 0 1.265832 7.311192 11.076458 26 6 0 1.129615 6.429433 12.157994 27 6 0 0.779585 6.900112 13.413150 28 6 0 0.561041 8.272001 13.605332 29 6 0 0.697781 9.163336 12.531124 30 6 0 1.047299 8.681923 11.280684 31 6 0 0.199661 8.761296 14.898752 32 1 0 5.389406 7.919015 0.506089 33 1 0 4.779785 5.054996 3.474491 34 1 0 1.124494 6.334512 3.224869 35 1 0 -0.269787 10.042016 1.621674 36 1 0 2.545466 8.907520 6.604180 37 1 0 1.621446 4.609359 9.968481 38 1 0 1.302743 5.366058 12.031933 39 1 0 0.676916 6.212697 14.245615 40 1 0 0.528868 10.224153 12.682115 41 1 0 1.154944 9.362961 10.444173 42 1 0 4.666149 8.575220 4.990924 43 1 0 4.973200 6.905100 5.526433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080803 0.000000 3 F 5.739906 5.446241 0.000000 4 O 2.810535 4.937661 4.261332 0.000000 5 H 2.797335 4.451090 4.611347 0.967595 0.000000 6 N 6.829160 5.706833 5.538369 4.203797 4.812033 7 N 6.503177 5.455569 3.522635 4.012692 4.682983 8 N 5.292112 5.504198 3.647588 2.861312 3.657324 9 N 2.606228 7.616170 4.845622 4.213264 4.240882 10 N 9.350844 14.582630 11.688021 11.730599 11.623466 11 C 7.262806 5.556752 4.765317 4.609347 5.218615 12 C 5.554445 5.649979 4.923625 3.042391 3.773553 13 C 4.250693 5.843215 2.962722 2.351750 3.205931 14 C 3.336397 4.915008 2.876215 1.411970 1.955874 15 C 4.564159 3.621761 2.371265 2.470925 2.546915 16 C 5.052544 2.347099 3.637427 2.786914 2.497432 17 C 6.345962 1.344619 4.103208 4.173939 3.830303 18 C 7.101585 2.376798 3.635843 5.070003 4.847063 19 C 6.753727 3.610320 2.369660 4.873679 4.847114 20 C 5.599054 4.088488 1.363404 3.774605 3.911014 21 C 2.814466 5.799550 2.948349 2.399449 2.679113 22 C 1.775565 6.647384 4.271743 2.877792 2.972532 23 C 1.691365 8.402458 6.693910 4.451999 4.370901 24 C 2.562721 8.524698 6.168647 4.911352 4.864481 25 C 3.994657 9.744807 7.175791 6.370104 6.299254 26 C 4.683446 10.838940 8.525534 7.319043 7.222094 27 C 6.061607 12.009343 9.543019 8.658232 8.552209 28 C 6.767530 12.198207 9.403083 9.147630 9.052672 29 C 6.318848 11.244322 8.202539 8.415616 8.343345 30 C 5.010843 9.989180 7.001351 7.032330 6.975159 31 C 8.191039 13.504280 10.646911 10.571543 10.469094 32 H 8.311305 5.863966 5.330483 5.628261 6.178387 33 H 4.989224 6.022127 5.538056 2.738247 3.460928 34 H 4.733812 2.557857 4.533532 2.427095 1.969152 35 H 8.091483 2.608836 4.541005 6.113770 5.828042 36 H 3.760399 6.084840 2.304472 3.380680 3.641908 37 H 2.422438 9.175618 7.759881 5.224714 5.101210 38 H 4.393697 10.891934 8.902828 7.164044 7.060278 39 H 6.747141 12.875830 10.566069 9.442012 9.323821 40 H 7.153774 11.586459 8.336155 9.045409 8.982377 41 H 4.965003 9.303025 6.066190 6.600843 6.570420 42 H 4.911305 6.251785 2.287041 3.304918 4.069818 43 H 3.881297 6.732517 3.868874 2.529541 3.471045 6 7 8 9 10 6 N 0.000000 7 N 2.259083 0.000000 8 N 2.189467 1.353692 0.000000 9 N 8.012237 6.933794 6.027070 0.000000 10 N 15.560272 14.351459 13.519795 7.602505 0.000000 11 C 1.359784 1.320442 2.086989 8.016485 15.519519 12 C 1.320667 2.206841 1.347475 6.796338 14.313189 13 C 3.595742 2.433196 1.441081 4.665856 12.097368 14 C 4.351176 3.396989 2.483404 3.777464 11.370336 15 C 4.488713 3.306312 2.948126 4.658097 12.073020 16 C 4.506901 3.889322 3.588191 5.560368 12.893282 17 C 5.206535 4.510512 4.573882 6.610134 13.689947 18 C 5.876668 4.702079 5.045448 6.877331 13.697569 19 C 5.806334 4.182739 4.566448 6.183193 12.962268 20 C 5.151149 3.446896 3.545363 5.091230 12.168074 21 C 5.775555 4.608348 3.771289 2.377355 9.926735 22 C 6.748122 5.844471 4.849220 1.338573 8.897361 23 C 8.465308 7.968955 6.804764 2.307122 7.770709 24 C 8.871448 8.018096 6.993842 1.342501 6.859134 25 C 10.291926 9.323072 8.355397 2.437583 5.387720 26 C 11.280060 10.479344 9.430835 3.717210 4.832237 27 C 12.598667 11.700947 10.698568 4.858266 3.510212 28 C 13.013357 11.893069 11.008418 5.060039 2.592173 29 C 12.174109 10.893721 10.108766 4.215902 3.508669 30 C 10.806861 9.574906 8.760137 2.831770 4.830226 31 C 14.416151 13.243118 12.389649 6.457591 1.162864 32 H 2.153880 2.101663 3.129921 8.966987 16.435104 33 H 2.152156 3.233739 2.133862 6.586929 14.009356 34 H 4.354009 4.268084 3.727452 5.739249 13.092017 35 H 6.719984 5.607777 6.060753 7.793202 14.355425 36 H 6.286452 4.768588 4.188799 2.546869 9.714124 37 H 9.181702 8.864771 7.648370 3.344323 7.711018 38 H 11.119976 10.531373 9.396407 4.075768 5.632320 39 H 13.390807 12.599731 11.549176 5.821314 3.494086 40 H 12.676596 11.244925 10.566628 4.854097 3.490804 41 H 10.220329 8.839001 8.130389 2.469678 5.648506 42 H 4.205634 2.498092 2.052034 4.766638 11.962191 43 H 3.983039 3.231959 2.078361 4.551091 11.807574 11 12 13 14 15 11 C 0.000000 12 C 2.093050 0.000000 13 C 3.471669 2.520995 0.000000 14 C 4.333940 3.269367 1.547866 0.000000 15 C 4.184619 3.773888 2.561122 1.571934 0.000000 16 C 4.389011 3.999597 3.606097 2.568690 1.397720 17 C 4.882606 4.993070 4.751069 3.844671 2.403290 18 C 5.241853 5.728602 5.125872 4.377908 2.805981 19 C 5.016035 5.522567 4.421479 3.854030 2.404605 20 C 4.483895 4.618720 3.143134 2.594843 1.397424 21 C 5.682714 4.648457 2.495733 1.475371 2.436111 22 C 6.843038 5.524260 3.565829 2.571026 3.634737 23 C 8.828365 7.175423 5.616571 4.736464 5.873570 24 C 9.027659 7.603772 5.668030 4.792546 5.781783 25 C 10.387941 9.027754 6.985863 6.159864 7.053578 26 C 11.488527 9.987276 8.093537 7.294400 8.270809 27 C 12.753551 11.310427 9.330313 8.553245 9.464076 28 C 13.024882 11.758625 9.600485 8.837123 9.608748 29 C 12.071655 10.962719 8.693104 7.933192 8.589562 30 C 10.731011 9.594377 7.354347 6.560681 7.259529 31 C 14.396846 13.165730 10.972408 10.230863 10.961092 32 H 1.082011 3.137525 4.459630 5.293040 4.939640 33 H 3.153431 1.080397 2.851696 3.377925 4.169785 34 H 4.563379 3.792611 3.842793 2.785677 2.175402 35 H 6.041511 6.694960 6.201726 5.461506 3.890136 36 H 5.966403 5.262762 2.908367 2.194372 2.672540 37 H 9.652841 7.890905 6.526049 5.682689 6.838008 38 H 11.455101 9.814343 8.126901 7.340626 8.415714 39 H 13.615761 12.089196 10.203912 9.440258 10.399781 40 H 12.466298 11.508456 9.153368 8.426797 8.954177 41 H 10.034370 9.060630 6.732565 5.950025 6.515013 42 H 3.747248 3.335297 1.088186 2.176652 2.832057 43 H 4.111338 2.773228 1.092731 2.151034 3.494994 16 17 18 19 20 16 C 0.000000 17 C 1.387718 0.000000 18 C 2.434021 1.400580 0.000000 19 C 2.770936 2.377126 1.376612 0.000000 20 C 2.402694 2.744134 2.392778 1.365165 0.000000 21 C 3.535031 4.678706 4.995345 4.284797 3.025547 22 C 4.486979 5.667056 6.108067 5.513199 4.333370 23 C 6.445120 7.646255 8.267126 7.831342 6.712902 24 C 6.539103 7.634077 8.027414 7.434618 6.354667 25 C 7.840073 8.846023 9.121210 8.473425 7.467924 26 C 8.974916 10.019541 10.387442 9.802248 8.784206 27 C 10.196117 11.177851 11.456475 10.831913 9.868473 28 C 10.420731 11.298662 11.408279 10.700083 9.819386 29 C 9.467950 10.278828 10.273937 9.502016 8.666539 30 C 8.142817 9.011075 9.073624 8.317324 7.416073 31 C 11.778443 12.608293 12.657342 11.932185 11.102231 32 H 5.050511 5.287288 5.493332 5.335324 5.040353 33 H 4.319446 5.456351 6.346616 6.198156 5.213952 34 H 1.083543 2.131074 3.401660 3.853041 3.400642 35 H 3.402711 2.150018 1.089345 2.174408 3.394015 36 H 3.929882 4.854716 4.860777 3.922659 2.720456 37 H 7.306800 8.513482 9.213232 8.846373 7.742569 38 H 9.031203 10.145813 10.649225 10.143584 9.081468 39 H 11.084644 12.092199 12.430815 11.844453 10.867640 40 H 9.873714 10.584230 10.439049 9.610482 8.867088 41 H 7.464636 8.261680 8.210146 7.387404 6.528896 42 H 4.078083 5.039908 5.116931 4.167619 2.903423 43 H 4.467256 5.705211 6.167793 5.475564 4.164274 21 22 23 24 25 21 C 0.000000 22 C 1.384734 0.000000 23 C 3.795910 2.426900 0.000000 24 C 3.530138 2.223186 1.399282 0.000000 25 C 4.805864 3.603361 2.552023 1.471654 0.000000 26 C 6.023787 4.729221 3.019853 2.508152 1.402060 27 C 7.221358 5.985956 4.403881 3.777287 2.421890 28 C 7.416109 6.330700 5.216989 4.267009 2.795548 29 C 6.471867 5.547090 4.968867 3.759071 2.422637 30 C 5.106654 4.163222 3.793625 2.480984 1.402986 31 C 8.795296 7.744231 6.620935 5.696306 4.224862 32 H 6.612158 7.824859 9.868933 10.022367 11.362483 33 H 4.659317 5.287307 6.625513 7.228043 8.673418 34 H 3.843980 4.565475 6.225464 6.548127 7.913364 35 H 6.024471 7.095471 9.205022 8.929454 9.960345 36 H 1.085128 2.087500 4.457479 3.864588 4.918028 37 H 4.842223 3.489630 1.081487 2.235470 2.941763 38 H 6.206533 4.844584 2.715515 2.745761 2.167449 39 H 8.156112 6.874841 5.058170 4.653115 3.405447 40 H 6.952773 6.188691 5.914110 4.627429 3.406845 41 H 4.477215 3.774355 4.067379 2.671340 2.149846 42 H 2.697031 3.887442 6.082712 5.893620 7.084747 43 H 2.770977 3.480375 5.193204 5.372747 6.686723 26 27 28 29 30 26 C 0.000000 27 C 1.385452 0.000000 28 C 2.411042 1.402417 0.000000 29 C 2.792836 2.430400 1.402533 0.000000 30 C 2.418711 2.791761 2.410077 1.384746 0.000000 31 C 3.716740 2.450986 1.429315 2.452636 3.716882 32 H 12.495261 13.743392 13.965238 12.967696 11.641641 33 H 9.519245 10.871199 11.435945 10.750061 9.382041 34 H 8.933631 10.209796 10.574751 9.736052 8.391213 35 H 11.226001 12.247924 12.142128 10.987464 9.842816 36 H 6.244229 7.315059 7.304653 6.213537 4.915800 37 H 2.889382 4.221613 5.269353 5.306505 4.317093 38 H 1.084726 2.129501 3.386770 3.877433 3.409485 39 H 2.147108 1.084472 2.159658 3.412651 3.876220 40 H 3.877563 3.412699 2.159690 1.084741 2.147382 41 H 3.397560 3.875738 3.396446 2.145743 1.084044 42 H 8.275165 9.425776 9.547349 8.540986 7.257309 43 H 7.679649 8.932342 9.306136 8.511435 7.188964 31 32 33 34 35 31 C 0.000000 32 H 15.322912 0.000000 33 H 12.854102 4.169611 0.000000 34 H 11.959271 5.300178 3.880802 0.000000 35 H 13.346963 6.146391 7.334948 4.273153 0.000000 36 H 8.621143 6.800871 5.443259 4.478758 5.834217 37 H 6.600577 10.709258 7.235026 6.978497 10.137046 38 H 4.578546 12.492537 9.242098 8.861944 11.520022 39 H 2.673896 14.625103 11.584080 11.030504 13.225876 40 H 2.676156 13.311427 11.382917 10.243221 11.090733 41 H 4.595416 10.898677 8.959603 7.828843 8.962558 42 H 10.869646 4.589929 3.834640 4.547861 6.153599 43 H 10.680473 5.138589 2.769613 4.520542 7.250950 36 37 38 39 40 36 H 0.000000 37 H 5.535930 0.000000 38 H 6.599001 2.220810 0.000000 39 H 8.315352 4.664408 2.451294 0.000000 40 H 6.537697 6.331148 4.962126 4.307926 0.000000 41 H 4.109321 4.800066 4.303261 4.960205 2.478307 42 H 2.685202 7.055093 8.437240 10.351077 8.887659 43 H 3.326426 6.019674 7.626430 9.744825 9.053838 41 42 43 41 H 0.000000 42 H 6.533530 0.000000 43 H 6.693603 1.780548 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144800 0.0582623 0.0551629 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.0973807208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.043160 0.017077 -0.009581 Rot= 0.999999 -0.000221 -0.000096 0.001484 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1780 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2858 1375. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54731924 A.U. after 13 cycles NFock= 13 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 -0.000265966 0.001732529 0.002432185 2 9 -0.001465418 -0.001047534 -0.001159519 3 9 0.001702111 0.001800384 0.002925708 4 8 -0.000003955 0.002285830 0.001144554 5 1 0.000649172 -0.000042116 0.000256034 6 7 0.000523655 -0.001106163 -0.001159596 7 7 0.000164265 0.001574580 0.001097378 8 7 0.000325602 0.000268832 -0.002886604 9 7 -0.000666053 -0.001225724 0.002646221 10 7 -0.000009872 -0.000148378 0.000094538 11 6 -0.000766901 -0.001634564 0.002285149 12 6 -0.000009088 0.000776504 0.000222642 13 6 0.000906385 0.000265013 0.001387214 14 6 -0.001421339 -0.002375707 -0.002910886 15 6 0.002719185 0.000245625 0.002768607 16 6 -0.000368973 -0.000272465 -0.000524347 17 6 0.001195768 0.002985756 0.000780078 18 6 -0.000510418 -0.006012732 0.000030330 19 6 0.001750304 0.008759681 0.000839081 20 6 -0.005130739 -0.006792744 -0.003467801 21 6 -0.000143543 0.000079146 0.000698974 22 6 0.000432594 -0.001201282 -0.002999224 23 6 0.000278656 -0.002551663 -0.003368461 24 6 0.000285426 0.004218748 0.000216034 25 6 -0.000131276 -0.000089021 0.000358076 26 6 0.000166172 -0.000251710 -0.000648508 27 6 -0.000195120 0.000540767 0.000620458 28 6 0.000170455 -0.000790185 -0.000369411 29 6 -0.000172145 0.000349812 0.000474357 30 6 0.000261017 -0.000660724 -0.000551698 31 6 -0.000040576 0.000463257 0.000060450 32 1 -0.000107325 -0.000055478 0.000218371 33 1 0.000026015 -0.000004663 -0.000213484 34 1 -0.000520367 0.000200777 -0.000265804 35 1 -0.000081130 -0.000045443 -0.000285759 36 1 0.000328808 0.000426643 -0.000392326 37 1 0.000046559 -0.000024645 0.000111045 38 1 -0.000063090 0.000094088 0.000067693 39 1 0.000007218 0.000037876 -0.000051824 40 1 0.000021100 -0.000111284 -0.000023967 41 1 -0.000033157 0.000091113 0.000022463 42 1 0.000039559 -0.000557077 -0.000172975 43 1 0.000106425 -0.000195658 -0.000305445 ------------------------------------------------------------------- Cartesian Forces: Max 0.008759681 RMS 0.001687946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104226 RMS 0.000850311 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= -1.00D-03 DEPred=-9.29D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 5.0454D-01 5.6957D-01 Trust test= 1.08D+00 RLast= 1.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00360 0.01098 0.01138 0.01177 Eigenvalues --- 0.01336 0.01516 0.01538 0.01581 0.01688 Eigenvalues --- 0.01695 0.01701 0.01784 0.01820 0.01932 Eigenvalues --- 0.01997 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 0.02411 0.02453 0.02468 Eigenvalues --- 0.02516 0.02560 0.04302 0.05489 0.05600 Eigenvalues --- 0.06616 0.07610 0.09403 0.12266 0.12868 Eigenvalues --- 0.15980 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16522 0.17193 0.18282 0.22002 0.22019 Eigenvalues --- 0.22109 0.22971 0.23471 0.23543 0.23668 Eigenvalues --- 0.23833 0.24072 0.24526 0.24957 0.24971 Eigenvalues --- 0.24977 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25871 0.27421 0.27614 0.28710 Eigenvalues --- 0.34102 0.34343 0.34946 0.34956 0.35105 Eigenvalues --- 0.35298 0.35354 0.35369 0.35421 0.35447 Eigenvalues --- 0.35522 0.35532 0.35784 0.35797 0.35881 Eigenvalues --- 0.39666 0.40977 0.41585 0.42346 0.42434 Eigenvalues --- 0.42821 0.43857 0.44230 0.45355 0.45430 Eigenvalues --- 0.46435 0.46574 0.46637 0.46885 0.47513 Eigenvalues --- 0.48210 0.48697 0.51556 0.51747 0.52376 Eigenvalues --- 0.53432 0.53808 0.53968 0.55636 0.56910 Eigenvalues --- 0.59305 0.62861 1.26281 RFO step: Lambda=-2.52620742D-03 EMin= 2.29857991D-03 Quartic linear search produced a step of 0.12318. Iteration 1 RMS(Cart)= 0.10531561 RMS(Int)= 0.00614614 Iteration 2 RMS(Cart)= 0.01115750 RMS(Int)= 0.00011686 Iteration 3 RMS(Cart)= 0.00011048 RMS(Int)= 0.00010278 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35533 -0.00133 -0.00084 -0.01506 -0.01590 3.33943 R2 3.19622 -0.00231 -0.00210 -0.03136 -0.03347 3.16275 R3 2.54096 0.00212 0.00102 0.01589 0.01691 2.55788 R4 2.57646 0.00364 0.00123 0.02195 0.02318 2.59964 R5 1.82849 -0.00064 -0.00058 -0.00792 -0.00850 1.81999 R6 2.66824 -0.00242 -0.00034 -0.01045 -0.01079 2.65745 R7 2.56962 -0.00015 0.00008 0.00061 0.00069 2.57030 R8 2.49570 -0.00064 0.00093 0.00928 0.01021 2.50591 R9 2.55811 -0.00147 0.00027 -0.00025 0.00002 2.55813 R10 2.49527 0.00022 0.00011 0.00164 0.00175 2.49702 R11 2.54636 -0.00000 -0.00074 -0.00829 -0.00903 2.53733 R12 2.72325 0.00049 0.00051 0.00713 0.00764 2.73088 R13 2.52954 0.00191 0.00032 0.00764 0.00797 2.53750 R14 2.53696 -0.00159 -0.00073 -0.01156 -0.01228 2.52468 R15 2.19749 0.00004 0.00012 0.00139 0.00151 2.19901 R16 2.04471 -0.00024 0.00004 -0.00030 -0.00025 2.04445 R17 2.04165 -0.00011 -0.00013 -0.00176 -0.00189 2.03977 R18 2.92504 0.00100 0.00006 0.00493 0.00499 2.93003 R19 2.05637 -0.00055 -0.00017 -0.00380 -0.00397 2.05240 R20 2.06496 -0.00002 -0.00041 -0.00471 -0.00513 2.05984 R21 2.97053 -0.00077 0.00015 -0.00190 -0.00175 2.96877 R22 2.78805 -0.00027 -0.00002 -0.00112 -0.00114 2.78690 R23 2.64131 0.00061 -0.00024 -0.00130 -0.00166 2.63964 R24 2.64075 -0.00070 0.00029 0.00149 0.00188 2.64263 R25 2.62241 -0.00022 -0.00014 -0.00234 -0.00270 2.61970 R26 2.04760 -0.00018 -0.00007 -0.00143 -0.00150 2.04610 R27 2.64671 -0.00173 0.00018 -0.00264 -0.00256 2.64416 R28 2.60142 0.00335 0.00151 0.02496 0.02658 2.62800 R29 2.05856 0.00020 0.00012 0.00199 0.00211 2.06067 R30 2.57979 0.00190 0.00059 0.01125 0.01206 2.59185 R31 2.61677 -0.00101 -0.00064 -0.00965 -0.01028 2.60649 R32 2.05059 0.00038 0.00007 0.00203 0.00210 2.05269 R33 2.64426 0.00236 0.00118 0.01923 0.02041 2.66467 R34 2.04371 0.00008 -0.00005 -0.00030 -0.00035 2.04337 R35 2.78102 -0.00010 -0.00004 -0.00081 -0.00085 2.78018 R36 2.64951 -0.00008 0.00016 0.00155 0.00170 2.65121 R37 2.65126 -0.00043 0.00026 0.00181 0.00208 2.65334 R38 2.61812 0.00052 -0.00011 0.00006 -0.00005 2.61807 R39 2.04983 -0.00011 -0.00027 -0.00335 -0.00361 2.04622 R40 2.65018 -0.00043 0.00019 0.00102 0.00121 2.65139 R41 2.04935 -0.00006 -0.00018 -0.00223 -0.00241 2.04694 R42 2.65040 -0.00006 0.00018 0.00189 0.00208 2.65248 R43 2.70101 0.00026 -0.00022 -0.00170 -0.00192 2.69909 R44 2.61679 0.00038 -0.00024 -0.00172 -0.00195 2.61484 R45 2.04986 -0.00012 -0.00014 -0.00201 -0.00215 2.04771 R46 2.04855 0.00004 -0.00015 -0.00160 -0.00175 2.04679 A1 1.55023 0.00071 -0.00022 0.00047 0.00022 1.55045 A2 1.90471 0.00027 0.00210 0.02526 0.02736 1.93208 A3 1.79190 -0.00165 0.00081 0.00101 0.00182 1.79373 A4 1.79060 -0.00180 0.00104 0.00244 0.00348 1.79408 A5 1.91236 0.00107 -0.00021 0.00247 0.00226 1.91461 A6 2.11239 -0.00018 0.00084 0.00871 0.00954 2.12192 A7 2.25777 -0.00088 -0.00062 -0.01088 -0.01152 2.24626 A8 1.95540 0.00024 -0.00080 -0.00725 -0.00801 1.94739 A9 2.00505 0.00199 -0.00131 -0.00408 -0.00539 1.99966 A10 2.15357 -0.00094 0.00068 0.00271 0.00339 2.15696 A11 2.12454 -0.00105 0.00063 0.00134 0.00197 2.12651 A12 1.92484 0.00040 -0.00033 -0.00181 -0.00215 1.92269 A13 2.21787 -0.00039 0.00061 0.00439 0.00499 2.22286 A14 2.14048 -0.00001 -0.00027 -0.00259 -0.00287 2.13761 A15 1.96046 -0.00005 -0.00101 -0.01192 -0.01294 1.94752 A16 1.87853 0.00000 0.00061 0.00774 0.00840 1.88692 A17 1.91030 -0.00030 -0.00010 -0.00645 -0.00656 1.90374 A18 1.92163 0.00021 0.00038 0.00809 0.00849 1.93012 A19 1.88236 0.00011 0.00040 0.00441 0.00472 1.88708 A20 1.91037 0.00002 -0.00028 -0.00194 -0.00224 1.90814 A21 1.83493 -0.00093 0.00005 -0.00306 -0.00308 1.83185 A22 1.94941 0.00077 0.00095 0.02072 0.02164 1.97105 A23 1.96157 0.00032 0.00125 0.01144 0.01266 1.97422 A24 1.92602 0.00138 -0.00028 0.00922 0.00862 1.93464 A25 1.94184 0.00001 -0.00175 -0.02316 -0.02492 1.91692 A26 1.85194 -0.00145 -0.00022 -0.01468 -0.01501 1.83693 A27 2.08822 0.00135 -0.00033 0.00339 0.00291 2.09112 A28 2.12430 -0.00033 0.00088 0.00882 0.00953 2.13383 A29 2.06896 -0.00100 -0.00054 -0.01044 -0.01112 2.05784 A30 2.08158 -0.00037 -0.00077 -0.01178 -0.01297 2.06861 A31 2.12914 0.00076 0.00006 0.00617 0.00628 2.13541 A32 2.07075 -0.00039 0.00088 0.00685 0.00780 2.07855 A33 2.06651 -0.00033 -0.00061 -0.00826 -0.00881 2.05770 A34 2.09326 -0.00042 0.00026 0.00103 0.00134 2.09460 A35 2.12239 0.00074 0.00049 0.00809 0.00821 2.13060 A36 2.05471 0.00215 0.00199 0.03378 0.03577 2.09048 A37 2.07504 -0.00124 -0.00104 -0.01909 -0.02025 2.05479 A38 2.15186 -0.00092 -0.00078 -0.01373 -0.01462 2.13724 A39 2.12144 -0.00510 -0.00436 -0.07168 -0.07544 2.04600 A40 2.06613 -0.00194 -0.00136 -0.02425 -0.02611 2.04002 A41 2.10418 -0.00164 -0.00183 -0.02814 -0.03048 2.07370 A42 2.11202 0.00362 0.00322 0.05417 0.05744 2.16946 A43 2.23414 -0.00061 0.00016 -0.00153 -0.00141 2.23273 A44 2.04463 -0.00022 -0.00018 -0.00429 -0.00450 2.04013 A45 2.00441 0.00083 0.00003 0.00584 0.00584 2.01025 A46 1.97010 -0.00045 0.00076 0.00656 0.00730 1.97740 A47 2.18928 -0.00039 0.00004 -0.00154 -0.00153 2.18775 A48 2.12234 0.00084 -0.00086 -0.00566 -0.00654 2.11580 A49 1.94923 0.00015 0.00049 0.00591 0.00637 1.95560 A50 2.09714 -0.00001 -0.00060 -0.00636 -0.00697 2.09016 A51 2.23669 -0.00014 0.00011 0.00060 0.00070 2.23739 A52 1.99971 -0.00065 -0.00023 -0.00562 -0.00583 1.99388 A53 2.09382 0.00082 0.00057 0.01019 0.01075 2.10458 A54 2.18962 -0.00017 -0.00033 -0.00458 -0.00492 2.18470 A55 2.12146 0.00011 -0.00069 -0.00715 -0.00783 2.11362 A56 2.08226 -0.00020 0.00016 0.00087 0.00103 2.08329 A57 2.07947 0.00009 0.00052 0.00628 0.00680 2.08627 A58 2.10567 -0.00007 -0.00034 -0.00411 -0.00446 2.10121 A59 2.10757 0.00010 0.00050 0.00625 0.00675 2.11433 A60 2.06991 -0.00003 -0.00016 -0.00212 -0.00228 2.06764 A61 2.08961 -0.00005 -0.00034 -0.00400 -0.00434 2.08527 A62 2.09903 0.00002 -0.00036 -0.00391 -0.00427 2.09475 A63 2.09454 0.00003 0.00070 0.00792 0.00862 2.10316 A64 2.09617 0.00009 0.00080 0.00942 0.01023 2.10639 A65 2.09241 0.00009 -0.00030 -0.00289 -0.00319 2.08923 A66 2.09460 -0.00018 -0.00051 -0.00653 -0.00704 2.08757 A67 2.08896 -0.00005 -0.00059 -0.00682 -0.00740 2.08156 A68 2.09406 0.00003 0.00072 0.00817 0.00889 2.10295 A69 2.10016 0.00001 -0.00013 -0.00135 -0.00148 2.09868 A70 2.10647 -0.00002 -0.00006 -0.00076 -0.00082 2.10566 A71 2.07831 0.00010 0.00065 0.00792 0.00857 2.08687 A72 2.09841 -0.00009 -0.00059 -0.00716 -0.00775 2.09066 A73 3.14606 -0.00038 0.00075 -0.01621 -0.01546 3.13060 A74 3.14160 -0.00002 0.00004 -0.00067 -0.00062 3.14097 D1 -0.01224 0.00021 -0.00104 0.00455 0.00353 -0.00871 D2 3.07169 0.00022 -0.00229 -0.00798 -0.01031 3.06139 D3 0.00699 -0.00024 0.00135 -0.00331 -0.00197 0.00502 D4 3.13272 -0.00001 0.00080 0.00567 0.00644 3.13915 D5 -2.91047 -0.00078 0.00060 -0.01362 -0.01302 -2.92349 D6 -0.82144 0.00073 0.00080 0.00675 0.00741 -0.81403 D7 1.25781 -0.00037 0.00200 0.01015 0.01230 1.27011 D8 0.00000 0.00015 -0.00040 0.00291 0.00252 0.00252 D9 3.13503 0.00004 -0.00030 -0.00171 -0.00201 3.13302 D10 -0.00407 -0.00006 0.00023 0.00005 0.00026 -0.00380 D11 3.13992 -0.00004 0.00076 0.00585 0.00661 -3.13665 D12 -0.00625 0.00013 -0.00023 0.00424 0.00404 -0.00221 D13 -3.11207 0.00007 -0.00053 -0.00352 -0.00411 -3.11618 D14 0.00389 -0.00017 0.00039 -0.00450 -0.00412 -0.00023 D15 -3.13126 -0.00006 0.00029 0.00003 0.00031 -3.13094 D16 0.00680 -0.00003 -0.00001 -0.00281 -0.00282 0.00398 D17 -3.13707 -0.00005 -0.00052 -0.00829 -0.00879 3.13733 D18 3.10875 0.00005 0.00037 0.00635 0.00667 3.11542 D19 -0.03512 0.00004 -0.00014 0.00087 0.00070 -0.03441 D20 1.78555 0.00017 0.00009 0.00809 0.00814 1.79368 D21 -0.33253 -0.00006 -0.00018 0.00019 0.00002 -0.33251 D22 -2.40730 0.00008 -0.00014 0.00163 0.00153 -2.40577 D23 -1.31245 0.00006 -0.00030 -0.00180 -0.00213 -1.31459 D24 2.85266 -0.00017 -0.00056 -0.00969 -0.01025 2.84241 D25 0.77789 -0.00003 -0.00053 -0.00825 -0.00874 0.76915 D26 0.01416 -0.00012 0.00041 -0.00457 -0.00418 0.00998 D27 -3.07228 -0.00008 0.00158 0.00728 0.00886 -3.06343 D28 -0.00889 -0.00007 0.00066 0.00208 0.00274 -0.00615 D29 3.14031 0.00003 0.00003 0.00289 0.00290 -3.13997 D30 1.13966 0.00026 -0.00033 -0.00543 -0.00582 1.13384 D31 -0.96486 -0.00085 -0.00134 -0.03325 -0.03460 -0.99945 D32 -3.01575 0.00007 0.00023 -0.00650 -0.00620 -3.02195 D33 -3.05032 0.00037 0.00004 0.00205 0.00202 -3.04830 D34 1.12835 -0.00074 -0.00097 -0.02576 -0.02676 1.10159 D35 -0.92254 0.00018 0.00060 0.00099 0.00164 -0.92090 D36 -0.96686 0.00058 0.00016 0.00701 0.00713 -0.95973 D37 -3.07138 -0.00053 -0.00085 -0.02080 -0.02165 -3.09303 D38 1.16091 0.00040 0.00072 0.00595 0.00675 1.16766 D39 -0.00124 -0.00075 0.00827 -0.16086 -0.15264 -0.15388 D40 -3.07900 -0.00116 0.00810 -0.19348 -0.18557 3.01862 D41 2.03325 -0.00056 0.00873 -0.14613 -0.13722 1.89603 D42 -1.04451 -0.00096 0.00857 -0.17875 -0.17015 -1.21466 D43 -2.14434 -0.00065 0.00632 -0.17770 -0.17129 -2.31563 D44 1.06108 -0.00106 0.00616 -0.21032 -0.20422 0.85686 D45 0.12608 -0.00058 0.00082 -0.01543 -0.01466 0.11141 D46 -3.01344 -0.00053 -0.00098 -0.02890 -0.02990 -3.04334 D47 -1.92639 0.00037 0.00110 -0.00357 -0.00228 -1.92867 D48 1.21728 0.00043 -0.00070 -0.01703 -0.01752 1.19976 D49 2.26148 -0.00041 0.00258 0.00727 0.00968 2.27115 D50 -0.87804 -0.00035 0.00078 -0.00620 -0.00556 -0.88361 D51 -3.11086 0.00004 -0.00093 -0.01437 -0.01538 -3.12625 D52 -0.03322 -0.00002 0.00166 0.00879 0.01039 -0.02284 D53 -0.03108 0.00045 -0.00072 0.01790 0.01686 -0.01423 D54 3.04656 0.00040 0.00187 0.04107 0.04263 3.08919 D55 0.06315 -0.00072 -0.00029 -0.03297 -0.03342 0.02972 D56 -3.12251 0.00015 0.00032 0.01232 0.01244 -3.11007 D57 -3.01530 -0.00120 -0.00046 -0.06573 -0.06623 -3.08153 D58 0.08223 -0.00033 0.00015 -0.02044 -0.02037 0.06186 D59 3.13187 0.00005 -0.00175 -0.01798 -0.01980 3.11207 D60 -0.05848 -0.00006 0.00099 0.00229 0.00305 -0.05542 D61 0.05208 0.00006 -0.00421 -0.04037 -0.04469 0.00739 D62 -3.13827 -0.00005 -0.00147 -0.02010 -0.02183 3.12308 D63 -3.09446 -0.00028 0.00243 0.00578 0.00807 -3.08640 D64 0.10539 -0.00017 -0.00023 -0.01144 -0.01171 0.09368 D65 0.09661 -0.00017 -0.00031 -0.01455 -0.01499 0.08163 D66 -2.98672 -0.00006 -0.00297 -0.03176 -0.03477 -3.02148 D67 -0.04514 0.00023 -0.00037 0.01087 0.01049 -0.03465 D68 3.03542 0.00011 0.00241 0.02882 0.03116 3.06657 D69 3.05283 0.00088 0.00111 0.05298 0.05390 3.10674 D70 -0.04373 -0.00001 0.00047 0.00655 0.00705 -0.03668 D71 0.07953 0.00002 0.00038 0.00476 0.00510 0.08463 D72 -3.12443 -0.00002 -0.00093 -0.00840 -0.00933 -3.13376 D73 -3.06409 -0.00004 0.00215 0.01796 0.02010 -3.04399 D74 0.01513 -0.00007 0.00084 0.00479 0.00568 0.02080 D75 -0.00063 0.00024 -0.00146 0.00155 0.00009 -0.00054 D76 3.13287 0.00014 -0.00078 0.00077 -0.00001 3.13286 D77 -3.12477 -0.00001 -0.00085 -0.00825 -0.00912 -3.13390 D78 0.00873 -0.00011 -0.00017 -0.00904 -0.00922 -0.00049 D79 -3.04739 -0.00010 -0.00000 -0.00734 -0.00734 -3.05473 D80 0.09346 -0.00009 0.00002 -0.00675 -0.00673 0.08673 D81 0.10270 0.00001 -0.00071 -0.00644 -0.00716 0.09554 D82 -3.03964 0.00002 -0.00069 -0.00585 -0.00655 -3.04619 D83 -3.13863 -0.00001 -0.00009 -0.00117 -0.00125 -3.13989 D84 0.01066 -0.00001 -0.00030 -0.00371 -0.00401 0.00665 D85 0.00370 -0.00001 -0.00011 -0.00175 -0.00186 0.00184 D86 -3.13019 -0.00002 -0.00032 -0.00429 -0.00462 -3.13481 D87 3.13925 -0.00000 0.00015 0.00142 0.00157 3.14082 D88 -0.00149 0.00001 0.00018 0.00211 0.00229 0.00080 D89 -0.00307 0.00001 0.00017 0.00199 0.00216 -0.00091 D90 3.13938 0.00001 0.00020 0.00268 0.00289 -3.14092 D91 -0.00163 0.00001 -0.00002 0.00023 0.00022 -0.00141 D92 -3.14050 0.00000 -0.00008 -0.00069 -0.00076 -3.14126 D93 3.13243 0.00002 0.00019 0.00276 0.00294 3.13537 D94 -0.00645 0.00001 0.00013 0.00184 0.00197 -0.00448 D95 -0.00112 0.00000 0.00009 0.00108 0.00117 0.00005 D96 3.14148 0.00000 0.00000 0.00017 0.00017 -3.14153 D97 3.13776 0.00001 0.00015 0.00198 0.00213 3.13989 D98 -0.00282 0.00001 0.00006 0.00107 0.00113 -0.00169 D99 0.00174 -0.00001 -0.00004 -0.00084 -0.00087 0.00087 D100 -3.14094 -0.00000 -0.00008 -0.00103 -0.00111 3.14114 D101 -3.14086 -0.00001 0.00005 0.00008 0.00013 -3.14073 D102 -0.00036 -0.00000 0.00001 -0.00011 -0.00010 -0.00047 D103 0.00037 0.00000 -0.00009 -0.00071 -0.00081 -0.00043 D104 3.14110 -0.00000 -0.00013 -0.00140 -0.00152 3.13958 D105 -3.14012 -0.00000 -0.00005 -0.00053 -0.00058 -3.14070 D106 0.00061 -0.00001 -0.00008 -0.00122 -0.00130 -0.00069 Item Value Threshold Converged? Maximum Force 0.005104 0.000002 NO RMS Force 0.000850 0.000001 NO Maximum Displacement 0.706028 0.000006 NO RMS Displacement 0.110852 0.000004 NO Predicted change in Energy=-1.565936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163972 5.349568 7.724148 2 9 0 -0.121658 7.510364 1.222601 3 9 0 2.662810 10.142938 5.084061 4 8 0 2.683423 5.898921 5.014513 5 1 0 1.746256 5.680338 4.975867 6 7 0 5.184972 6.026866 1.676995 7 7 0 4.929302 8.095616 2.540511 8 7 0 4.731636 7.156686 3.495421 9 7 0 1.850203 7.736900 8.726651 10 7 0 -0.027614 9.143762 15.960003 11 6 0 5.197871 7.370913 1.468742 12 6 0 4.884385 5.932648 2.965105 13 6 0 4.374973 7.517039 4.848681 14 6 0 2.865587 7.289290 5.120623 15 6 0 1.985540 8.101349 4.103697 16 6 0 1.281165 7.428112 3.102814 17 6 0 0.527663 8.172581 2.208503 18 6 0 0.401531 9.561693 2.319385 19 6 0 1.122345 10.245100 3.292715 20 6 0 1.903705 9.497003 4.135906 21 6 0 2.511135 7.819830 6.450219 22 6 0 2.157833 7.110760 7.579310 23 6 0 1.763113 5.515272 9.340619 24 6 0 1.631795 6.867705 9.717461 25 6 0 1.277283 7.341611 11.064376 26 6 0 1.146850 6.446321 12.136636 27 6 0 0.810424 6.908481 13.398630 28 6 0 0.602134 8.281562 13.598203 29 6 0 0.731140 9.187783 12.534106 30 6 0 1.066515 8.713198 11.278339 31 6 0 0.255183 8.763313 14.897272 32 1 0 5.418600 7.826260 0.512501 33 1 0 4.775781 5.030750 3.548102 34 1 0 1.331608 6.353344 2.981678 35 1 0 -0.297974 10.062755 1.649507 36 1 0 2.538457 8.898890 6.571871 37 1 0 1.631033 4.634504 9.953825 38 1 0 1.309591 5.384263 12.002357 39 1 0 0.711610 6.211976 14.222296 40 1 0 0.569132 10.247545 12.691755 41 1 0 1.166453 9.404799 10.450789 42 1 0 4.637313 8.559946 5.000685 43 1 0 4.941925 6.897442 5.543522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.222414 0.000000 3 F 5.495025 5.440090 0.000000 4 O 2.813137 4.984358 4.244637 0.000000 5 H 2.799454 4.574396 4.557037 0.963096 0.000000 6 N 6.793617 5.528793 5.908591 4.172906 4.777803 7 N 6.485208 5.252771 3.974690 3.998766 4.679349 8 N 5.266945 5.370778 3.965037 2.843377 3.644697 9 N 2.608222 7.762107 4.440474 4.225209 4.278859 10 N 9.328894 14.827942 11.248238 11.733817 11.653033 11 C 7.240200 5.327046 5.213558 4.589304 5.203039 12 C 5.512633 5.530458 5.210750 3.007565 3.735596 13 C 4.225491 5.776520 3.143605 2.346731 3.209330 14 C 3.321616 4.916002 2.861078 1.406260 1.965346 15 C 4.551023 3.618047 2.363872 2.483408 2.584422 16 C 5.143581 2.347313 3.633808 2.821231 2.603719 17 C 6.408530 1.353570 4.087786 4.206011 3.918489 18 C 7.075286 2.384243 3.618655 5.087893 4.891841 19 C 6.684970 3.648520 2.364823 4.928572 4.905030 20 C 5.490395 4.066470 1.375671 3.784984 3.911171 21 C 2.801002 5.861345 2.699301 2.404335 2.708539 22 C 1.767148 6.764873 3.959214 2.884957 2.998903 23 C 1.673656 8.569421 6.351617 4.439522 4.367905 24 C 2.561493 8.697715 5.767021 4.915504 4.889341 25 C 3.988931 9.942135 6.747687 6.376474 6.328484 26 C 4.659125 11.038906 8.105672 7.306526 7.226522 27 C 6.038381 12.226476 9.111811 8.649898 8.563121 28 C 6.748366 12.420714 8.955541 9.148140 9.078549 29 C 6.318275 11.466958 7.755439 8.436367 8.394022 30 C 5.015046 10.196883 6.554494 7.054790 7.027193 31 C 8.170118 13.737122 10.197997 10.572134 10.495824 32 H 8.290625 5.594505 5.818981 5.609273 6.165446 33 H 4.935844 5.961656 5.740931 2.698526 3.411524 34 H 4.918478 2.558324 4.533557 2.483209 2.145149 35 H 8.073201 2.593846 4.535287 6.127765 5.869338 36 H 3.750423 6.133425 1.943373 3.383222 3.678844 37 H 2.401416 9.358245 7.424420 5.206061 5.087937 38 H 4.362825 11.080249 8.505234 7.140185 7.046268 39 H 6.714092 13.090921 10.137405 9.421747 9.319312 40 H 7.156173 11.811471 7.891225 9.073081 9.043226 41 H 4.987435 9.508289 5.620116 6.644206 6.646996 42 H 4.882745 6.166307 2.532090 3.301353 4.080560 43 H 3.855914 6.684751 3.992332 2.525416 3.466392 6 7 8 9 10 6 N 0.000000 7 N 2.256270 0.000000 8 N 2.188305 1.353704 0.000000 9 N 7.983893 6.919383 6.000423 0.000000 10 N 15.520645 14.344072 13.489431 7.604396 0.000000 11 C 1.360147 1.321368 2.090621 8.001130 15.506300 12 C 1.326068 2.204706 1.342698 6.756996 14.258554 13 C 3.596707 2.443293 1.445121 4.632651 12.061944 14 C 4.339566 3.400891 2.478105 3.772903 11.371097 15 C 4.519815 3.333064 2.967057 4.639271 12.071098 16 C 4.385905 3.751087 3.483326 5.660980 13.037011 17 C 5.155300 4.414814 4.512382 6.665222 13.796930 18 C 5.982389 4.764346 5.090867 6.817740 13.653765 19 C 6.075277 4.436103 4.754616 6.028971 12.766970 20 C 5.371667 3.696405 3.726191 4.916885 11.985993 21 C 5.757412 4.605367 3.755159 2.371887 9.931467 22 C 6.721288 5.834422 4.827496 1.342788 8.896364 23 C 8.408447 7.932490 6.758159 2.306551 7.758150 24 C 8.830694 7.993117 6.957464 1.336004 6.848607 25 C 10.252878 9.303872 8.322009 2.439149 5.377516 26 C 11.219913 10.445704 9.382212 3.713259 4.824282 27 C 12.542354 11.673611 10.654157 4.857449 3.501346 28 C 12.969243 11.875669 10.971979 5.058295 2.591924 29 C 12.153389 10.894464 10.090944 4.225408 3.509190 30 C 10.787209 9.573514 8.742405 2.842259 4.827057 31 C 14.372428 13.228104 12.354031 6.455554 1.163664 32 H 2.156026 2.103518 3.133378 8.956210 16.432358 33 H 2.158871 3.229894 2.127048 6.534495 13.929995 34 H 4.081323 4.021635 3.531216 5.931938 13.344319 35 H 6.808219 5.655788 6.095048 7.753078 14.342522 36 H 6.261979 4.755340 4.160511 2.543027 9.735590 37 H 9.114552 8.821287 7.595138 3.343479 7.691469 38 H 11.047380 10.487148 9.339156 4.069081 5.620046 39 H 13.320278 12.561892 11.494300 5.815832 3.487327 40 H 12.666691 11.255649 10.557102 4.864826 3.500841 41 H 10.224402 8.856946 8.132754 2.494404 5.643171 42 H 4.214657 2.520578 2.060061 4.725273 11.925143 43 H 3.970769 3.233242 2.075126 4.516165 11.757779 11 12 13 14 15 11 C 0.000000 12 C 2.099043 0.000000 13 C 3.481738 2.513494 0.000000 14 C 4.333872 3.249966 1.550506 0.000000 15 C 4.218483 3.795123 2.570176 1.571006 0.000000 16 C 4.244296 3.903661 3.553534 2.569283 1.396839 17 C 4.795911 4.956892 4.711907 3.837517 2.392121 18 C 5.341160 5.803698 5.134802 4.368332 2.797403 19 C 5.310154 5.732148 4.521386 3.888052 2.449176 20 C 4.741894 4.791645 3.245839 2.601708 1.398422 21 C 5.677605 4.619501 2.475984 1.474766 2.421088 22 C 6.829975 5.487524 3.540778 2.564748 3.618126 23 C 8.786776 7.110818 5.568339 4.708605 5.844880 24 C 9.000638 7.553011 5.625982 4.778169 5.758590 25 C 10.365716 8.977447 6.947037 6.152532 7.037747 26 C 11.448563 9.917157 8.042481 7.272488 8.244429 27 C 12.719503 11.243125 9.283210 8.537805 9.444554 28 C 13.002842 11.701190 9.558920 8.830469 9.596454 29 C 12.070418 10.927540 8.668025 7.944802 8.592185 30 C 10.728375 9.561247 7.329202 6.571274 7.259094 31 C 14.376869 13.107966 10.931608 10.225939 10.951419 32 H 1.081877 3.144267 4.470708 5.295375 4.975768 33 H 3.158839 1.079399 2.834394 3.350025 4.186014 34 H 4.274624 3.577637 3.755258 2.793595 2.177631 35 H 6.122336 6.756139 6.209010 5.454252 3.883889 36 H 5.953917 5.225967 2.872575 2.191791 2.652107 37 H 9.602443 7.817396 6.473076 5.650828 6.809455 38 H 11.402743 9.734054 8.069720 7.308113 8.380232 39 H 13.569187 12.008931 10.148304 9.414918 10.372014 40 H 12.476228 11.482485 9.135311 8.446717 8.964770 41 H 10.053169 9.050653 6.726207 5.981062 6.531115 42 H 3.768640 3.332765 1.086085 2.183567 2.836688 43 H 4.110173 2.753611 1.090018 2.154894 3.501814 16 17 18 19 20 16 C 0.000000 17 C 1.386287 0.000000 18 C 2.437147 1.399227 0.000000 19 C 2.827845 2.413400 1.390680 0.000000 20 C 2.394816 2.713387 2.358063 1.371547 0.000000 21 C 3.587672 4.695823 4.954625 4.216693 2.921973 22 C 4.572556 5.712310 6.062877 5.410288 4.197114 23 C 6.542281 7.710689 8.217370 7.704480 6.554616 24 C 6.647597 7.701056 7.968855 7.276241 6.175831 25 C 7.962032 8.926306 9.064799 8.297768 7.282981 26 C 9.088007 10.096098 10.326638 9.625292 8.595997 27 C 10.319662 11.264850 11.399842 10.647057 9.679554 28 C 10.551902 11.390465 11.353004 10.503769 9.628418 29 C 9.609799 10.377385 10.226875 9.309901 8.485298 30 C 8.278691 9.101898 9.023581 8.131422 7.233919 31 C 11.914052 12.705435 12.604050 11.730873 10.911595 32 H 4.897613 5.188220 5.607810 5.660228 5.317418 33 H 4.261217 5.450884 6.416639 6.371991 5.342448 34 H 1.082749 2.133952 3.405463 3.909770 3.397371 35 H 3.398106 2.137032 1.090461 2.179608 3.368923 36 H 3.972194 4.858992 4.805143 3.817135 2.587388 37 H 7.406956 8.586351 9.169162 8.723986 7.587254 38 H 9.131264 10.213017 10.584680 9.976004 8.896553 39 H 11.200279 12.174114 12.369157 11.657209 10.674631 40 H 10.020179 10.686710 10.396372 9.415306 8.691775 41 H 7.610071 8.358331 8.168810 7.207362 6.358442 42 H 4.018295 4.983529 5.112213 4.255808 3.016378 43 H 4.431685 5.677503 6.173206 5.555370 4.239090 21 22 23 24 25 21 C 0.000000 22 C 1.379293 0.000000 23 C 3.771596 2.409066 0.000000 24 C 3.514918 2.215283 1.410081 0.000000 25 C 4.800159 3.601992 2.557906 1.471206 0.000000 26 C 6.006924 4.715165 3.010704 2.503027 1.402960 27 C 7.211337 5.976697 4.395008 3.771912 2.419566 28 C 7.412904 6.325982 5.208383 4.256683 2.785608 29 C 6.484856 5.558730 4.975004 3.758648 2.422133 30 C 5.118181 4.176314 3.803516 2.482283 1.404085 31 C 8.793872 7.739740 6.610598 5.684966 4.213908 32 H 6.611346 7.815647 9.830510 9.999500 11.345812 33 H 4.618428 5.237436 6.547075 7.163801 8.606622 34 H 3.946220 4.732288 6.428429 6.762060 8.143073 35 H 5.997386 7.064547 9.169563 8.889557 9.926017 36 H 1.086239 2.087395 4.440270 3.852594 4.919174 37 H 4.816236 3.470977 1.081304 2.245675 2.947353 38 H 6.180771 4.823241 2.703274 2.743204 2.170729 39 H 8.138100 6.857743 5.042006 4.644380 3.401253 40 H 6.972944 6.204876 5.920314 4.625905 3.405040 41 H 4.508310 3.806684 4.088631 2.681634 2.155346 42 H 2.677602 3.859698 6.030431 5.843354 7.038642 43 H 2.753478 3.455591 5.141322 5.327252 6.641289 26 27 28 29 30 26 C 0.000000 27 C 1.385425 0.000000 28 C 2.408527 1.403057 0.000000 29 C 2.801144 2.439038 1.403631 0.000000 30 C 2.425254 2.796108 2.404938 1.383712 0.000000 31 C 3.712766 2.448392 1.428299 2.447706 3.709103 32 H 12.460842 13.716046 13.951388 12.974784 11.646054 33 H 9.430583 10.783452 11.357449 10.695248 9.331433 34 H 9.157294 10.444745 10.814840 9.982159 8.629819 35 H 11.186866 12.215558 12.114213 10.968096 9.818224 36 H 6.238450 7.317954 7.314354 6.236834 4.934768 37 H 2.877808 4.208450 5.257486 5.310368 4.325363 38 H 1.082813 2.126496 3.382538 3.883829 3.415421 39 H 2.143439 1.083194 2.164409 3.421373 3.879298 40 H 3.884742 3.421585 2.165139 1.083603 2.144611 41 H 3.405151 3.879191 3.389149 2.139346 1.083115 42 H 8.220251 9.375388 9.501446 8.509101 7.223782 43 H 7.620712 8.875367 9.253511 8.476122 7.155690 31 32 33 34 35 31 C 0.000000 32 H 15.312106 0.000000 33 H 12.773860 4.176478 0.000000 34 H 12.204427 4.996981 3.732616 0.000000 35 H 13.322830 6.242908 7.393830 4.264967 0.000000 36 H 8.633888 6.794242 5.395490 4.563527 5.799102 37 H 6.586175 10.661687 7.147009 7.187134 10.106862 38 H 4.572777 12.444440 9.144062 9.072611 11.474060 39 H 2.678291 14.584929 11.482648 11.258592 13.187978 40 H 2.676904 13.330949 11.336545 10.489603 11.077782 41 H 4.584008 10.924381 8.933457 8.070085 8.946508 42 H 10.825288 4.614380 3.818952 4.457933 6.151901 43 H 10.627308 5.138199 2.737489 4.460211 7.255280 36 37 38 39 40 36 H 0.000000 37 H 5.517791 0.000000 38 H 6.584291 2.204982 0.000000 39 H 8.311791 4.642586 2.443526 0.000000 40 H 6.568873 6.334834 4.967401 4.318411 0.000000 41 H 4.145400 4.818560 4.311909 4.962385 2.467578 42 H 2.643617 6.998600 8.377476 10.293795 8.862880 43 H 3.292409 5.961012 7.563076 9.679181 9.024508 41 42 43 41 H 0.000000 42 H 6.516462 0.000000 43 H 6.679992 1.775212 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3190629 0.0587228 0.0551332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2803.4433001526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.011900 0.012785 -0.007098 Rot= 0.999999 -0.000615 0.000157 -0.000813 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= 37552332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1789 1291. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 953 293. Error on total polarization charges = 0.01019 SCF Done: E(RAPF) = -1753.54524938 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000668472 -0.000504142 -0.002713250 2 9 -0.000249647 0.001985432 0.002531923 3 9 0.005124118 0.005370074 -0.003437926 4 8 0.003977768 0.000834142 0.000255479 5 1 -0.004725779 0.001235383 -0.001125109 6 7 -0.000416588 -0.002360895 0.002011108 7 7 -0.000770589 0.003885771 0.001602456 8 7 0.001239942 0.003908601 -0.000629659 9 7 -0.000536985 -0.002696931 0.001701254 10 7 0.000467694 -0.000172375 -0.001917163 11 6 -0.001179813 -0.003651438 0.006264274 12 6 0.002162551 -0.000383284 -0.006826118 13 6 -0.001119570 -0.000743878 -0.004784349 14 6 -0.002091543 0.004628574 -0.001039796 15 6 0.000709462 0.000467959 0.001774203 16 6 -0.000065396 -0.000692294 0.000485634 17 6 0.000145876 0.001766929 -0.002772866 18 6 0.001048216 -0.001960416 -0.001310796 19 6 -0.001903745 -0.003057077 -0.001379795 20 6 -0.001753618 -0.002627680 0.000496148 21 6 -0.000254635 -0.003206089 0.005889329 22 6 0.001961813 0.002503642 -0.004021645 23 6 -0.001374625 -0.000095355 0.004083488 24 6 -0.000200053 -0.000126836 0.001042978 25 6 0.000182256 -0.000815939 -0.000480429 26 6 -0.000358470 0.002764374 -0.000383086 27 6 0.000072262 0.002007622 -0.001356703 28 6 -0.000239575 0.000710840 0.000675773 29 6 0.000253413 -0.003134925 0.000440210 30 6 0.000406738 -0.001545629 -0.000611988 31 6 -0.000824922 0.000010466 0.003601108 32 1 -0.000189319 -0.000092845 0.000216763 33 1 -0.000119239 -0.000958131 -0.000649009 34 1 0.000826835 -0.000695059 0.000140024 35 1 -0.000102040 0.000060948 -0.000096216 36 1 -0.001130271 -0.003231296 0.000558442 37 1 -0.000329019 0.000207202 0.000936782 38 1 0.000326968 -0.000897083 -0.000554056 39 1 -0.000260370 0.000294784 0.001128292 40 1 -0.000224018 0.000326036 0.000810020 41 1 0.000342984 -0.000298040 -0.001162624 42 1 -0.000257745 0.001997165 -0.000553945 43 1 0.000760204 -0.001018305 0.001160844 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826118 RMS 0.002069312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013049892 RMS 0.002415282 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=-1.57D-03 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.71D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00820 0.01110 0.01137 0.01177 Eigenvalues --- 0.01415 0.01516 0.01543 0.01577 0.01688 Eigenvalues --- 0.01696 0.01710 0.01786 0.01818 0.01944 Eigenvalues --- 0.02021 0.02065 0.02067 0.02080 0.02128 Eigenvalues --- 0.02136 0.02171 0.02171 0.02171 0.02195 Eigenvalues --- 0.02202 0.02206 0.02209 0.02238 0.02254 Eigenvalues --- 0.02285 0.02313 0.02440 0.02451 0.02511 Eigenvalues --- 0.02548 0.03294 0.04401 0.05486 0.06400 Eigenvalues --- 0.06987 0.07415 0.09275 0.10919 0.12768 Eigenvalues --- 0.15993 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16099 Eigenvalues --- 0.16343 0.16922 0.19469 0.22001 0.22032 Eigenvalues --- 0.22124 0.22975 0.23479 0.23547 0.23673 Eigenvalues --- 0.23817 0.24071 0.24600 0.24961 0.24988 Eigenvalues --- 0.24992 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25864 0.27225 0.27437 0.28109 0.31343 Eigenvalues --- 0.34300 0.34353 0.34949 0.34958 0.35283 Eigenvalues --- 0.35310 0.35355 0.35372 0.35440 0.35522 Eigenvalues --- 0.35528 0.35782 0.35794 0.35879 0.36442 Eigenvalues --- 0.39685 0.40988 0.41553 0.42283 0.42396 Eigenvalues --- 0.42891 0.43926 0.44285 0.45354 0.45514 Eigenvalues --- 0.46329 0.46591 0.46671 0.46853 0.47477 Eigenvalues --- 0.48227 0.48490 0.51516 0.51693 0.52300 Eigenvalues --- 0.53640 0.53836 0.54072 0.55552 0.57008 Eigenvalues --- 0.59381 0.63048 1.26319 RFO step: Lambda=-8.25184396D-04 EMin= 2.29893155D-03 Quartic linear search produced a step of -0.69728. Iteration 1 RMS(Cart)= 0.08924795 RMS(Int)= 0.00392213 Iteration 2 RMS(Cart)= 0.00643027 RMS(Int)= 0.00006138 Iteration 3 RMS(Cart)= 0.00003037 RMS(Int)= 0.00005929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33943 0.00168 0.01109 -0.00704 0.00405 3.34348 R2 3.16275 0.00476 0.02333 -0.01173 0.01161 3.17436 R3 2.55788 -0.00269 -0.01179 0.00683 -0.00496 2.55291 R4 2.59964 0.00298 -0.01616 0.01447 -0.00170 2.59795 R5 1.81999 0.00436 0.00593 -0.00111 0.00482 1.82480 R6 2.65745 -0.00188 0.00752 -0.00930 -0.00177 2.65567 R7 2.57030 -0.00059 -0.00048 -0.00050 -0.00097 2.56934 R8 2.50591 -0.00608 -0.00712 -0.00074 -0.00786 2.49804 R9 2.55813 -0.00313 -0.00002 -0.00393 -0.00395 2.55418 R10 2.49702 -0.00025 -0.00122 0.00067 -0.00055 2.49648 R11 2.53733 0.00413 0.00629 -0.00034 0.00594 2.54327 R12 2.73088 -0.00177 -0.00532 0.00200 -0.00332 2.72756 R13 2.53750 0.00188 -0.00555 0.00626 0.00070 2.53821 R14 2.52468 0.00104 0.00856 -0.00551 0.00305 2.52773 R15 2.19901 -0.00192 -0.00105 0.00002 -0.00104 2.19797 R16 2.04445 -0.00027 0.00018 -0.00087 -0.00069 2.04376 R17 2.03977 0.00046 0.00132 -0.00044 0.00088 2.04064 R18 2.93003 0.00059 -0.00348 0.00521 0.00173 2.93176 R19 2.05240 0.00178 0.00277 -0.00101 0.00176 2.05417 R20 2.05984 0.00171 0.00358 -0.00010 0.00347 2.06331 R21 2.96877 0.00050 0.00122 -0.00248 -0.00126 2.96752 R22 2.78690 0.00433 0.00080 0.00272 0.00351 2.79042 R23 2.63964 0.00142 0.00116 0.00148 0.00273 2.64237 R24 2.64263 0.00220 -0.00131 0.00103 -0.00032 2.64232 R25 2.61970 0.00054 0.00189 -0.00126 0.00074 2.62044 R26 2.04610 0.00071 0.00105 -0.00027 0.00078 2.04688 R27 2.64416 -0.00470 0.00178 -0.00743 -0.00562 2.63853 R28 2.62800 -0.00177 -0.01854 0.01263 -0.00599 2.62201 R29 2.06067 0.00015 -0.00147 0.00126 -0.00021 2.06046 R30 2.59185 0.00128 -0.00841 0.00781 -0.00071 2.59114 R31 2.60649 0.00165 0.00717 -0.00385 0.00332 2.60981 R32 2.05269 -0.00318 -0.00146 -0.00116 -0.00262 2.05007 R33 2.66467 -0.00121 -0.01423 0.00963 -0.00460 2.66007 R34 2.04337 0.00040 0.00024 0.00042 0.00066 2.04403 R35 2.78018 -0.00010 0.00059 -0.00058 0.00001 2.78018 R36 2.65121 -0.00103 -0.00119 -0.00032 -0.00150 2.64971 R37 2.65334 -0.00203 -0.00145 -0.00154 -0.00298 2.65035 R38 2.61807 0.00141 0.00003 0.00179 0.00182 2.61990 R39 2.04622 0.00100 0.00252 -0.00051 0.00201 2.04823 R40 2.65139 -0.00173 -0.00084 -0.00160 -0.00244 2.64895 R41 2.04694 0.00069 0.00168 -0.00030 0.00139 2.04833 R42 2.65248 -0.00103 -0.00145 -0.00018 -0.00163 2.65085 R43 2.69909 0.00156 0.00134 0.00112 0.00245 2.70155 R44 2.61484 0.00187 0.00136 0.00126 0.00262 2.61746 R45 2.04771 0.00047 0.00150 -0.00053 0.00097 2.04869 R46 2.04679 0.00073 0.00122 0.00018 0.00140 2.04819 A1 1.55045 0.00181 -0.00015 0.00445 0.00428 1.55473 A2 1.93208 -0.00402 -0.01908 0.00229 -0.01679 1.91529 A3 1.79373 -0.00260 -0.00127 -0.00912 -0.01039 1.78334 A4 1.79408 -0.00430 -0.00243 -0.01061 -0.01303 1.78105 A5 1.91461 0.00125 -0.00157 0.00594 0.00437 1.91898 A6 2.12192 -0.00269 -0.00665 -0.00097 -0.00761 2.11431 A7 2.24626 0.00144 0.00803 -0.00478 0.00327 2.24953 A8 1.94739 0.00337 0.00558 0.00284 0.00839 1.95578 A9 1.99966 0.00484 0.00376 0.01198 0.01574 2.01541 A10 2.15696 -0.00239 -0.00236 -0.00544 -0.00781 2.14915 A11 2.12651 -0.00245 -0.00137 -0.00657 -0.00795 2.11856 A12 1.92269 0.00081 0.00150 0.00180 0.00329 1.92598 A13 2.22286 -0.00145 -0.00348 -0.00266 -0.00613 2.21673 A14 2.13761 0.00064 0.00200 0.00085 0.00286 2.14047 A15 1.94752 0.00318 0.00902 -0.00007 0.00896 1.95648 A16 1.88692 -0.00137 -0.00586 -0.00032 -0.00620 1.88073 A17 1.90374 -0.00058 0.00457 -0.00481 -0.00024 1.90350 A18 1.93012 -0.00136 -0.00592 0.00188 -0.00404 1.92608 A19 1.88708 -0.00064 -0.00329 0.00206 -0.00119 1.88590 A20 1.90814 0.00077 0.00156 0.00119 0.00275 1.91089 A21 1.83185 0.00460 0.00215 -0.00230 -0.00003 1.83182 A22 1.97105 -0.00421 -0.01509 0.00017 -0.01484 1.95622 A23 1.97422 -0.00563 -0.00883 -0.01188 -0.02060 1.95362 A24 1.93464 -0.00431 -0.00601 0.00802 0.00196 1.93659 A25 1.91692 -0.00006 0.01738 -0.00402 0.01321 1.93013 A26 1.83693 0.00918 0.01047 0.00997 0.02032 1.85725 A27 2.09112 -0.01099 -0.00203 -0.00799 -0.01000 2.08113 A28 2.13383 0.01305 -0.00665 0.01722 0.01059 2.14442 A29 2.05784 -0.00209 0.00775 -0.00905 -0.00112 2.05672 A30 2.06861 0.00226 0.00904 -0.00338 0.00597 2.07458 A31 2.13541 -0.00179 -0.00438 0.00347 -0.00096 2.13446 A32 2.07855 -0.00046 -0.00544 0.00037 -0.00514 2.07341 A33 2.05770 0.00123 0.00614 -0.00174 0.00429 2.06199 A34 2.09460 -0.00119 -0.00093 -0.00186 -0.00291 2.09169 A35 2.13060 -0.00006 -0.00572 0.00345 -0.00212 2.12848 A36 2.09048 -0.00101 -0.02494 0.01719 -0.00774 2.08274 A37 2.05479 0.00051 0.01412 -0.01023 0.00393 2.05872 A38 2.13724 0.00051 0.01020 -0.00679 0.00345 2.14069 A39 2.04600 0.00387 0.05261 -0.03453 0.01785 2.06384 A40 2.04002 0.00679 0.01821 -0.00708 0.01104 2.05106 A41 2.07370 -0.00379 0.02125 -0.02013 0.00104 2.07475 A42 2.16946 -0.00300 -0.04005 0.02724 -0.01305 2.15641 A43 2.23273 -0.00283 0.00098 -0.00666 -0.00568 2.22706 A44 2.04013 0.00262 0.00314 0.00120 0.00434 2.04447 A45 2.01025 0.00021 -0.00407 0.00547 0.00140 2.01166 A46 1.97740 -0.00363 -0.00509 -0.00341 -0.00851 1.96889 A47 2.18775 0.00121 0.00107 -0.00039 0.00068 2.18844 A48 2.11580 0.00244 0.00456 0.00381 0.00839 2.12419 A49 1.95560 -0.00132 -0.00444 0.00051 -0.00398 1.95163 A50 2.09016 0.00161 0.00486 0.00074 0.00561 2.09578 A51 2.23739 -0.00029 -0.00049 -0.00113 -0.00161 2.23578 A52 1.99388 -0.00023 0.00407 -0.00425 -0.00023 1.99365 A53 2.10458 -0.00041 -0.00750 0.00555 -0.00194 2.10263 A54 2.18470 0.00064 0.00343 -0.00135 0.00210 2.18680 A55 2.11362 0.00220 0.00546 0.00067 0.00613 2.11975 A56 2.08329 -0.00094 -0.00072 -0.00146 -0.00218 2.08111 A57 2.08627 -0.00126 -0.00474 0.00079 -0.00395 2.08233 A58 2.10121 0.00087 0.00311 -0.00049 0.00262 2.10383 A59 2.11433 -0.00091 -0.00471 0.00110 -0.00361 2.11072 A60 2.06764 0.00004 0.00159 -0.00060 0.00099 2.06862 A61 2.08527 0.00088 0.00303 -0.00040 0.00263 2.08790 A62 2.09475 0.00056 0.00298 0.00007 0.00305 2.09781 A63 2.10316 -0.00144 -0.00601 0.00033 -0.00568 2.09748 A64 2.10639 -0.00210 -0.00713 0.00080 -0.00633 2.10007 A65 2.08923 0.00060 0.00222 0.00009 0.00232 2.09154 A66 2.08757 0.00150 0.00491 -0.00090 0.00401 2.09158 A67 2.08156 0.00154 0.00516 -0.00042 0.00474 2.08630 A68 2.10295 -0.00156 -0.00620 0.00037 -0.00582 2.09712 A69 2.09868 0.00002 0.00103 0.00005 0.00108 2.09976 A70 2.10566 0.00008 0.00057 -0.00028 0.00029 2.10595 A71 2.08687 -0.00107 -0.00597 0.00120 -0.00477 2.08210 A72 2.09066 0.00100 0.00540 -0.00092 0.00448 2.09514 A73 3.13060 0.00107 0.01078 -0.00611 0.00467 3.13527 A74 3.14097 0.00003 0.00044 -0.00063 -0.00019 3.14078 D1 -0.00871 0.00008 -0.00246 0.01506 0.01258 0.00387 D2 3.06139 0.00055 0.00719 0.01537 0.02253 3.08392 D3 0.00502 -0.00012 0.00137 -0.01658 -0.01525 -0.01023 D4 3.13915 -0.00006 -0.00449 -0.00051 -0.00499 3.13416 D5 -2.92349 0.00210 0.00908 -0.00210 0.00701 -2.91648 D6 -0.81403 -0.00254 -0.00517 0.00631 0.00112 -0.81291 D7 1.27011 0.00231 -0.00857 0.01084 0.00226 1.27238 D8 0.00252 -0.00004 -0.00175 0.00573 0.00399 0.00651 D9 3.13302 0.00013 0.00140 0.00167 0.00307 3.13609 D10 -0.00380 0.00002 -0.00018 -0.00134 -0.00150 -0.00531 D11 -3.13665 -0.00017 -0.00461 -0.00086 -0.00546 3.14108 D12 -0.00221 -0.00003 -0.00281 0.00623 0.00338 0.00117 D13 -3.11618 -0.00004 0.00287 -0.00064 0.00226 -3.11392 D14 -0.00023 0.00004 0.00287 -0.00749 -0.00463 -0.00486 D15 -3.13094 -0.00012 -0.00022 -0.00351 -0.00373 -3.13467 D16 0.00398 0.00002 0.00196 -0.00312 -0.00116 0.00281 D17 3.13733 0.00019 0.00613 -0.00359 0.00253 3.13986 D18 3.11542 -0.00005 -0.00465 0.00447 -0.00016 3.11526 D19 -0.03441 0.00012 -0.00049 0.00400 0.00354 -0.03088 D20 1.79368 -0.00057 -0.00567 0.00256 -0.00310 1.79059 D21 -0.33251 0.00004 -0.00001 0.00048 0.00047 -0.33204 D22 -2.40577 0.00023 -0.00107 0.00196 0.00086 -2.40490 D23 -1.31459 -0.00057 0.00149 -0.00592 -0.00440 -1.31899 D24 2.84241 0.00004 0.00715 -0.00800 -0.00084 2.84157 D25 0.76915 0.00023 0.00609 -0.00652 -0.00045 0.76870 D26 0.00998 0.00001 0.00291 -0.00890 -0.00600 0.00397 D27 -3.06343 -0.00039 -0.00618 -0.00902 -0.01522 -3.07864 D28 -0.00615 -0.00013 -0.00191 -0.00399 -0.00590 -0.01205 D29 -3.13997 -0.00005 -0.00203 0.00299 0.00094 -3.13902 D30 1.13384 0.00030 0.00406 -0.00460 -0.00050 1.13334 D31 -0.99945 0.00492 0.02412 -0.00783 0.01630 -0.98315 D32 -3.02195 -0.00372 0.00432 -0.02229 -0.01801 -3.03995 D33 -3.04830 -0.00024 -0.00141 -0.00377 -0.00514 -3.05343 D34 1.10159 0.00439 0.01866 -0.00701 0.01166 1.11326 D35 -0.92090 -0.00425 -0.00114 -0.02146 -0.02264 -0.94354 D36 -0.95973 -0.00050 -0.00497 0.00006 -0.00489 -0.96462 D37 -3.09303 0.00413 0.01509 -0.00318 0.01191 -3.08112 D38 1.16766 -0.00452 -0.00471 -0.01763 -0.02240 1.14527 D39 -0.15388 0.00199 0.10643 0.00134 0.10776 -0.04612 D40 3.01862 0.00355 0.12939 -0.00570 0.12379 -3.14078 D41 1.89603 0.00218 0.09568 0.00395 0.09949 1.99551 D42 -1.21466 0.00374 0.11864 -0.00309 0.11551 -1.09915 D43 -2.31563 0.00523 0.11944 0.00915 0.12858 -2.18705 D44 0.85686 0.00679 0.14240 0.00210 0.14461 1.00147 D45 0.11141 0.00162 0.01022 -0.01685 -0.00658 0.10483 D46 -3.04334 0.00181 0.02085 -0.01624 0.00463 -3.03871 D47 -1.92867 -0.00061 0.00159 -0.00393 -0.00233 -1.93100 D48 1.19976 -0.00042 0.01222 -0.00333 0.00889 1.20864 D49 2.27115 -0.00070 -0.00675 -0.01699 -0.02376 2.24739 D50 -0.88361 -0.00050 0.00388 -0.01638 -0.01254 -0.89615 D51 -3.12625 0.00016 0.01073 -0.00072 0.01000 -3.11625 D52 -0.02284 0.00064 -0.00724 0.01361 0.00635 -0.01649 D53 -0.01423 -0.00106 -0.01175 0.00648 -0.00501 -0.01924 D54 3.08919 -0.00057 -0.02972 0.02082 -0.00866 3.08053 D55 0.02972 0.00404 0.02330 0.01321 0.03662 0.06635 D56 -3.11007 -0.00112 -0.00867 -0.00445 -0.01308 -3.12315 D57 -3.08153 0.00573 0.04618 0.00629 0.05259 -3.02893 D58 0.06186 0.00057 0.01420 -0.01137 0.00289 0.06475 D59 3.11207 0.00132 0.01381 0.01112 0.02501 3.13707 D60 -0.05542 0.00048 -0.00213 0.00412 0.00211 -0.05331 D61 0.00739 0.00088 0.03116 -0.00281 0.02844 0.03583 D62 3.12308 0.00004 0.01522 -0.00982 0.00554 3.12863 D63 -3.08640 -0.00048 -0.00563 -0.01569 -0.02121 -3.10761 D64 0.09368 -0.00067 0.00817 -0.02038 -0.01216 0.08152 D65 0.08163 0.00035 0.01045 -0.00855 0.00196 0.08359 D66 -3.02148 0.00015 0.02424 -0.01323 0.01102 -3.01046 D67 -0.03465 -0.00073 -0.00732 0.00344 -0.00384 -0.03849 D68 3.06657 -0.00052 -0.02172 0.00831 -0.01335 3.05322 D69 3.10674 -0.00507 -0.03759 -0.01167 -0.04903 3.05771 D70 -0.03668 0.00020 -0.00492 0.00632 0.00132 -0.03536 D71 0.08463 -0.00017 -0.00355 -0.00059 -0.00414 0.08049 D72 -3.13376 0.00009 0.00651 -0.00055 0.00597 -3.12779 D73 -3.04399 -0.00038 -0.01402 -0.00116 -0.01520 -3.05918 D74 0.02080 -0.00011 -0.00396 -0.00112 -0.00509 0.01571 D75 -0.00054 0.00017 -0.00006 0.01573 0.01566 0.01511 D76 3.13286 0.00008 0.00001 0.00842 0.00841 3.14126 D77 -3.13390 0.00009 0.00636 -0.00204 0.00433 -3.12956 D78 -0.00049 0.00000 0.00643 -0.00935 -0.00292 -0.00341 D79 -3.05473 -0.00004 0.00512 -0.01003 -0.00492 -3.05965 D80 0.08673 -0.00007 0.00469 -0.00989 -0.00520 0.08153 D81 0.09554 0.00004 0.00499 -0.00225 0.00275 0.09828 D82 -3.04619 0.00002 0.00457 -0.00211 0.00246 -3.04373 D83 -3.13989 -0.00001 0.00087 -0.00077 0.00010 -3.13979 D84 0.00665 0.00004 0.00280 -0.00152 0.00128 0.00792 D85 0.00184 0.00002 0.00130 -0.00091 0.00038 0.00222 D86 -3.13481 0.00006 0.00322 -0.00166 0.00156 -3.13325 D87 3.14082 -0.00002 -0.00109 0.00035 -0.00074 3.14008 D88 0.00080 -0.00001 -0.00160 0.00096 -0.00064 0.00016 D89 -0.00091 -0.00004 -0.00151 0.00049 -0.00102 -0.00192 D90 -3.14092 -0.00004 -0.00201 0.00109 -0.00092 3.14134 D91 -0.00141 0.00001 -0.00015 0.00056 0.00041 -0.00100 D92 -3.14126 0.00002 0.00053 0.00008 0.00061 -3.14065 D93 3.13537 -0.00003 -0.00205 0.00130 -0.00075 3.13462 D94 -0.00448 -0.00002 -0.00137 0.00082 -0.00055 -0.00503 D95 0.00005 -0.00003 -0.00082 0.00022 -0.00060 -0.00054 D96 -3.14153 -0.00000 -0.00012 0.00015 0.00004 -3.14150 D97 3.13989 -0.00003 -0.00149 0.00070 -0.00079 3.13911 D98 -0.00169 -0.00001 -0.00079 0.00063 -0.00016 -0.00185 D99 0.00087 0.00000 0.00061 -0.00063 -0.00003 0.00084 D100 3.14114 0.00002 0.00077 -0.00034 0.00043 3.14156 D101 -3.14073 -0.00002 -0.00009 -0.00057 -0.00066 -3.14139 D102 -0.00047 -0.00000 0.00007 -0.00027 -0.00020 -0.00067 D103 -0.00043 0.00003 0.00056 0.00027 0.00084 0.00040 D104 3.13958 0.00002 0.00106 -0.00033 0.00073 3.14031 D105 -3.14070 0.00002 0.00040 -0.00002 0.00038 -3.14032 D106 -0.00069 0.00001 0.00090 -0.00062 0.00028 -0.00041 Item Value Threshold Converged? Maximum Force 0.013050 0.000002 NO RMS Force 0.002415 0.000001 NO Maximum Displacement 0.576528 0.000006 NO RMS Displacement 0.091174 0.000004 NO Predicted change in Energy=-1.092214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174549 5.378049 7.706603 2 9 0 -0.330443 7.410283 1.423576 3 9 0 2.911201 10.211335 4.778976 4 8 0 2.696899 5.954968 5.042229 5 1 0 1.751968 5.758437 5.011404 6 7 0 5.194905 6.029117 1.680748 7 7 0 4.942359 8.115457 2.530665 8 7 0 4.749248 7.181816 3.488727 9 7 0 1.872925 7.745612 8.746149 10 7 0 -0.062511 9.099958 15.976846 11 6 0 5.201998 7.372264 1.469769 12 6 0 4.900739 5.950453 2.967105 13 6 0 4.398763 7.557741 4.837482 14 6 0 2.890117 7.344203 5.129535 15 6 0 2.001981 8.129643 4.099840 16 6 0 1.196417 7.415001 3.207902 17 6 0 0.438488 8.115490 2.281760 18 6 0 0.408576 9.511174 2.255504 19 6 0 1.232742 10.224959 3.113668 20 6 0 2.017264 9.523712 3.992812 21 6 0 2.540839 7.866782 6.465700 22 6 0 2.184273 7.143249 7.586709 23 6 0 1.742173 5.517330 9.323816 24 6 0 1.633007 6.863006 9.722194 25 6 0 1.271055 7.323252 11.071870 26 6 0 1.110230 6.421732 12.133690 27 6 0 0.766746 6.876041 13.397691 28 6 0 0.580396 8.248444 13.613862 29 6 0 0.740443 9.159677 12.559441 30 6 0 1.083391 8.694164 11.300796 31 6 0 0.226261 8.721814 14.915499 32 1 0 5.415078 7.818521 0.507939 33 1 0 4.792467 5.051367 3.555343 34 1 0 1.172460 6.332257 3.189814 35 1 0 -0.302385 9.994678 1.584969 36 1 0 2.564330 8.943318 6.597689 37 1 0 1.586899 4.629523 9.921863 38 1 0 1.256353 5.357655 11.988164 39 1 0 0.644715 6.174267 14.214712 40 1 0 0.595626 10.220505 12.729685 41 1 0 1.207988 9.390865 10.479925 42 1 0 4.665318 8.603186 4.970150 43 1 0 4.969153 6.944695 5.538180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.062675 0.000000 3 F 5.698624 5.441769 0.000000 4 O 2.775712 4.937346 4.269881 0.000000 5 H 2.754518 4.465147 4.607184 0.965645 0.000000 6 N 6.771808 5.701160 5.683772 4.188685 4.797953 7 N 6.476459 5.433724 3.684183 4.002219 4.678483 8 N 5.260525 5.488197 3.771093 2.851430 3.650786 9 N 2.603265 7.654237 4.785005 4.195756 4.232236 10 N 9.340982 14.653479 11.639176 11.707739 11.605991 11 C 7.213906 5.532765 4.925335 4.587670 5.200992 12 C 5.497509 5.646136 5.039469 3.027056 3.759093 13 C 4.234388 5.834542 3.042666 2.346730 3.205194 14 C 3.319500 4.910244 2.888560 1.405322 1.955503 15 C 4.539800 3.622163 2.370939 2.469862 2.552660 16 C 5.034305 2.348434 3.637065 2.783505 2.511068 17 C 6.319527 1.350944 4.091817 4.169948 3.838214 18 C 7.065116 2.377393 3.622329 5.064471 4.845898 19 C 6.743485 3.636256 2.364458 4.908760 4.880658 20 C 5.568078 4.071766 1.374774 3.781416 3.909630 21 C 2.804960 5.820280 2.911896 2.388652 2.680003 22 C 1.769293 6.661779 4.221960 2.854676 2.955806 23 C 1.679799 8.384080 6.637461 4.408517 4.319158 24 C 2.561439 8.545274 6.105776 4.884514 4.840018 25 C 3.990631 9.780692 7.115590 6.345219 6.277673 26 C 4.671311 10.851695 8.467373 7.281772 7.181834 27 C 6.050981 12.036140 9.487104 8.624826 8.517601 28 C 6.758416 12.252967 9.345631 9.122090 9.031888 29 C 6.317230 11.323191 8.145785 8.402759 8.340533 30 C 5.010535 10.060156 6.940954 7.019706 6.972944 31 C 8.181978 13.566946 10.591350 10.547084 10.449904 32 H 8.263032 5.832329 5.498791 5.605453 6.159831 33 H 4.918656 6.029355 5.626873 2.723734 3.444516 34 H 4.723990 2.557430 4.538271 2.428519 1.995818 35 H 8.057473 2.589581 4.536051 6.104720 5.822934 36 H 3.754033 6.123834 2.244082 3.371538 3.649617 37 H 2.411016 9.144928 7.704524 5.176846 5.041260 38 H 4.378957 10.878498 8.846984 7.118847 7.005815 39 H 6.732743 12.887661 10.510375 9.401808 9.278998 40 H 7.153581 11.686875 8.281048 9.039200 8.989942 41 H 4.972750 9.397176 6.006241 6.602332 6.587501 42 H 4.908525 6.241701 2.387386 3.300443 4.072089 43 H 3.868624 6.725507 3.934780 2.527580 3.469147 6 7 8 9 10 6 N 0.000000 7 N 2.266927 0.000000 8 N 2.190004 1.351615 0.000000 9 N 7.993861 6.941935 6.019268 0.000000 10 N 15.538626 14.381159 13.519815 7.606782 0.000000 11 C 1.359635 1.321079 2.077847 8.010482 15.529174 12 C 1.321907 2.208949 1.345843 6.766653 14.276084 13 C 3.596597 2.434738 1.443364 4.657556 12.098215 14 C 4.351509 3.400096 2.484952 3.778321 11.378262 15 C 4.523161 3.332917 2.969733 4.663939 12.094085 16 C 4.498976 3.870578 3.571533 5.589199 12.941017 17 C 5.228544 4.510744 4.572873 6.631949 13.739562 18 C 5.946765 4.751729 5.078207 6.884040 13.735583 19 C 5.946183 4.307104 4.665534 6.187232 12.977082 20 C 5.258825 3.560511 3.633499 5.077074 12.170542 21 C 5.772075 4.616670 3.769432 2.379336 9.937809 22 C 6.722022 5.840874 4.834670 1.343161 8.903435 23 C 8.402367 7.945965 6.772095 2.305654 7.768843 24 C 8.834442 8.014895 6.976296 1.337617 6.855611 25 C 10.259852 9.330501 8.343973 2.439183 5.384595 26 C 11.229547 10.477214 9.410396 3.716153 4.828878 27 C 12.554388 11.707441 10.683697 4.859695 3.505069 28 C 12.985312 11.911409 11.001608 5.061433 2.592701 29 C 12.165057 10.923500 10.112383 4.221764 3.510976 30 C 10.795942 9.599049 8.760943 2.837135 4.831480 31 C 14.390855 13.266250 12.385480 6.459517 1.163115 32 H 2.150796 2.098345 3.119907 8.967735 16.460046 33 H 2.152222 3.234359 2.131928 6.536601 13.937562 34 H 4.306883 4.222135 3.688430 5.775906 13.141290 35 H 6.779015 5.650942 6.087321 7.814907 14.421656 36 H 6.291964 4.783416 4.188365 2.555077 9.741325 37 H 9.104535 8.834063 7.609197 3.342772 7.705073 38 H 11.054677 10.518384 9.368474 4.073471 5.626173 39 H 13.335125 12.599798 11.528620 5.820894 3.487830 40 H 12.680699 11.284739 10.577405 4.860570 3.497545 41 H 10.228508 8.874848 8.142313 2.480922 5.649330 42 H 4.210281 2.503142 2.054738 4.773998 11.989433 43 H 3.971024 3.227468 2.074811 4.529808 11.786795 11 12 13 14 15 11 C 0.000000 12 C 2.086700 0.000000 13 C 3.467143 2.516677 0.000000 14 C 4.328911 3.265156 1.551420 0.000000 15 C 4.210820 3.799310 2.572110 1.570341 0.000000 16 C 4.366648 3.990600 3.595959 2.562480 1.398284 17 C 4.889043 5.006872 4.746217 3.836038 2.397942 18 C 5.307467 5.776213 5.138492 4.371940 2.801632 19 C 5.157060 5.634455 4.484336 3.887076 2.440208 20 C 4.597500 4.704751 3.201569 2.608499 1.398255 21 C 5.682046 4.634826 2.489675 1.476625 2.440647 22 C 6.824666 5.490235 3.554436 2.564430 3.628286 23 C 8.780502 7.111393 5.598923 4.716698 5.846504 24 C 9.005530 7.559236 5.656189 4.785854 5.775065 25 C 10.375696 8.985900 6.978907 6.158989 7.056467 26 C 11.461469 9.930575 8.083292 7.285406 8.261653 27 C 12.735503 11.258052 9.323811 8.549286 9.462947 28 C 13.023283 11.717489 9.595929 8.839472 9.620376 29 C 12.086403 10.937096 8.693570 7.944844 8.614946 30 C 10.740551 9.568202 7.352386 6.570473 7.281226 31 C 14.400240 13.126131 10.969561 10.235187 10.976445 32 H 1.081511 3.130770 4.454867 5.287679 4.964653 33 H 3.147045 1.079862 2.842674 3.369586 4.190354 34 H 4.503038 3.754389 3.824350 2.781528 2.178726 35 H 6.098242 6.733391 6.214361 5.457199 3.887548 36 H 5.976711 5.253302 2.895392 2.195173 2.686551 37 H 9.593199 7.816332 6.506303 5.659883 6.805812 38 H 11.413299 9.747433 8.114640 7.325050 8.394375 39 H 13.588141 12.027987 10.195063 9.431385 10.391164 40 H 12.494673 11.492402 9.156475 8.443938 8.990204 41 H 10.060307 9.050707 6.736360 5.970348 6.551838 42 H 3.749115 3.332356 1.087017 2.182150 2.841663 43 H 4.097438 2.757467 1.091856 2.156151 3.503860 16 17 18 19 20 16 C 0.000000 17 C 1.386680 0.000000 18 C 2.433454 1.396252 0.000000 19 C 2.811772 2.402659 1.387510 0.000000 20 C 2.395106 2.720904 2.367757 1.371174 0.000000 21 C 3.553143 4.689040 4.997632 4.302120 3.022370 22 C 4.497072 5.668818 6.097698 5.514566 4.313999 23 C 6.426773 7.618437 8.227412 7.809432 6.674307 24 C 6.552200 7.639088 8.016452 7.425333 6.328730 25 C 7.864857 8.864922 9.124647 8.470794 7.450631 26 C 8.981297 10.019011 10.373790 9.789808 8.758931 27 C 10.213075 11.189635 11.455154 10.825597 9.850163 28 C 10.457443 11.333771 11.429624 10.704496 9.810989 29 C 9.523817 10.335001 10.315271 9.518394 8.668905 30 C 8.194142 9.060562 9.107151 8.330348 7.413966 31 C 11.820187 12.650061 12.685891 11.939668 11.097559 32 H 5.024911 5.291605 5.566338 5.483858 5.157243 33 H 4.317297 5.474303 6.387328 6.295456 5.281571 34 H 1.083160 2.131478 3.400290 3.893914 3.397629 35 H 3.396329 2.136763 1.090347 2.178661 3.376431 36 H 3.962019 4.881777 4.881015 3.943873 2.724247 37 H 7.279330 8.475966 9.164717 8.819629 7.700126 38 H 9.018274 10.123677 10.615796 10.121654 9.047688 39 H 11.090251 12.091576 12.418268 11.831612 10.843887 40 H 9.944655 10.659030 10.499839 9.637101 8.879162 41 H 7.535681 8.332384 8.264057 7.413370 6.538746 42 H 4.068240 5.033029 5.129678 4.226020 2.968964 43 H 4.459251 5.701049 6.177511 5.531650 4.213447 21 22 23 24 25 21 C 0.000000 22 C 1.381050 0.000000 23 C 3.785052 2.420043 0.000000 24 C 3.526539 2.223225 1.407646 0.000000 25 C 4.808802 3.607314 2.557147 1.471210 0.000000 26 C 6.021704 4.727493 3.018723 2.506657 1.402164 27 C 7.223675 5.987345 4.403864 3.776222 2.421522 28 C 7.421942 6.334071 5.216628 4.262922 2.791901 29 C 6.484341 5.556860 4.973874 3.757837 2.422163 30 C 5.117311 4.172736 3.799305 2.479355 1.402506 31 C 8.802696 7.748345 6.620697 5.692497 4.221500 32 H 6.615020 7.810446 9.823716 10.005977 11.358470 33 H 4.633203 5.237419 6.541918 7.162003 8.605811 34 H 3.867643 4.584120 6.214070 6.570068 7.944722 35 H 6.036008 7.094716 9.171511 8.931268 9.980657 36 H 1.084852 2.088745 4.454785 3.867505 4.931072 37 H 4.830622 3.482616 1.081652 2.242864 2.945921 38 H 6.200260 4.839648 2.712981 2.746374 2.168729 39 H 8.155187 6.873106 5.055377 4.651214 3.404398 40 H 6.968599 6.200283 5.918984 4.625361 3.405676 41 H 4.495923 3.791518 4.077526 2.672989 2.151604 42 H 2.700439 3.890165 6.084545 5.899582 7.098608 43 H 2.758124 3.462867 5.175114 5.351871 6.666405 26 27 28 29 30 26 C 0.000000 27 C 1.386390 0.000000 28 C 2.410085 1.401765 0.000000 29 C 2.795415 2.432765 1.402770 0.000000 30 C 2.420408 2.793350 2.408723 1.385100 0.000000 31 C 3.716213 2.450050 1.429598 2.450942 3.715039 32 H 12.475609 13.734663 13.975843 12.995753 11.662591 33 H 9.435296 10.789239 11.363831 10.694433 9.328411 34 H 8.944540 10.230399 10.615229 9.796472 8.448347 35 H 11.226617 12.264149 12.186997 11.055485 9.899950 36 H 6.254607 7.331096 7.324311 6.238258 4.937051 37 H 2.886417 4.219108 5.266924 5.309952 4.321606 38 H 1.083878 2.128845 3.384741 3.879161 3.410965 39 H 2.146764 1.083928 2.160409 3.414931 3.877270 40 H 3.879523 3.414814 2.161256 1.084118 2.146941 41 H 3.400036 3.877164 3.394196 2.143930 1.083858 42 H 8.289372 9.444858 9.566932 8.562223 7.274308 43 H 7.659342 8.912735 9.283188 8.490361 7.167114 31 32 33 34 35 31 C 0.000000 32 H 15.340064 0.000000 33 H 12.781846 4.163106 0.000000 34 H 12.004040 5.234620 3.857297 0.000000 35 H 13.401593 6.211685 7.367239 4.261927 0.000000 36 H 8.643009 6.817403 5.419202 4.513154 5.869478 37 H 6.598074 10.651133 7.140462 6.956404 10.092476 38 H 4.576893 12.455778 9.149338 8.852562 11.496004 39 H 2.675108 14.606011 11.492906 11.038653 13.228867 40 H 2.675872 13.355438 11.335873 10.317963 11.183117 41 H 4.591921 10.936744 8.923540 7.905825 9.042458 42 H 10.891707 4.592294 3.825345 4.530648 6.170394 43 H 10.657734 5.125012 2.747281 4.506083 7.260811 36 37 38 39 40 36 H 0.000000 37 H 5.533022 0.000000 38 H 6.604923 2.215634 0.000000 39 H 8.328961 4.658593 2.449178 0.000000 40 H 6.565697 6.334474 4.963238 4.310424 0.000000 41 H 4.136631 4.808886 4.306264 4.961090 2.474815 42 H 2.679314 7.055928 8.450269 10.369514 8.910022 43 H 3.301549 6.001361 7.609591 9.725046 9.031966 41 42 43 41 H 0.000000 42 H 6.552189 0.000000 43 H 6.674650 1.779204 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3141790 0.0583265 0.0551298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.3021460899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.029034 -0.005871 0.001402 Rot= 0.999999 -0.000034 -0.000284 -0.001476 Ang= -0.17 deg. B after Tr= 0.012329 -0.017008 0.008176 Rot= 1.000000 0.000581 -0.000398 -0.000458 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3373 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2564 1771. Error on total polarization charges = 0.01021 SCF Done: E(RAPF) = -1753.54774558 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000560839 -0.001188727 -0.000860680 2 9 0.000568001 0.001013016 0.000795194 3 9 0.000599085 -0.001776675 0.001533180 4 8 0.001298225 -0.001559254 -0.000605000 5 1 -0.001571084 0.000231859 -0.000681897 6 7 -0.000778556 0.001426241 0.001298709 7 7 -0.000795413 -0.001559289 -0.000854400 8 7 -0.000302163 0.000673961 0.002973898 9 7 -0.000376378 -0.000593366 0.000663454 10 7 0.000200129 0.000027716 -0.000748840 11 6 0.001201464 0.000755004 -0.002029982 12 6 0.000364486 -0.000626463 -0.000650085 13 6 -0.000228867 -0.000301318 -0.001251389 14 6 0.000051036 0.002268639 -0.001276292 15 6 0.000490168 -0.000047096 0.001081414 16 6 -0.000594157 -0.000104670 0.000553609 17 6 -0.000520003 -0.000381728 -0.000674876 18 6 -0.000113355 0.000540032 -0.000263109 19 6 -0.000893422 -0.002659147 -0.000521223 20 6 0.001489586 0.000222330 -0.000045530 21 6 -0.000058608 0.000982181 0.000620986 22 6 0.000961304 0.001437868 -0.000195342 23 6 0.000650273 0.000183482 0.001712592 24 6 -0.000622143 0.000094953 -0.000698574 25 6 0.000115459 -0.000454538 -0.000271716 26 6 -0.000165916 0.000911803 0.000176538 27 6 0.000151640 0.000296430 -0.000795507 28 6 -0.000105300 0.000612659 0.000271372 29 6 0.000182145 -0.001088064 -0.000242410 30 6 -0.000016562 0.000086048 0.000176673 31 6 -0.000312684 -0.000262744 0.001190647 32 1 0.000098860 0.000091203 -0.000323874 33 1 -0.000133536 -0.000274304 0.000047090 34 1 0.000305771 -0.000125376 -0.000545633 35 1 0.000028745 0.000085466 -0.000020316 36 1 -0.000251423 0.000603904 -0.000359804 37 1 -0.000119620 0.000095330 0.000301266 38 1 0.000126224 -0.000337996 -0.000161958 39 1 -0.000069075 0.000032073 0.000345259 40 1 -0.000075364 0.000177376 0.000255475 41 1 0.000116641 -0.000111637 -0.000328038 42 1 -0.000293435 0.000857789 -0.000181487 43 1 -0.000041339 -0.000254971 0.000590605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973898 RMS 0.000802985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004859367 RMS 0.000818861 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= -4.26D-04 DEPred=-1.09D-03 R= 3.90D-01 Trust test= 3.90D-01 RLast= 1.98D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00858 0.01117 0.01135 0.01174 Eigenvalues --- 0.01411 0.01500 0.01550 0.01584 0.01689 Eigenvalues --- 0.01691 0.01726 0.01785 0.01819 0.01948 Eigenvalues --- 0.02032 0.02067 0.02067 0.02083 0.02129 Eigenvalues --- 0.02136 0.02171 0.02171 0.02173 0.02200 Eigenvalues --- 0.02203 0.02206 0.02212 0.02251 0.02262 Eigenvalues --- 0.02281 0.02313 0.02443 0.02460 0.02511 Eigenvalues --- 0.02548 0.03222 0.04384 0.05481 0.06730 Eigenvalues --- 0.07256 0.07414 0.09437 0.11091 0.12818 Eigenvalues --- 0.15989 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16131 Eigenvalues --- 0.16291 0.17101 0.19312 0.22002 0.22120 Eigenvalues --- 0.22194 0.22983 0.23476 0.23595 0.23694 Eigenvalues --- 0.23862 0.24083 0.24673 0.24972 0.24975 Eigenvalues --- 0.24990 0.24997 0.24999 0.25000 0.25311 Eigenvalues --- 0.26260 0.26989 0.27651 0.28068 0.34248 Eigenvalues --- 0.34341 0.34949 0.34954 0.35098 0.35290 Eigenvalues --- 0.35349 0.35365 0.35429 0.35505 0.35525 Eigenvalues --- 0.35626 0.35786 0.35797 0.35892 0.38807 Eigenvalues --- 0.39764 0.40989 0.41575 0.42228 0.42363 Eigenvalues --- 0.43595 0.44081 0.44936 0.45359 0.45644 Eigenvalues --- 0.46568 0.46599 0.46636 0.47285 0.48184 Eigenvalues --- 0.48250 0.50261 0.51520 0.52105 0.52194 Eigenvalues --- 0.53679 0.53871 0.54313 0.55523 0.57328 Eigenvalues --- 0.59393 0.63143 1.26342 RFO step: Lambda=-2.66151404D-04 EMin= 2.30810874D-03 Quartic linear search produced a step of -0.31449. Iteration 1 RMS(Cart)= 0.03555447 RMS(Int)= 0.00022835 Iteration 2 RMS(Cart)= 0.00043174 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34348 0.00137 0.00373 -0.00051 0.00322 3.34670 R2 3.17436 0.00152 0.00687 -0.00328 0.00360 3.17796 R3 2.55291 -0.00136 -0.00376 0.00195 -0.00181 2.55111 R4 2.59795 0.00038 -0.00676 0.00713 0.00037 2.59832 R5 1.82480 0.00151 0.00116 0.00095 0.00210 1.82691 R6 2.65567 0.00143 0.00395 -0.00236 0.00159 2.65726 R7 2.56934 -0.00038 0.00009 -0.00067 -0.00059 2.56875 R8 2.49804 0.00019 -0.00074 0.00003 -0.00071 2.49733 R9 2.55418 0.00115 0.00123 -0.00044 0.00079 2.55498 R10 2.49648 0.00001 -0.00038 0.00034 -0.00004 2.49643 R11 2.54327 0.00040 0.00097 0.00011 0.00108 2.54435 R12 2.72756 -0.00065 -0.00136 0.00010 -0.00126 2.72630 R13 2.53821 0.00020 -0.00273 0.00306 0.00034 2.53854 R14 2.52773 -0.00057 0.00290 -0.00330 -0.00039 2.52734 R15 2.19797 -0.00072 -0.00015 -0.00029 -0.00044 2.19753 R16 2.04376 0.00034 0.00030 0.00017 0.00047 2.04423 R17 2.04064 0.00027 0.00032 0.00020 0.00052 2.04116 R18 2.93176 -0.00069 -0.00211 0.00094 -0.00117 2.93059 R19 2.05417 0.00073 0.00069 0.00064 0.00134 2.05550 R20 2.06331 0.00050 0.00052 0.00069 0.00121 2.06452 R21 2.96752 -0.00363 0.00095 -0.00937 -0.00842 2.95909 R22 2.79042 0.00154 -0.00075 0.00359 0.00284 2.79326 R23 2.64237 0.00038 -0.00034 0.00112 0.00081 2.64319 R24 2.64232 -0.00337 -0.00049 -0.00401 -0.00452 2.63780 R25 2.62044 0.00047 0.00062 0.00012 0.00077 2.62122 R26 2.04688 0.00013 0.00023 0.00004 0.00027 2.04715 R27 2.63853 -0.00027 0.00257 -0.00345 -0.00087 2.63766 R28 2.62201 -0.00062 -0.00648 0.00532 -0.00118 2.62083 R29 2.06046 0.00003 -0.00060 0.00063 0.00004 2.06050 R30 2.59114 -0.00021 -0.00357 0.00324 -0.00036 2.59078 R31 2.60981 0.00066 0.00219 -0.00109 0.00110 2.61091 R32 2.05007 0.00055 0.00016 0.00054 0.00071 2.05078 R33 2.66007 -0.00047 -0.00497 0.00401 -0.00096 2.65910 R34 2.04403 0.00011 -0.00010 0.00034 0.00024 2.04427 R35 2.78018 -0.00019 0.00026 -0.00058 -0.00032 2.77987 R36 2.64971 -0.00035 -0.00006 -0.00055 -0.00061 2.64909 R37 2.65035 -0.00021 0.00029 -0.00088 -0.00060 2.64975 R38 2.61990 0.00001 -0.00056 0.00077 0.00022 2.62011 R39 2.04823 0.00037 0.00050 0.00031 0.00081 2.04905 R40 2.64895 -0.00024 0.00039 -0.00098 -0.00059 2.64836 R41 2.04833 0.00025 0.00032 0.00022 0.00055 2.04887 R42 2.65085 -0.00025 -0.00014 -0.00035 -0.00050 2.65036 R43 2.70155 0.00035 -0.00017 0.00094 0.00077 2.70232 R44 2.61746 0.00018 -0.00021 0.00074 0.00053 2.61799 R45 2.04869 0.00022 0.00037 0.00009 0.00046 2.04915 R46 2.04819 0.00019 0.00011 0.00035 0.00046 2.04866 A1 1.55473 0.00001 -0.00141 0.00230 0.00086 1.55559 A2 1.91529 -0.00093 -0.00333 -0.00182 -0.00514 1.91014 A3 1.78334 0.00163 0.00269 -0.00028 0.00241 1.78575 A4 1.78105 0.00167 0.00300 -0.00033 0.00267 1.78372 A5 1.91898 -0.00121 -0.00208 0.00007 -0.00201 1.91697 A6 2.11431 0.00018 -0.00061 0.00002 -0.00058 2.11373 A7 2.24953 0.00104 0.00259 -0.00011 0.00248 2.25201 A8 1.95578 0.00083 -0.00012 0.00272 0.00259 1.95837 A9 2.01541 -0.00179 -0.00326 0.00048 -0.00279 2.01262 A10 2.14915 0.00084 0.00139 -0.00015 0.00123 2.15038 A11 2.11856 0.00095 0.00188 -0.00025 0.00162 2.12018 A12 1.92598 -0.00030 -0.00036 0.00009 -0.00027 1.92570 A13 2.21673 0.00006 0.00036 -0.00105 -0.00069 2.21604 A14 2.14047 0.00024 0.00000 0.00097 0.00097 2.14144 A15 1.95648 0.00024 0.00125 0.00006 0.00131 1.95779 A16 1.88073 -0.00019 -0.00069 -0.00245 -0.00314 1.87758 A17 1.90350 0.00036 0.00214 0.00175 0.00389 1.90738 A18 1.92608 -0.00045 -0.00140 -0.00278 -0.00418 1.92190 A19 1.88590 -0.00018 -0.00111 0.00159 0.00048 1.88638 A20 1.91089 0.00023 -0.00016 0.00193 0.00178 1.91266 A21 1.83182 0.00042 0.00098 0.00364 0.00465 1.83647 A22 1.95622 -0.00009 -0.00214 0.00147 -0.00066 1.95556 A23 1.95362 0.00127 0.00250 0.00560 0.00812 1.96174 A24 1.93659 -0.00054 -0.00333 -0.00252 -0.00587 1.93072 A25 1.93013 -0.00037 0.00368 -0.00501 -0.00135 1.92878 A26 1.85725 -0.00069 -0.00167 -0.00326 -0.00496 1.85229 A27 2.08113 0.00362 0.00223 0.00564 0.00786 2.08899 A28 2.14442 -0.00486 -0.00633 -0.00422 -0.01056 2.13387 A29 2.05672 0.00123 0.00385 -0.00145 0.00244 2.05916 A30 2.07458 -0.00081 0.00220 -0.00359 -0.00130 2.07328 A31 2.13446 0.00062 -0.00167 0.00335 0.00165 2.13610 A32 2.07341 0.00019 -0.00084 0.00018 -0.00069 2.07272 A33 2.06199 0.00051 0.00142 -0.00007 0.00133 2.06331 A34 2.09169 -0.00039 0.00049 -0.00200 -0.00154 2.09016 A35 2.12848 -0.00012 -0.00191 0.00196 0.00010 2.12858 A36 2.08274 -0.00059 -0.00881 0.00699 -0.00183 2.08091 A37 2.05872 0.00038 0.00513 -0.00398 0.00117 2.05989 A38 2.14069 0.00021 0.00351 -0.00295 0.00057 2.14126 A39 2.06384 0.00097 0.01811 -0.01462 0.00341 2.06726 A40 2.05106 -0.00267 0.00474 -0.00980 -0.00505 2.04601 A41 2.07475 0.00337 0.00926 -0.00097 0.00830 2.08304 A42 2.15641 -0.00068 -0.01396 0.01105 -0.00295 2.15346 A43 2.22706 0.00251 0.00223 0.00380 0.00603 2.23309 A44 2.04447 -0.00161 0.00005 -0.00431 -0.00426 2.04021 A45 2.01166 -0.00091 -0.00228 0.00051 -0.00177 2.00989 A46 1.96889 -0.00084 0.00038 -0.00317 -0.00280 1.96609 A47 2.18844 0.00169 0.00027 0.00374 0.00401 2.19245 A48 2.12419 -0.00084 -0.00058 -0.00033 -0.00091 2.12327 A49 1.95163 -0.00032 -0.00075 -0.00041 -0.00119 1.95044 A50 2.09578 0.00049 0.00043 0.00172 0.00215 2.09793 A51 2.23578 -0.00017 0.00029 -0.00129 -0.00100 2.23478 A52 1.99365 0.00033 0.00191 -0.00132 0.00057 1.99422 A53 2.10263 -0.00044 -0.00277 0.00171 -0.00106 2.10158 A54 2.18680 0.00011 0.00089 -0.00035 0.00054 2.18734 A55 2.11975 0.00049 0.00054 0.00128 0.00182 2.12157 A56 2.08111 -0.00020 0.00036 -0.00106 -0.00070 2.08041 A57 2.08233 -0.00029 -0.00090 -0.00022 -0.00112 2.08120 A58 2.10383 0.00020 0.00058 0.00015 0.00073 2.10456 A59 2.11072 -0.00023 -0.00099 -0.00010 -0.00109 2.10963 A60 2.06862 0.00003 0.00041 -0.00006 0.00035 2.06897 A61 2.08790 0.00029 0.00054 0.00040 0.00094 2.08884 A62 2.09781 0.00012 0.00038 0.00055 0.00094 2.09874 A63 2.09748 -0.00040 -0.00092 -0.00096 -0.00188 2.09560 A64 2.10007 -0.00058 -0.00123 -0.00084 -0.00207 2.09800 A65 2.09154 0.00010 0.00027 0.00024 0.00051 2.09205 A66 2.09158 0.00048 0.00095 0.00060 0.00156 2.09313 A67 2.08630 0.00041 0.00084 0.00072 0.00156 2.08786 A68 2.09712 -0.00044 -0.00096 -0.00104 -0.00200 2.09512 A69 2.09976 0.00003 0.00013 0.00031 0.00044 2.10020 A70 2.10595 -0.00003 0.00017 -0.00021 -0.00005 2.10590 A71 2.08210 -0.00030 -0.00119 -0.00043 -0.00162 2.08048 A72 2.09514 0.00033 0.00103 0.00064 0.00167 2.09680 A73 3.13527 0.00061 0.00339 0.01731 0.02070 3.15597 A74 3.14078 0.00004 0.00026 0.00100 0.00126 3.14203 D1 0.00387 -0.00043 -0.00507 -0.00849 -0.01355 -0.00968 D2 3.08392 -0.00029 -0.00384 -0.00408 -0.00792 3.07600 D3 -0.01023 0.00047 0.00542 0.00913 0.01456 0.00433 D4 3.13416 0.00008 -0.00046 0.00322 0.00275 3.13692 D5 -2.91648 0.00069 0.00189 0.01562 0.01753 -2.89895 D6 -0.81291 0.00026 -0.00268 0.01566 0.01297 -0.79994 D7 1.27238 0.00019 -0.00458 0.01638 0.01179 1.28417 D8 0.00651 -0.00033 -0.00205 -0.00532 -0.00737 -0.00086 D9 3.13609 0.00001 -0.00033 0.00131 0.00097 3.13707 D10 -0.00531 0.00011 0.00039 0.00158 0.00197 -0.00334 D11 3.14108 0.00003 -0.00036 0.00027 -0.00009 3.14099 D12 0.00117 -0.00029 -0.00233 -0.00520 -0.00754 -0.00637 D13 -3.11392 -0.00020 0.00058 -0.00438 -0.00378 -3.11770 D14 -0.00486 0.00040 0.00275 0.00661 0.00937 0.00451 D15 -3.13467 0.00006 0.00107 0.00011 0.00118 -3.13349 D16 0.00281 0.00011 0.00125 0.00235 0.00360 0.00642 D17 3.13986 0.00019 0.00197 0.00358 0.00555 -3.13777 D18 3.11526 -0.00001 -0.00205 0.00144 -0.00060 3.11466 D19 -0.03088 0.00006 -0.00133 0.00268 0.00135 -0.02953 D20 1.79059 -0.00039 -0.00159 -0.00799 -0.00957 1.78102 D21 -0.33204 0.00015 -0.00015 -0.00291 -0.00307 -0.33510 D22 -2.40490 -0.00022 -0.00075 -0.00480 -0.00555 -2.41046 D23 -1.31899 -0.00024 0.00206 -0.00700 -0.00494 -1.32393 D24 2.84157 0.00030 0.00349 -0.00192 0.00157 2.84313 D25 0.76870 -0.00007 0.00289 -0.00381 -0.00092 0.76778 D26 0.00397 0.00026 0.00320 0.00534 0.00853 0.01250 D27 -3.07864 0.00002 0.00200 0.00094 0.00295 -3.07569 D28 -0.01205 0.00010 0.00099 0.00175 0.00273 -0.00932 D29 -3.13902 -0.00005 -0.00121 -0.00109 -0.00231 -3.14133 D30 1.13334 -0.00024 0.00199 0.00896 0.01095 1.14429 D31 -0.98315 -0.00010 0.00575 0.00635 0.01212 -0.97104 D32 -3.03995 0.00133 0.00761 0.01514 0.02274 -3.01721 D33 -3.05343 -0.00063 0.00098 0.00400 0.00498 -3.04845 D34 1.11326 -0.00049 0.00475 0.00139 0.00615 1.11941 D35 -0.94354 0.00095 0.00661 0.01018 0.01678 -0.92677 D36 -0.96462 -0.00071 -0.00070 0.00570 0.00499 -0.95963 D37 -3.08112 -0.00057 0.00306 0.00309 0.00616 -3.07496 D38 1.14527 0.00086 0.00492 0.01188 0.01678 1.16205 D39 -0.04612 0.00022 0.01412 0.00387 0.01798 -0.02814 D40 -3.14078 0.00031 0.01943 0.00467 0.02411 -3.11668 D41 1.99551 0.00035 0.01187 0.00772 0.01957 2.01509 D42 -1.09915 0.00043 0.01718 0.00851 0.02570 -1.07345 D43 -2.18705 -0.00083 0.01343 -0.00178 0.01165 -2.17540 D44 1.00147 -0.00075 0.01875 -0.00099 0.01777 1.01925 D45 0.10483 0.00051 0.00668 0.00669 0.01337 0.11820 D46 -3.03871 0.00056 0.00795 0.00903 0.01696 -3.02175 D47 -1.93100 -0.00057 0.00145 0.00188 0.00334 -1.92766 D48 1.20864 -0.00052 0.00272 0.00421 0.00694 1.21558 D49 2.24739 0.00072 0.00443 0.00974 0.01417 2.26156 D50 -0.89615 0.00077 0.00569 0.01208 0.01776 -0.87839 D51 -3.11625 0.00017 0.00169 0.00279 0.00451 -3.11174 D52 -0.01649 -0.00013 -0.00526 0.00106 -0.00419 -0.02068 D53 -0.01924 -0.00008 -0.00372 0.00195 -0.00171 -0.02095 D54 3.08053 -0.00037 -0.01068 0.00022 -0.01041 3.07011 D55 0.06635 -0.00046 -0.00101 -0.00980 -0.01078 0.05557 D56 -3.12315 0.00008 0.00020 -0.00278 -0.00254 -3.12570 D57 -3.02893 -0.00045 0.00429 -0.00920 -0.00490 -3.03383 D58 0.06475 0.00010 0.00550 -0.00218 0.00334 0.06809 D59 3.13707 -0.00001 -0.00164 0.00431 0.00270 3.13977 D60 -0.05331 0.00001 -0.00162 0.00173 0.00015 -0.05316 D61 0.03583 0.00027 0.00511 0.00589 0.01102 0.04685 D62 3.12863 0.00028 0.00512 0.00331 0.00847 3.13710 D63 -3.10761 -0.00001 0.00413 -0.00701 -0.00284 -3.11044 D64 0.08152 0.00001 0.00751 -0.00820 -0.00068 0.08084 D65 0.08359 -0.00005 0.00410 -0.00444 -0.00033 0.08326 D66 -3.01046 -0.00003 0.00747 -0.00564 0.00182 -3.00864 D67 -0.03849 0.00006 -0.00209 0.00395 0.00185 -0.03664 D68 3.05322 0.00004 -0.00560 0.00519 -0.00040 3.05283 D69 3.05771 0.00031 -0.00153 0.00613 0.00464 3.06235 D70 -0.03536 -0.00008 -0.00263 -0.00076 -0.00341 -0.03878 D71 0.08049 0.00003 -0.00030 0.00064 0.00034 0.08083 D72 -3.12779 0.00019 0.00106 0.00535 0.00641 -3.12139 D73 -3.05918 -0.00002 -0.00154 -0.00165 -0.00320 -3.06238 D74 0.01571 0.00015 -0.00018 0.00305 0.00287 0.01858 D75 0.01511 -0.00044 -0.00495 -0.00837 -0.01332 0.00179 D76 3.14126 -0.00029 -0.00264 -0.00536 -0.00801 3.13326 D77 -3.12956 -0.00001 0.00151 -0.00187 -0.00036 -3.12992 D78 -0.00341 0.00015 0.00382 0.00114 0.00495 0.00154 D79 -3.05965 0.00008 0.00385 -0.00143 0.00243 -3.05722 D80 0.08153 0.00006 0.00375 -0.00177 0.00199 0.08351 D81 0.09828 -0.00009 0.00139 -0.00459 -0.00320 0.09508 D82 -3.04373 -0.00011 0.00129 -0.00493 -0.00364 -3.04737 D83 -3.13979 0.00001 0.00036 -0.00003 0.00033 -3.13946 D84 0.00792 0.00002 0.00086 -0.00006 0.00080 0.00873 D85 0.00222 0.00002 0.00046 0.00031 0.00077 0.00300 D86 -3.13325 0.00004 0.00096 0.00028 0.00124 -3.13201 D87 3.14008 -0.00001 -0.00026 -0.00015 -0.00041 3.13967 D88 0.00016 -0.00001 -0.00052 0.00012 -0.00040 -0.00024 D89 -0.00192 -0.00002 -0.00036 -0.00048 -0.00084 -0.00277 D90 3.14134 -0.00002 -0.00062 -0.00021 -0.00083 3.14052 D91 -0.00100 -0.00000 -0.00020 0.00011 -0.00009 -0.00109 D92 -3.14065 -0.00000 0.00005 0.00001 0.00005 -3.14060 D93 3.13462 -0.00002 -0.00069 0.00014 -0.00055 3.13407 D94 -0.00503 -0.00001 -0.00044 0.00003 -0.00041 -0.00544 D95 -0.00054 -0.00002 -0.00018 -0.00037 -0.00055 -0.00109 D96 -3.14150 -0.00001 -0.00006 -0.00025 -0.00031 3.14138 D97 3.13911 -0.00002 -0.00042 -0.00026 -0.00068 3.13842 D98 -0.00185 -0.00001 -0.00031 -0.00014 -0.00045 -0.00229 D99 0.00084 0.00002 0.00028 0.00019 0.00048 0.00132 D100 3.14156 0.00001 0.00021 0.00019 0.00041 -3.14121 D101 -3.14139 0.00001 0.00017 0.00008 0.00024 -3.14115 D102 -0.00067 0.00001 0.00010 0.00007 0.00017 -0.00050 D103 0.00040 0.00000 -0.00001 0.00023 0.00022 0.00063 D104 3.14031 0.00000 0.00025 -0.00005 0.00020 3.14051 D105 -3.14032 0.00001 0.00006 0.00023 0.00030 -3.14002 D106 -0.00041 0.00001 0.00032 -0.00004 0.00028 -0.00013 Item Value Threshold Converged? Maximum Force 0.004859 0.000002 NO RMS Force 0.000819 0.000001 NO Maximum Displacement 0.154924 0.000006 NO RMS Displacement 0.035553 0.000004 NO Predicted change in Energy=-2.442442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184382 5.344965 7.729538 2 9 0 -0.353000 7.448186 1.436443 3 9 0 2.962599 10.153107 4.799428 4 8 0 2.691467 5.920792 5.024782 5 1 0 1.744631 5.731453 4.977095 6 7 0 5.191992 6.082857 1.644168 7 7 0 4.923005 8.144393 2.542129 8 7 0 4.743269 7.188034 3.480783 9 7 0 1.864048 7.719267 8.746046 10 7 0 -0.081182 9.166664 15.951864 11 6 0 5.192046 7.430169 1.463849 12 6 0 4.902167 5.970377 2.928612 13 6 0 4.393612 7.531709 4.837619 14 6 0 2.886490 7.309548 5.127819 15 6 0 2.005135 8.104222 4.106203 16 6 0 1.181749 7.409419 3.214189 17 6 0 0.436126 8.130520 2.293279 18 6 0 0.436502 9.526163 2.273011 19 6 0 1.278922 10.215663 3.132292 20 6 0 2.052903 9.495612 4.005260 21 6 0 2.534463 7.830041 6.465739 22 6 0 2.184263 7.110621 7.592109 23 6 0 1.765860 5.496812 9.351235 24 6 0 1.635462 6.845133 9.732099 25 6 0 1.269747 7.317753 11.076290 26 6 0 1.122518 6.430066 12.151227 27 6 0 0.774707 6.897347 13.409429 28 6 0 0.569930 8.269466 13.607973 29 6 0 0.717136 9.166667 12.540082 30 6 0 1.064675 8.688761 11.287047 31 6 0 0.210833 8.755671 14.903957 32 1 0 5.399224 7.900503 0.511974 33 1 0 4.800484 5.055608 3.493902 34 1 0 1.139834 6.327299 3.185825 35 1 0 -0.266678 10.029036 1.608512 36 1 0 2.547360 8.907796 6.592212 37 1 0 1.622719 4.614936 9.961200 38 1 0 1.283432 5.365822 12.020014 39 1 0 0.663188 6.206074 14.237216 40 1 0 0.558392 10.227839 12.696786 41 1 0 1.179696 9.374758 10.455510 42 1 0 4.653660 8.576964 4.989156 43 1 0 4.967230 6.907902 5.527095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.103865 0.000000 3 F 5.684135 5.442376 0.000000 4 O 2.811480 4.947513 4.246974 0.000000 5 H 2.814018 4.459086 4.589775 0.966758 0.000000 6 N 6.828026 5.714385 5.611844 4.208021 4.807929 7 N 6.499697 5.435390 3.601877 4.010950 4.674762 8 N 5.291193 5.497177 3.701522 2.863516 3.654094 9 N 2.602540 7.643238 4.765101 4.215085 4.262705 10 N 9.345844 14.619319 11.602348 11.731342 11.643874 11 C 7.256238 5.545143 4.848806 4.605579 5.207035 12 C 5.552151 5.659264 4.975651 3.046897 3.771392 13 C 4.245673 5.839974 2.986802 2.351038 3.205850 14 C 3.334889 4.913224 2.863470 1.406163 1.953700 15 C 4.557871 3.621989 2.365423 2.466213 2.540935 16 C 5.065137 2.348902 3.634863 2.788100 2.498048 17 C 6.353631 1.349988 4.093251 4.174993 3.830219 18 C 7.093038 2.375110 3.627258 5.065156 4.839742 19 C 6.758567 3.632906 2.370236 4.901297 4.871173 20 C 5.578118 4.071750 1.374972 3.771807 3.899793 21 C 2.809866 5.811805 2.890766 2.397132 2.691462 22 C 1.770997 6.666624 4.202570 2.874738 2.988926 23 C 1.681702 8.422670 6.620590 4.444627 4.380480 24 C 2.561654 8.551934 6.085658 4.912066 4.884902 25 C 3.991140 9.776348 7.092529 6.371306 6.319972 26 C 4.675076 10.863716 8.443689 7.314861 7.234864 27 C 6.054604 12.038585 9.461446 8.656208 8.567632 28 C 6.761298 12.234069 9.320055 9.148134 9.072678 29 C 6.316609 11.286682 8.119908 8.421011 8.369899 30 C 5.009050 10.029119 6.916331 7.037334 7.001679 31 C 8.185358 13.542576 10.565347 10.572993 10.490044 32 H 8.304169 5.843570 5.421589 5.622867 6.164263 33 H 4.986816 6.042844 5.573753 2.745922 3.463361 34 H 4.764597 2.558375 4.534643 2.440199 1.982286 35 H 8.087965 2.588019 4.541538 6.107306 5.819101 36 H 3.757529 6.092988 2.222003 3.376358 3.652688 37 H 2.414274 9.197948 7.688335 5.216867 5.109087 38 H 4.384099 10.909910 8.824656 7.157082 7.067467 39 H 6.738354 12.900980 10.485143 9.437386 9.335129 40 H 7.152612 11.634107 8.255547 9.053194 9.012119 41 H 4.967852 9.349033 5.981290 6.611213 6.603473 42 H 4.904370 6.241999 2.319464 3.302532 4.069340 43 H 3.877856 6.732770 3.883221 2.530968 3.474432 6 7 8 9 10 6 N 0.000000 7 N 2.264646 0.000000 8 N 2.189960 1.352035 0.000000 9 N 8.011849 6.930118 6.024542 0.000000 10 N 15.557197 14.349491 13.517327 7.602808 0.000000 11 C 1.359325 1.321056 2.080398 8.011838 15.515313 12 C 1.321532 2.208201 1.346414 6.792004 14.305771 13 C 3.596486 2.434114 1.442697 4.659364 12.092282 14 C 4.353841 3.395607 2.484979 3.782172 11.376111 15 C 4.505951 3.310876 2.954306 4.657922 12.074816 16 C 4.506304 3.871543 3.578338 5.582381 12.920188 17 C 5.218480 4.493796 4.566172 6.621653 13.707594 18 C 5.904785 4.702171 5.047157 6.870440 13.693365 19 C 5.882747 4.232941 4.614074 6.171596 12.934129 20 C 5.203415 3.493426 3.583023 5.066174 12.140175 21 C 5.776042 4.604201 3.768416 2.379396 9.930494 22 C 6.743941 5.837095 4.843294 1.343339 8.901969 23 C 8.454627 7.958717 6.796131 2.305472 7.774810 24 C 8.868180 8.011971 6.989635 1.337409 6.857247 25 C 10.289505 9.319953 8.353077 2.438123 5.386529 26 C 11.272953 10.474606 9.426609 3.715800 4.835566 27 C 12.593537 11.698790 10.696354 4.858946 3.513733 28 C 13.010663 11.891921 11.006644 5.061204 2.592824 29 C 12.176008 10.894652 10.109185 4.219607 3.503935 30 C 10.807896 9.573747 8.759109 2.834714 4.827203 31 C 14.414503 13.243602 12.389082 6.459653 1.162883 32 H 2.151428 2.099475 3.122774 8.962715 16.432535 33 H 2.151752 3.234421 2.133234 6.580483 13.997580 34 H 4.342400 4.246004 3.716531 5.777380 13.134862 35 H 6.735776 5.599672 6.056093 7.798680 14.370450 36 H 6.281520 4.757062 4.178586 2.553139 9.725190 37 H 9.168834 8.853901 7.639009 3.342410 7.714244 38 H 11.110768 10.526027 9.391985 4.073657 5.636312 39 H 13.383203 12.596753 11.546089 5.821063 3.501313 40 H 12.681147 11.247562 10.568269 4.858603 3.482912 41 H 10.226186 8.840121 8.131889 2.476137 5.642962 42 H 4.207055 2.499520 2.052399 4.757289 11.956063 43 H 3.975971 3.231236 2.077505 4.544194 11.801028 11 12 13 14 15 11 C 0.000000 12 C 2.088194 0.000000 13 C 3.468448 2.518073 0.000000 14 C 4.330683 3.269991 1.550803 0.000000 15 C 4.194376 3.785870 2.562726 1.565884 0.000000 16 C 4.375683 3.999238 3.600908 2.564779 1.398715 17 C 4.878240 5.001539 4.742777 3.835739 2.397744 18 C 5.259575 5.745919 5.119939 4.366434 2.800557 19 C 5.084803 5.584966 4.451184 3.874520 2.435995 20 C 4.536413 4.658836 3.166805 2.594972 1.395864 21 C 5.678165 4.644959 2.489219 1.478129 2.433675 22 C 6.834065 5.516825 3.556087 2.570101 3.629169 23 C 8.814051 7.163154 5.605231 4.730652 5.862269 24 C 9.019730 7.597631 5.659922 4.793762 5.776909 25 C 10.382490 9.021893 6.980353 6.164271 7.052761 26 C 11.479605 9.977660 8.087184 7.294748 8.264637 27 C 12.747301 11.302332 9.326029 8.556553 9.461528 28 C 13.021065 11.751716 9.596037 8.843127 9.610970 29 C 12.071587 10.959522 8.690081 7.943339 8.597561 30 C 10.729142 9.590589 7.349539 6.569424 7.265719 31 C 14.394650 13.159611 10.969270 10.238324 10.965190 32 H 1.081758 3.132506 4.456284 5.288580 4.947709 33 H 3.148488 1.080136 2.846436 3.378359 4.181261 34 H 4.538937 3.787968 3.842668 2.790512 2.180206 35 H 6.047538 6.703159 6.195327 5.451935 3.886451 36 H 5.956329 5.253143 2.894971 2.194049 2.668329 37 H 9.636940 7.877137 6.514330 5.676233 6.826591 38 H 11.444275 9.803791 8.121027 7.338271 8.405242 39 H 13.607641 12.079281 10.199304 9.441496 10.394288 40 H 12.469026 11.507024 9.151204 8.439534 8.966657 41 H 10.036451 9.060949 6.729545 5.963433 6.527581 42 H 3.746036 3.331950 1.087725 2.179096 2.831568 43 H 4.102838 2.763205 1.092498 2.156437 3.496302 16 17 18 19 20 16 C 0.000000 17 C 1.387090 0.000000 18 C 2.433478 1.395790 0.000000 19 C 2.809120 2.400432 1.386884 0.000000 20 C 2.395184 2.721824 2.369467 1.370983 0.000000 21 C 3.546736 4.680035 4.985703 4.287125 3.009981 22 C 4.501166 5.672193 6.097730 5.509164 4.309399 23 C 6.454656 7.649794 8.252522 7.821759 6.682233 24 C 6.558005 7.643734 8.016447 7.419235 6.324238 25 C 7.863127 8.859842 9.114224 8.456067 7.440152 26 C 8.990734 10.027055 10.374758 9.782454 8.753284 27 C 10.216203 11.189465 11.447482 10.811336 9.839876 28 C 10.447236 11.316338 11.405194 10.678494 9.793607 29 C 9.501372 10.302890 10.277195 9.482748 8.644980 30 C 8.174439 9.032971 9.074618 8.299239 7.392701 31 C 11.807021 12.628173 12.656436 11.909848 11.078011 32 H 5.032914 5.278096 5.511137 5.403973 5.093651 33 H 4.325957 5.472130 6.365593 6.257662 5.246363 34 H 1.083303 2.131537 3.400094 3.891219 3.397554 35 H 3.396842 2.137101 1.090368 2.178444 3.377781 36 H 3.939678 4.852040 4.847019 3.910306 2.698580 37 H 7.316128 8.518470 9.199755 8.838570 7.712280 38 H 9.040419 10.147456 10.631547 10.124849 9.048952 39 H 11.100634 12.100111 12.418397 11.822659 10.837218 40 H 9.912200 10.613513 10.448076 9.591604 8.849426 41 H 7.503285 8.289936 8.217575 7.372007 6.510209 42 H 4.070360 5.025402 5.105178 4.185945 2.928464 43 H 4.464406 5.699410 6.162130 5.502725 4.183961 21 22 23 24 25 21 C 0.000000 22 C 1.381634 0.000000 23 C 3.789564 2.423627 0.000000 24 C 3.528081 2.225135 1.407135 0.000000 25 C 4.808235 3.608152 2.556906 1.471042 0.000000 26 C 6.023147 4.730330 3.020729 2.507503 1.401840 27 C 7.223675 5.989453 4.405998 3.777086 2.421847 28 C 7.420511 6.335583 5.218972 4.264560 2.793728 29 C 6.479729 5.555378 4.973570 3.757341 2.422096 30 C 5.112992 4.170920 3.798363 2.478431 1.402189 31 C 8.801111 7.750080 6.623517 5.694544 4.223735 32 H 6.607506 7.815894 9.854522 10.014510 11.357682 33 H 4.654476 5.278541 6.611502 7.220448 8.664642 34 H 3.867952 4.595624 6.252511 6.585401 7.953446 35 H 6.022842 7.094201 9.199023 8.930176 9.967470 36 H 1.085227 2.088413 4.456205 3.865880 4.926204 37 H 4.835950 3.486598 1.081781 2.241970 2.945036 38 H 6.203823 4.843776 2.715193 2.747151 2.168142 39 H 8.156887 6.876724 5.058829 4.652934 3.405173 40 H 6.962775 6.198245 5.918894 4.625165 3.405970 41 H 4.487740 3.786098 4.074491 2.670215 2.150522 42 H 2.688715 3.876009 6.070787 5.882539 7.077406 43 H 2.765818 3.471352 5.183049 5.365322 6.680788 26 27 28 29 30 26 C 0.000000 27 C 1.386505 0.000000 28 C 2.410571 1.401450 0.000000 29 C 2.793659 2.430820 1.402508 0.000000 30 C 2.419061 2.792444 2.409829 1.385379 0.000000 31 C 3.717140 2.450497 1.430007 2.452175 3.716929 32 H 12.486978 13.738152 13.962929 12.969214 11.640956 33 H 9.506096 10.858939 11.424574 10.742808 9.374923 34 H 8.966008 10.245991 10.616871 9.784825 8.438717 35 H 11.226366 12.253717 12.156605 11.009578 9.861180 36 H 6.250758 7.325206 7.317007 6.228475 4.928266 37 H 2.888099 4.221233 5.269052 5.309328 4.320339 38 H 1.084308 2.129517 3.385535 3.877832 3.409841 39 H 2.147675 1.084218 2.159220 3.412958 3.876651 40 H 3.878010 3.412745 2.160005 1.084363 2.147661 41 H 3.398521 3.876496 3.395808 2.145392 1.084102 42 H 8.268821 9.421698 9.542296 8.535834 7.249604 43 H 7.673934 8.927964 9.300037 8.505722 7.181813 31 32 33 34 35 31 C 0.000000 32 H 15.322528 0.000000 33 H 12.843081 4.164590 0.000000 34 H 12.003109 5.269426 3.887476 0.000000 35 H 13.364816 6.151057 7.346143 4.262517 0.000000 36 H 8.635254 6.790954 5.432812 4.499284 5.832088 37 H 6.600754 10.693213 7.219302 7.005074 10.131618 38 H 4.578064 12.481960 9.228243 8.887516 11.512939 39 H 2.673876 14.617914 11.569771 11.062329 13.227390 40 H 2.675758 13.316148 11.377188 10.296148 11.120705 41 H 4.594632 10.901915 8.957073 7.882697 8.988295 42 H 10.866183 4.588967 3.828484 4.545323 6.143859 43 H 10.675350 5.130625 2.755480 4.524114 7.245038 36 37 38 39 40 36 H 0.000000 37 H 5.534770 0.000000 38 H 6.603342 2.217580 0.000000 39 H 8.324392 4.662268 2.450860 0.000000 40 H 6.554719 6.334106 4.962148 4.307958 0.000000 41 H 4.124758 4.805884 4.304649 4.960710 2.477314 42 H 2.667535 7.043116 8.432250 10.347541 8.882802 43 H 3.315090 6.008721 7.622753 9.740819 9.047890 41 42 43 41 H 0.000000 42 H 6.525789 0.000000 43 H 6.687306 1.781424 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144339 0.0583286 0.0551514 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9924348641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.019242 0.004029 0.002184 Rot= 1.000000 -0.000006 0.000146 0.000880 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= 37446267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2324 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 939 575. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.01022 SCF Done: E(RAPF) = -1753.54796262 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000365195 -0.000592617 -0.000929367 2 9 0.000437403 0.000449974 0.000397146 3 9 -0.000134730 -0.000127113 0.000513626 4 8 0.000288448 -0.000838574 0.000642375 5 1 -0.000255814 0.000069213 0.000085823 6 7 0.000092563 0.000506321 0.000766940 7 7 0.000592917 -0.000663673 -0.000264606 8 7 -0.000502420 -0.000116421 0.001343663 9 7 0.000098836 0.000002582 0.000263492 10 7 0.000041227 -0.000588278 0.000025371 11 6 -0.000359942 0.000457525 -0.001073489 12 6 0.000128371 -0.000299147 -0.000347918 13 6 0.000252552 0.000052671 -0.000495894 14 6 0.000437344 0.001279919 -0.001051287 15 6 -0.000134426 -0.000876147 0.000261336 16 6 -0.000129424 0.000165048 0.000290325 17 6 -0.000420885 -0.000596490 -0.000136202 18 6 0.000082397 0.000777880 0.000043014 19 6 -0.000038512 -0.001219759 -0.000089117 20 6 -0.000039870 0.000793214 -0.000346405 21 6 -0.000393489 0.000025872 0.000609649 22 6 -0.000309091 0.000555505 0.000139635 23 6 -0.000267085 0.000234872 0.000354750 24 6 0.000237023 -0.000034895 -0.000630309 25 6 0.000090115 -0.000293672 -0.000035911 26 6 -0.000104771 0.000199713 0.000212075 27 6 0.000132766 -0.000121042 -0.000539116 28 6 -0.000065371 -0.000403010 0.000444689 29 6 0.000072306 -0.000205987 -0.000228780 30 6 -0.000119010 0.000361943 0.000316108 31 6 -0.000025508 0.001163326 -0.000257371 32 1 0.000052346 0.000038939 -0.000092674 33 1 -0.000040794 -0.000080165 0.000063225 34 1 0.000053499 -0.000072600 -0.000319148 35 1 0.000060392 0.000043726 0.000016664 36 1 0.000021540 0.000134111 -0.000065672 37 1 -0.000041406 0.000059970 0.000050757 38 1 0.000025837 -0.000105700 -0.000042862 39 1 -0.000008630 -0.000025010 0.000063287 40 1 -0.000019905 0.000083177 0.000057574 41 1 0.000031308 -0.000046139 -0.000036248 42 1 -0.000067582 -0.000017522 0.000004645 43 1 -0.000115720 -0.000131538 0.000016208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343663 RMS 0.000409124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001222417 RMS 0.000285490 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.17D-04 DEPred=-2.44D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 4.2426D-01 2.8010D-01 Trust test= 8.89D-01 RLast= 9.34D-02 DXMaxT set to 2.80D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00809 0.01123 0.01132 0.01173 Eigenvalues --- 0.01398 0.01440 0.01544 0.01565 0.01688 Eigenvalues --- 0.01702 0.01785 0.01818 0.01914 0.02022 Eigenvalues --- 0.02043 0.02067 0.02067 0.02103 0.02129 Eigenvalues --- 0.02137 0.02158 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02204 0.02206 0.02250 0.02282 Eigenvalues --- 0.02309 0.02362 0.02443 0.02491 0.02511 Eigenvalues --- 0.02598 0.03473 0.04506 0.05482 0.06717 Eigenvalues --- 0.07282 0.08172 0.09420 0.11784 0.12837 Eigenvalues --- 0.15973 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16068 Eigenvalues --- 0.16175 0.17037 0.19211 0.22000 0.22041 Eigenvalues --- 0.22916 0.23024 0.23475 0.23585 0.23741 Eigenvalues --- 0.23828 0.23950 0.24583 0.24944 0.24973 Eigenvalues --- 0.24983 0.24996 0.24999 0.24999 0.25642 Eigenvalues --- 0.26855 0.27456 0.27977 0.28704 0.34328 Eigenvalues --- 0.34367 0.34468 0.34948 0.34974 0.35294 Eigenvalues --- 0.35344 0.35369 0.35381 0.35445 0.35519 Eigenvalues --- 0.35533 0.35778 0.35794 0.35880 0.36759 Eigenvalues --- 0.39713 0.40979 0.41580 0.42351 0.42485 Eigenvalues --- 0.43535 0.44048 0.44448 0.45351 0.45607 Eigenvalues --- 0.46154 0.46595 0.46643 0.46687 0.48145 Eigenvalues --- 0.48488 0.49265 0.51469 0.51794 0.52197 Eigenvalues --- 0.53387 0.53816 0.54199 0.55634 0.56972 Eigenvalues --- 0.59295 0.62932 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.15890722D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83732 0.16268 Iteration 1 RMS(Cart)= 0.01209367 RMS(Int)= 0.00015364 Iteration 2 RMS(Cart)= 0.00016394 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34670 0.00032 -0.00052 0.00210 0.00157 3.34827 R2 3.17796 0.00040 -0.00058 0.00191 0.00133 3.17928 R3 2.55111 -0.00073 0.00029 -0.00142 -0.00112 2.54998 R4 2.59832 0.00015 -0.00006 0.00110 0.00104 2.59936 R5 1.82691 0.00023 -0.00034 0.00124 0.00090 1.82780 R6 2.65726 0.00070 -0.00026 0.00159 0.00133 2.65859 R7 2.56875 -0.00005 0.00010 -0.00036 -0.00026 2.56849 R8 2.49733 0.00001 0.00012 -0.00020 -0.00009 2.49725 R9 2.55498 0.00051 -0.00013 0.00102 0.00089 2.55587 R10 2.49643 -0.00005 0.00001 -0.00004 -0.00003 2.49640 R11 2.54435 0.00014 -0.00018 0.00057 0.00040 2.54475 R12 2.72630 -0.00035 0.00020 -0.00110 -0.00090 2.72540 R13 2.53854 -0.00032 -0.00005 -0.00004 -0.00009 2.53845 R14 2.52734 -0.00049 0.00006 -0.00112 -0.00106 2.52628 R15 2.19753 -0.00020 0.00007 -0.00030 -0.00023 2.19730 R16 2.04423 0.00011 -0.00008 0.00042 0.00035 2.04457 R17 2.04116 0.00010 -0.00008 0.00042 0.00034 2.04150 R18 2.93059 0.00002 0.00019 -0.00036 -0.00017 2.93042 R19 2.05550 -0.00003 -0.00022 0.00062 0.00040 2.05590 R20 2.06452 0.00002 -0.00020 0.00055 0.00035 2.06488 R21 2.95909 -0.00060 0.00137 -0.00518 -0.00381 2.95528 R22 2.79326 -0.00001 -0.00046 0.00164 0.00117 2.79443 R23 2.64319 0.00003 -0.00013 0.00043 0.00029 2.64348 R24 2.63780 0.00001 0.00073 -0.00163 -0.00089 2.63691 R25 2.62122 0.00009 -0.00013 0.00049 0.00036 2.62158 R26 2.04715 0.00008 -0.00004 0.00032 0.00027 2.04742 R27 2.63766 0.00023 0.00014 -0.00026 -0.00012 2.63755 R28 2.62083 -0.00064 0.00019 -0.00091 -0.00072 2.62011 R29 2.06050 -0.00003 -0.00001 0.00002 0.00002 2.06051 R30 2.59078 -0.00060 0.00006 -0.00067 -0.00061 2.59017 R31 2.61091 -0.00079 -0.00018 -0.00090 -0.00108 2.60983 R32 2.05078 0.00013 -0.00012 0.00028 0.00017 2.05095 R33 2.65910 -0.00009 0.00016 -0.00013 0.00003 2.65913 R34 2.04427 -0.00001 -0.00004 0.00009 0.00005 2.04432 R35 2.77987 -0.00002 0.00005 -0.00022 -0.00016 2.77970 R36 2.64909 -0.00011 0.00010 -0.00044 -0.00034 2.64875 R37 2.64975 0.00024 0.00010 0.00011 0.00021 2.64996 R38 2.62011 -0.00024 -0.00004 -0.00023 -0.00026 2.61985 R39 2.04905 0.00011 -0.00013 0.00056 0.00042 2.04947 R40 2.64836 0.00018 0.00010 -0.00001 0.00009 2.64844 R41 2.04887 0.00007 -0.00009 0.00035 0.00026 2.04914 R42 2.65036 -0.00004 0.00008 -0.00027 -0.00019 2.65017 R43 2.70232 -0.00002 -0.00013 0.00032 0.00020 2.70252 R44 2.61799 -0.00022 -0.00009 -0.00009 -0.00017 2.61781 R45 2.04915 0.00009 -0.00008 0.00037 0.00030 2.04944 R46 2.04866 0.00000 -0.00008 0.00020 0.00013 2.04878 A1 1.55559 -0.00057 -0.00014 -0.00095 -0.00108 1.55451 A2 1.91014 -0.00022 0.00084 -0.00312 -0.00229 1.90786 A3 1.78575 0.00069 -0.00039 0.00300 0.00260 1.78835 A4 1.78372 0.00070 -0.00043 0.00334 0.00291 1.78662 A5 1.91697 -0.00049 0.00033 -0.00208 -0.00175 1.91522 A6 2.11373 0.00021 0.00009 0.00033 0.00042 2.11415 A7 2.25201 0.00028 -0.00040 0.00174 0.00134 2.25335 A8 1.95837 -0.00039 -0.00042 -0.00016 -0.00057 1.95779 A9 2.01262 -0.00078 0.00045 -0.00371 -0.00326 2.00936 A10 2.15038 0.00038 -0.00020 0.00174 0.00153 2.15192 A11 2.12018 0.00040 -0.00026 0.00196 0.00170 2.12188 A12 1.92570 -0.00012 0.00004 -0.00054 -0.00049 1.92521 A13 2.21604 0.00008 0.00011 -0.00001 0.00010 2.21614 A14 2.14144 0.00004 -0.00016 0.00055 0.00039 2.14183 A15 1.95779 0.00002 -0.00021 0.00055 0.00033 1.95812 A16 1.87758 0.00009 0.00051 -0.00020 0.00032 1.87790 A17 1.90738 -0.00003 -0.00063 0.00092 0.00028 1.90767 A18 1.92190 0.00000 0.00068 -0.00154 -0.00086 1.92104 A19 1.88638 -0.00014 -0.00008 -0.00104 -0.00111 1.88526 A20 1.91266 0.00007 -0.00029 0.00138 0.00109 1.91376 A21 1.83647 -0.00026 -0.00076 0.00163 0.00087 1.83734 A22 1.95556 0.00042 0.00011 0.00090 0.00100 1.95657 A23 1.96174 -0.00032 -0.00132 -0.00106 -0.00238 1.95936 A24 1.93072 0.00027 0.00095 -0.00040 0.00056 1.93129 A25 1.92878 0.00037 0.00022 0.00062 0.00085 1.92963 A26 1.85229 -0.00045 0.00081 -0.00166 -0.00085 1.85144 A27 2.08899 0.00103 -0.00128 0.00462 0.00334 2.09233 A28 2.13387 -0.00104 0.00172 -0.00544 -0.00372 2.13015 A29 2.05916 0.00001 -0.00040 0.00070 0.00031 2.05946 A30 2.07328 -0.00020 0.00021 -0.00100 -0.00079 2.07249 A31 2.13610 0.00030 -0.00027 0.00144 0.00117 2.13727 A32 2.07272 -0.00011 0.00011 -0.00073 -0.00062 2.07210 A33 2.06331 0.00008 -0.00022 0.00063 0.00041 2.06373 A34 2.09016 -0.00015 0.00025 -0.00120 -0.00095 2.08921 A35 2.12858 0.00008 -0.00002 0.00067 0.00065 2.12923 A36 2.08091 -0.00027 0.00030 -0.00099 -0.00069 2.08022 A37 2.05989 0.00020 -0.00019 0.00086 0.00067 2.06055 A38 2.14126 0.00007 -0.00009 0.00014 0.00004 2.14131 A39 2.06726 0.00047 -0.00056 0.00128 0.00072 2.06798 A40 2.04601 -0.00030 0.00082 -0.00268 -0.00186 2.04415 A41 2.08304 0.00040 -0.00135 0.00343 0.00208 2.08512 A42 2.15346 -0.00010 0.00048 -0.00056 -0.00008 2.15339 A43 2.23309 -0.00122 -0.00098 -0.00179 -0.00277 2.23032 A44 2.04021 0.00052 0.00069 0.00020 0.00089 2.04110 A45 2.00989 0.00069 0.00029 0.00159 0.00187 2.01176 A46 1.96609 0.00057 0.00046 0.00032 0.00078 1.96686 A47 2.19245 -0.00097 -0.00065 -0.00089 -0.00154 2.19090 A48 2.12327 0.00040 0.00015 0.00070 0.00085 2.12412 A49 1.95044 0.00009 0.00019 -0.00013 0.00007 1.95051 A50 2.09793 0.00004 -0.00035 0.00116 0.00081 2.09874 A51 2.23478 -0.00013 0.00016 -0.00105 -0.00088 2.23390 A52 1.99422 0.00031 -0.00009 0.00091 0.00082 1.99504 A53 2.10158 -0.00021 0.00017 -0.00084 -0.00067 2.10091 A54 2.18734 -0.00009 -0.00009 -0.00006 -0.00015 2.18719 A55 2.12157 0.00004 -0.00030 0.00088 0.00058 2.12215 A56 2.08041 -0.00001 0.00011 -0.00036 -0.00025 2.08017 A57 2.08120 -0.00003 0.00018 -0.00052 -0.00034 2.08087 A58 2.10456 -0.00002 -0.00012 0.00019 0.00007 2.10464 A59 2.10963 -0.00002 0.00018 -0.00050 -0.00032 2.10931 A60 2.06897 0.00004 -0.00006 0.00030 0.00025 2.06922 A61 2.08884 0.00011 -0.00015 0.00070 0.00055 2.08939 A62 2.09874 -0.00003 -0.00015 0.00032 0.00017 2.09891 A63 2.09560 -0.00008 0.00031 -0.00102 -0.00072 2.09488 A64 2.09800 -0.00011 0.00034 -0.00114 -0.00080 2.09719 A65 2.09205 0.00028 -0.00008 0.00099 0.00091 2.09296 A66 2.09313 -0.00017 -0.00025 0.00015 -0.00010 2.09303 A67 2.08786 0.00003 -0.00025 0.00073 0.00048 2.08834 A68 2.09512 -0.00006 0.00033 -0.00107 -0.00075 2.09438 A69 2.10020 0.00003 -0.00007 0.00034 0.00027 2.10047 A70 2.10590 0.00002 0.00001 0.00003 0.00004 2.10594 A71 2.08048 -0.00008 0.00026 -0.00096 -0.00069 2.07979 A72 2.09680 0.00006 -0.00027 0.00092 0.00065 2.09746 A73 3.15597 -0.00122 -0.00337 -0.04078 -0.04415 3.11182 A74 3.14203 -0.00004 -0.00020 -0.00120 -0.00140 3.14063 D1 -0.00968 0.00011 0.00220 -0.00113 0.00108 -0.00861 D2 3.07600 0.00012 0.00129 0.00154 0.00283 3.07882 D3 0.00433 -0.00011 -0.00237 0.00156 -0.00081 0.00352 D4 3.13692 -0.00004 -0.00045 -0.00042 -0.00087 3.13605 D5 -2.89895 -0.00015 -0.00285 0.00574 0.00289 -2.89606 D6 -0.79994 0.00025 -0.00211 0.00678 0.00467 -0.79527 D7 1.28417 -0.00026 -0.00192 0.00454 0.00263 1.28679 D8 -0.00086 0.00022 0.00120 0.00294 0.00413 0.00327 D9 3.13707 -0.00005 -0.00016 -0.00115 -0.00131 3.13576 D10 -0.00334 -0.00009 -0.00032 -0.00125 -0.00157 -0.00491 D11 3.14099 -0.00010 0.00001 -0.00263 -0.00261 3.13838 D12 -0.00637 0.00018 0.00123 0.00229 0.00352 -0.00285 D13 -3.11770 0.00014 0.00062 0.00245 0.00307 -3.11463 D14 0.00451 -0.00025 -0.00152 -0.00329 -0.00481 -0.00030 D15 -3.13349 0.00001 -0.00019 0.00072 0.00053 -3.13296 D16 0.00642 -0.00006 -0.00059 -0.00068 -0.00126 0.00516 D17 -3.13777 -0.00005 -0.00090 0.00063 -0.00027 -3.13804 D18 3.11466 -0.00002 0.00010 -0.00089 -0.00079 3.11387 D19 -0.02953 -0.00001 -0.00022 0.00042 0.00020 -0.02933 D20 1.78102 0.00012 0.00156 -0.00177 -0.00021 1.78080 D21 -0.33510 0.00005 0.00050 -0.00006 0.00044 -0.33466 D22 -2.41046 -0.00007 0.00090 -0.00211 -0.00120 -2.41166 D23 -1.32393 0.00008 0.00080 -0.00150 -0.00069 -1.32463 D24 2.84313 0.00001 -0.00025 0.00021 -0.00004 2.84309 D25 0.76778 -0.00010 0.00015 -0.00183 -0.00169 0.76610 D26 0.01250 -0.00008 -0.00139 0.00034 -0.00104 0.01146 D27 -3.07569 -0.00004 -0.00048 -0.00215 -0.00263 -3.07833 D28 -0.00932 -0.00000 -0.00044 0.00087 0.00043 -0.00889 D29 -3.14133 0.00002 0.00038 0.00000 0.00038 -3.14096 D30 1.14429 0.00015 -0.00178 -0.00502 -0.00680 1.13749 D31 -0.97104 -0.00034 -0.00197 -0.00687 -0.00885 -0.97988 D32 -3.01721 -0.00018 -0.00370 -0.00497 -0.00867 -3.02588 D33 -3.04845 0.00028 -0.00081 -0.00596 -0.00677 -3.05522 D34 1.11941 -0.00022 -0.00100 -0.00781 -0.00881 1.11059 D35 -0.92677 -0.00005 -0.00273 -0.00591 -0.00864 -0.93541 D36 -0.95963 0.00027 -0.00081 -0.00581 -0.00663 -0.96626 D37 -3.07496 -0.00022 -0.00100 -0.00766 -0.00867 -3.08363 D38 1.16205 -0.00006 -0.00273 -0.00576 -0.00849 1.15356 D39 -0.02814 -0.00040 -0.00293 0.00129 -0.00164 -0.02978 D40 -3.11668 -0.00048 -0.00392 0.00397 0.00005 -3.11662 D41 2.01509 -0.00028 -0.00318 0.00363 0.00045 2.01554 D42 -1.07345 -0.00036 -0.00418 0.00632 0.00214 -1.07131 D43 -2.17540 0.00004 -0.00190 0.00317 0.00127 -2.17413 D44 1.01925 -0.00004 -0.00289 0.00585 0.00296 1.02221 D45 0.11820 -0.00023 -0.00217 -0.00158 -0.00376 0.11444 D46 -3.02175 -0.00019 -0.00276 0.00106 -0.00170 -3.02344 D47 -1.92766 0.00005 -0.00054 -0.00336 -0.00390 -1.93156 D48 1.21558 0.00008 -0.00113 -0.00071 -0.00184 1.21374 D49 2.26156 -0.00021 -0.00230 -0.00223 -0.00453 2.25703 D50 -0.87839 -0.00018 -0.00289 0.00042 -0.00247 -0.88086 D51 -3.11174 0.00002 -0.00073 0.00195 0.00122 -3.11052 D52 -0.02068 -0.00014 0.00068 -0.00488 -0.00420 -0.02487 D53 -0.02095 0.00006 0.00028 -0.00081 -0.00053 -0.02148 D54 3.07011 -0.00010 0.00169 -0.00764 -0.00595 3.06417 D55 0.05557 -0.00029 0.00175 -0.00801 -0.00625 0.04931 D56 -3.12570 0.00003 0.00041 -0.00229 -0.00188 -3.12757 D57 -3.03383 -0.00040 0.00080 -0.00548 -0.00468 -3.03852 D58 0.06809 -0.00008 -0.00054 0.00024 -0.00031 0.06778 D59 3.13977 -0.00009 -0.00044 -0.00061 -0.00105 3.13872 D60 -0.05316 0.00001 -0.00002 0.00170 0.00168 -0.05148 D61 0.04685 0.00005 -0.00179 0.00590 0.00411 0.05095 D62 3.13710 0.00015 -0.00138 0.00822 0.00684 -3.13925 D63 -3.11044 0.00003 0.00046 0.00033 0.00079 -3.10965 D64 0.08084 0.00005 0.00011 0.00021 0.00032 0.08116 D65 0.08326 -0.00008 0.00005 -0.00207 -0.00201 0.08124 D66 -3.00864 -0.00006 -0.00030 -0.00219 -0.00249 -3.01113 D67 -0.03664 0.00006 -0.00030 0.00145 0.00114 -0.03550 D68 3.05283 0.00004 0.00006 0.00160 0.00166 3.05449 D69 3.06235 0.00033 -0.00075 0.00515 0.00439 3.06674 D70 -0.03878 0.00002 0.00056 -0.00055 0.00000 -0.03877 D71 0.08083 -0.00012 -0.00006 -0.00361 -0.00366 0.07717 D72 -3.12139 -0.00011 -0.00104 -0.00073 -0.00177 -3.12316 D73 -3.06238 -0.00015 0.00052 -0.00621 -0.00569 -3.06808 D74 0.01858 -0.00014 -0.00047 -0.00334 -0.00381 0.01478 D75 0.00179 0.00009 0.00217 -0.00175 0.00041 0.00220 D76 3.13326 0.00006 0.00130 -0.00084 0.00046 3.13372 D77 -3.12992 0.00001 0.00006 0.00040 0.00046 -3.12946 D78 0.00154 -0.00001 -0.00081 0.00132 0.00051 0.00205 D79 -3.05722 -0.00004 -0.00040 -0.00166 -0.00205 -3.05927 D80 0.08351 -0.00003 -0.00032 -0.00156 -0.00188 0.08163 D81 0.09508 -0.00002 0.00052 -0.00264 -0.00211 0.09297 D82 -3.04737 -0.00001 0.00059 -0.00254 -0.00195 -3.04932 D83 -3.13946 0.00000 -0.00005 0.00027 0.00022 -3.13924 D84 0.00873 0.00001 -0.00013 0.00050 0.00037 0.00910 D85 0.00300 -0.00000 -0.00013 0.00018 0.00005 0.00305 D86 -3.13201 -0.00000 -0.00020 0.00041 0.00020 -3.13180 D87 3.13967 -0.00000 0.00007 -0.00031 -0.00024 3.13943 D88 -0.00024 -0.00001 0.00006 -0.00053 -0.00046 -0.00070 D89 -0.00277 0.00000 0.00014 -0.00021 -0.00008 -0.00284 D90 3.14052 -0.00000 0.00013 -0.00043 -0.00030 3.14022 D91 -0.00109 0.00000 0.00001 -0.00001 0.00000 -0.00108 D92 -3.14060 0.00000 -0.00001 0.00011 0.00010 -3.14050 D93 3.13407 -0.00000 0.00009 -0.00024 -0.00015 3.13392 D94 -0.00544 0.00000 0.00007 -0.00012 -0.00005 -0.00549 D95 -0.00109 0.00000 0.00009 -0.00012 -0.00003 -0.00112 D96 3.14138 0.00000 0.00005 -0.00007 -0.00002 3.14136 D97 3.13842 0.00000 0.00011 -0.00024 -0.00013 3.13830 D98 -0.00229 -0.00000 0.00007 -0.00019 -0.00012 -0.00241 D99 0.00132 -0.00000 -0.00008 0.00009 0.00001 0.00133 D100 -3.14121 -0.00000 -0.00007 0.00016 0.00009 -3.14112 D101 -3.14115 -0.00000 -0.00004 0.00004 -0.00000 -3.14115 D102 -0.00050 0.00000 -0.00003 0.00011 0.00008 -0.00042 D103 0.00063 -0.00000 -0.00004 0.00008 0.00005 0.00067 D104 3.14051 0.00001 -0.00003 0.00030 0.00027 3.14078 D105 -3.14002 -0.00000 -0.00005 0.00001 -0.00004 -3.14006 D106 -0.00013 0.00000 -0.00004 0.00023 0.00019 0.00005 Item Value Threshold Converged? Maximum Force 0.001222 0.000002 NO RMS Force 0.000285 0.000001 NO Maximum Displacement 0.096505 0.000006 NO RMS Displacement 0.012109 0.000004 NO Predicted change in Energy=-5.813058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183856 5.353530 7.722288 2 9 0 -0.358649 7.447414 1.441942 3 9 0 2.959521 10.152745 4.801594 4 8 0 2.697406 5.927047 5.031923 5 1 0 1.750212 5.737062 4.984287 6 7 0 5.198870 6.065832 1.655819 7 7 0 4.919969 8.133036 2.531212 8 7 0 4.745394 7.186597 3.481502 9 7 0 1.867064 7.726826 8.745692 10 7 0 -0.082025 9.115596 15.968921 11 6 0 5.188780 7.410568 1.458401 12 6 0 4.911364 5.964142 2.941635 13 6 0 4.394541 7.543778 4.834028 14 6 0 2.888804 7.317535 5.127746 15 6 0 2.003311 8.105114 4.107303 16 6 0 1.178363 7.408804 3.217666 17 6 0 0.431073 8.129491 2.297495 18 6 0 0.432644 9.525026 2.274259 19 6 0 1.276373 10.214601 3.131581 20 6 0 2.051207 9.495881 4.004378 21 6 0 2.536260 7.840733 6.465161 22 6 0 2.186426 7.120441 7.590385 23 6 0 1.763386 5.502717 9.344458 24 6 0 1.635802 6.850459 9.728374 25 6 0 1.270018 7.320547 11.073338 26 6 0 1.117200 6.430997 12.145718 27 6 0 0.769176 6.896544 13.404349 28 6 0 0.569615 8.268920 13.606712 29 6 0 0.722542 9.167825 12.541193 30 6 0 1.070274 8.691917 11.287552 31 6 0 0.210223 8.753902 14.903189 32 1 0 5.392494 7.871895 0.501179 33 1 0 4.815360 5.054222 3.516013 34 1 0 1.139529 6.326501 3.186520 35 1 0 -0.270021 10.027737 1.609079 36 1 0 2.546824 8.918793 6.589996 37 1 0 1.617015 4.620272 9.952877 38 1 0 1.274126 5.366258 12.011870 39 1 0 0.653356 6.203741 14.230449 40 1 0 0.567904 10.229327 12.700826 41 1 0 1.190001 9.379213 10.457666 42 1 0 4.648688 8.592346 4.973737 43 1 0 4.970722 6.930066 5.530688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091646 0.000000 3 F 5.671383 5.442089 0.000000 4 O 2.798343 4.953681 4.240080 0.000000 5 H 2.798535 4.463274 4.581928 0.967232 0.000000 6 N 6.811735 5.730666 5.622583 4.204124 4.804167 7 N 6.493015 5.433268 3.616243 4.007459 4.669649 8 N 5.282602 5.502644 3.705404 2.860861 3.651113 9 N 2.603891 7.640461 4.757568 4.209603 4.256876 10 N 9.343143 14.625064 11.620494 11.726466 11.637602 11 C 7.245499 5.547576 4.864778 4.601938 5.201561 12 C 5.537761 5.676462 4.981319 3.045044 3.770527 13 C 4.245746 5.840236 2.977759 2.352286 3.206131 14 C 3.329552 4.914059 2.854784 1.406866 1.953168 15 C 4.546640 3.621543 2.364143 2.465900 2.537880 16 C 5.052404 2.348850 3.634634 2.791885 2.498536 17 C 6.340867 1.349393 4.093546 4.179009 3.831801 18 C 7.081606 2.373893 3.628575 5.067475 4.840342 19 C 6.747454 3.631184 2.371868 4.900383 4.868819 20 C 5.567722 4.070590 1.375521 3.769615 3.896093 21 C 2.809046 5.811018 2.879584 2.396317 2.690036 22 C 1.771830 6.662408 4.191646 2.868975 2.982578 23 C 1.682405 8.410389 6.609925 4.432878 4.366484 24 C 2.562331 8.543954 6.077046 4.902687 4.874331 25 C 3.991716 9.768954 7.085940 6.362231 6.309878 26 C 4.676047 10.852744 8.436925 7.304594 7.222766 27 C 6.055413 12.028077 9.455573 8.646127 8.555950 28 C 6.762523 12.227763 9.316145 9.139960 9.063683 29 C 6.317130 11.283712 8.116374 8.413790 8.362600 30 C 5.009591 10.026298 6.911652 7.030289 6.994615 31 C 8.186763 13.536458 10.562084 10.564993 10.481293 32 H 8.293488 5.843019 5.441986 5.619037 6.158083 33 H 4.970629 6.066261 5.576002 2.746915 3.466588 34 H 4.755049 2.558229 4.534421 2.447868 1.988049 35 H 8.077193 2.587249 4.542876 6.110412 5.820934 36 H 3.758315 6.091732 2.211637 3.376508 3.651891 37 H 2.415471 9.183246 7.677649 5.204872 5.094296 38 H 4.385006 10.895896 8.816977 7.145619 7.053444 39 H 6.739543 12.888631 10.479329 9.426960 9.322682 40 H 7.153359 11.634433 8.253700 9.047456 9.006846 41 H 4.967511 9.349516 5.976680 6.605180 6.598256 42 H 4.911198 6.233609 2.306028 3.303741 4.068651 43 H 3.880103 6.737039 3.868096 2.534320 3.477570 6 7 8 9 10 6 N 0.000000 7 N 2.262174 0.000000 8 N 2.189720 1.352506 0.000000 9 N 8.007880 6.935777 6.023980 0.000000 10 N 15.558079 14.372105 13.526295 7.609380 0.000000 11 C 1.359187 1.321039 2.083192 8.014888 15.532022 12 C 1.321485 2.207401 1.346625 6.786892 14.302999 13 C 3.596149 2.434391 1.442222 4.660769 12.103557 14 C 4.354015 3.395977 2.484792 3.781667 11.383757 15 C 4.514426 3.315379 2.958770 4.655784 12.085847 16 C 4.517456 3.872382 3.583670 5.579832 12.926571 17 C 5.234723 4.494978 4.572120 6.618418 13.716544 18 C 5.921604 4.705289 5.052276 6.868081 13.710445 19 C 5.897130 4.239003 4.617939 6.168970 12.955708 20 C 5.214283 3.501051 3.586758 5.063944 12.159177 21 C 5.776638 4.609063 3.769667 2.379416 9.939927 22 C 6.738404 5.838907 4.841034 1.343291 8.906536 23 C 8.440072 7.956312 6.789851 2.305630 7.768008 24 C 8.858738 8.014355 6.986126 1.336849 6.857566 25 C 10.281044 9.324709 8.350578 2.437101 5.386739 26 C 11.261942 10.478392 9.423553 3.715056 4.823080 27 C 12.583331 11.703978 10.693799 4.857758 3.496537 28 C 13.004132 11.900031 11.005837 5.060312 2.592591 29 C 12.171739 10.903618 10.108739 4.218084 3.521275 30 C 10.803329 9.581544 8.758249 2.833254 4.839681 31 C 14.408509 13.252659 12.388670 6.458697 1.162763 32 H 2.152336 2.100598 3.125812 8.967815 16.455036 33 H 2.151919 3.234172 2.133802 6.571515 13.984065 34 H 4.346175 4.240840 3.718741 5.778807 13.140055 35 H 6.753343 5.601448 6.060728 7.796959 14.390011 36 H 6.286401 4.766860 4.182935 2.555364 9.742372 37 H 9.152076 8.850431 7.632265 3.342229 7.699835 38 H 11.096883 10.527587 9.387785 4.073300 5.617378 39 H 13.371688 12.601520 11.543424 5.820260 3.470155 40 H 12.679618 11.258595 10.569085 4.857305 3.513296 41 H 10.223602 8.848406 8.131128 2.473792 5.662286 42 H 4.206489 2.500097 2.052376 4.765943 11.981132 43 H 3.976627 3.232115 2.077437 4.539138 11.800996 11 12 13 14 15 11 C 0.000000 12 C 2.090236 0.000000 13 C 3.470363 2.518632 0.000000 14 C 4.331586 3.271316 1.550710 0.000000 15 C 4.200748 3.794643 2.561486 1.563868 0.000000 16 C 4.379321 4.012298 3.602034 2.565607 1.398871 17 C 4.884332 5.017635 4.741956 3.835366 2.397484 18 C 5.268528 5.760574 5.116091 4.364416 2.800570 19 C 5.095985 5.596038 4.444615 3.870091 2.435243 20 C 4.546965 4.667237 3.160734 2.590119 1.395392 21 C 5.682301 4.645208 2.490379 1.478751 2.431754 22 C 6.833705 5.511188 3.557034 2.568418 3.624221 23 C 8.806991 7.149742 5.606503 4.726604 5.853018 24 C 9.018305 7.587799 5.660914 4.791028 5.771106 25 C 10.383247 9.012427 6.981509 6.162024 7.048327 26 C 11.478504 9.966382 8.089502 7.292219 8.258570 27 C 12.747658 11.291390 9.328054 8.554076 9.456151 28 C 13.025165 11.743367 9.597702 8.841755 9.608387 29 C 12.077396 10.952686 8.690310 7.942006 8.596524 30 C 10.733879 9.583792 7.349623 6.568043 7.264357 31 C 14.399753 13.151511 10.970912 10.237051 10.962994 32 H 1.081942 3.134778 4.458380 5.289698 4.954299 33 H 3.150488 1.080315 2.848182 3.381108 4.191084 34 H 4.534096 3.797106 3.845927 2.794721 2.181152 35 H 6.055641 6.718278 6.191001 5.450173 3.886597 36 H 5.965563 5.256572 2.896230 2.195257 2.668566 37 H 9.628051 7.862330 6.516452 5.672262 6.816457 38 H 11.440254 9.790614 8.124038 7.335245 8.397334 39 H 13.607046 12.067533 10.202200 9.439119 10.388247 40 H 12.477580 11.502142 9.151057 8.438996 8.967793 41 H 10.042537 9.055494 6.727793 5.961920 6.527780 42 H 3.747783 3.332550 1.087936 2.178544 2.825973 43 H 4.106330 2.764006 1.092685 2.155662 3.494609 16 17 18 19 20 16 C 0.000000 17 C 1.387281 0.000000 18 C 2.434031 1.395729 0.000000 19 C 2.808828 2.399565 1.386503 0.000000 20 C 2.395133 2.721269 2.369369 1.370658 0.000000 21 C 3.546360 4.678102 4.982540 4.281976 3.005036 22 C 4.496667 5.666934 6.092535 5.502996 4.303539 23 C 6.443058 7.637714 8.242424 7.812738 6.674177 24 C 6.550597 7.635788 8.010289 7.413793 6.319410 25 C 7.856703 8.852889 9.109595 8.452639 7.437240 26 C 8.981645 10.017143 10.367609 9.777303 8.749131 27 C 10.207760 11.180192 11.441201 10.807244 9.836646 28 C 10.442349 11.310926 11.402678 10.677714 9.793129 29 C 9.498951 10.300312 10.277235 9.483842 8.645818 30 C 8.171972 9.030284 9.074144 8.299453 7.392781 31 C 11.802458 12.623081 12.654405 11.909705 11.078079 32 H 5.035142 5.282878 5.520577 5.417540 5.106264 33 H 4.342904 5.492180 6.382652 6.269109 5.254272 34 H 1.083447 2.131442 3.400362 3.890895 3.397796 35 H 3.397673 2.137472 1.090377 2.178133 3.377637 36 H 3.940224 4.850255 4.843848 3.905612 2.695197 37 H 7.302834 8.504466 9.188064 8.828512 7.703552 38 H 9.028797 10.134854 10.621888 10.117607 9.043095 39 H 11.090951 12.089389 12.410887 11.817784 10.833499 40 H 9.912534 10.614016 10.451203 9.595447 8.852477 41 H 7.503349 8.290125 8.219672 7.374067 6.511545 42 H 4.065429 5.016451 5.092357 4.171063 2.915980 43 H 4.467801 5.700927 6.158920 5.494734 4.175715 21 22 23 24 25 21 C 0.000000 22 C 1.381062 0.000000 23 C 3.788667 2.423378 0.000000 24 C 3.527042 2.224202 1.407152 0.000000 25 C 4.807209 3.607050 2.556745 1.470956 0.000000 26 C 6.022442 4.729654 3.020980 2.507678 1.401660 27 C 7.222632 5.988397 4.406123 3.777030 2.421618 28 C 7.419757 6.334767 5.219557 4.265008 2.794272 29 C 6.478341 5.553848 4.973478 3.757150 2.422140 30 C 5.111662 4.169458 3.798291 2.478271 1.402298 31 C 8.800263 7.749236 6.624349 5.695092 4.224384 32 H 6.612725 7.816675 9.848198 10.014849 11.360869 33 H 4.653646 5.270775 6.594427 7.206212 8.649789 34 H 3.872111 4.595690 6.244038 6.581540 7.950287 35 H 6.019944 7.089607 9.189485 8.924696 9.963574 36 H 1.085314 2.089194 4.457623 3.867477 4.927979 37 H 4.835343 3.486609 1.081808 2.241537 2.944032 38 H 6.203385 4.843446 2.715342 2.747365 2.167972 39 H 8.156271 6.876125 5.059299 4.653184 3.405125 40 H 6.961560 6.196886 5.919056 4.625216 3.406270 41 H 4.485468 3.783677 4.073723 2.669307 2.150246 42 H 2.692884 3.882794 6.080623 5.892218 7.087879 43 H 2.762094 3.468558 5.183548 5.361772 6.675976 26 27 28 29 30 26 C 0.000000 27 C 1.386365 0.000000 28 C 2.410874 1.401496 0.000000 29 C 2.793274 2.430212 1.402409 0.000000 30 C 2.418762 2.791927 2.409998 1.385287 0.000000 31 C 3.717814 2.451271 1.430112 2.452107 3.717036 32 H 12.487979 13.741113 13.970426 12.978822 11.649029 33 H 9.489136 10.841815 11.409770 10.729714 9.362442 34 H 8.959835 10.240417 10.614999 9.785546 8.439592 35 H 11.219700 12.247967 12.154902 11.010710 9.861726 36 H 6.252919 7.327000 7.318879 6.229507 4.929372 37 H 2.887402 4.220533 5.268794 5.308455 4.319557 38 H 1.084532 2.129729 3.386045 3.877672 3.409721 39 H 2.147767 1.084357 2.158940 3.412355 3.876272 40 H 3.877780 3.412169 2.159590 1.084519 2.147870 41 H 3.398057 3.876039 3.396192 2.145760 1.084169 42 H 8.281313 9.434065 9.553623 8.544717 7.258046 43 H 7.671852 8.924609 9.294323 8.497163 7.173500 31 32 33 34 35 31 C 0.000000 32 H 15.331398 0.000000 33 H 12.828199 4.166724 0.000000 34 H 12.001509 5.261844 3.903716 0.000000 35 H 13.363631 6.159478 7.364330 4.263132 0.000000 36 H 8.636901 6.802024 5.434201 4.503788 5.828714 37 H 6.600874 10.684657 7.200760 6.994484 10.120303 38 H 4.579055 12.479390 9.209630 8.878456 11.503557 39 H 2.674372 14.619679 11.551745 11.055307 13.220233 40 H 2.674923 13.329124 11.365887 10.299555 11.125179 41 H 4.594959 10.911672 8.946246 7.886137 8.991648 42 H 10.877504 4.590868 3.830282 4.543390 6.129843 43 H 10.669231 5.134286 2.757144 4.531827 7.241545 36 37 38 39 40 36 H 0.000000 37 H 5.536316 0.000000 38 H 6.605829 2.216646 0.000000 39 H 8.326659 4.661934 2.451291 0.000000 40 H 6.555598 6.333510 4.962141 4.307248 0.000000 41 H 4.124539 4.804650 4.304234 4.960393 2.478198 42 H 2.671460 7.054095 8.445746 10.361218 8.890468 43 H 3.309448 6.011510 7.623387 9.739252 9.037744 41 42 43 41 H 0.000000 42 H 6.531092 0.000000 43 H 6.675873 1.782435 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3147218 0.0583532 0.0551634 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5251428323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.001331 0.002663 -0.003603 Rot= 1.000000 -0.000146 -0.000031 0.000011 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 3.33D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2033 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1781 1271. Error on total polarization charges = 0.01022 SCF Done: E(RAPF) = -1753.54795866 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 0.000220724 -0.000248259 -0.000097349 2 9 0.000166478 0.000097432 0.000191925 3 9 -0.000250901 0.000271561 -0.000019527 4 8 -0.000174532 -0.000453848 0.000267365 5 1 0.000164757 0.000000400 -0.000093137 6 7 -0.000162479 -0.000401937 0.000147526 7 7 -0.000171220 0.000392807 0.000028630 8 7 0.000030125 -0.000026663 -0.000097962 9 7 0.000063783 0.000025845 -0.000216487 10 7 -0.000033582 0.001178338 -0.000287842 11 6 0.000084333 -0.000100728 0.000613710 12 6 0.000106062 -0.000054487 -0.000530286 13 6 0.000307719 -0.000026156 -0.000060246 14 6 0.000385589 0.000757817 -0.000491058 15 6 -0.000257948 -0.000835156 -0.000171199 16 6 0.000057184 0.000207812 0.000094875 17 6 -0.000138704 -0.000481480 -0.000126251 18 6 0.000119496 0.000623249 0.000064023 19 6 0.000184619 -0.000518817 0.000085221 20 6 -0.000322109 0.000780349 -0.000048128 21 6 -0.000185905 0.000053501 0.000244235 22 6 -0.000223239 0.000294360 0.000147284 23 6 -0.000184430 0.000167637 0.000079744 24 6 0.000178973 -0.000256670 -0.000131398 25 6 0.000032214 -0.000017960 0.000026833 26 6 -0.000059883 0.000027323 0.000164144 27 6 -0.000005823 -0.000272132 0.000183964 28 6 -0.000030596 0.001492369 -0.000445662 29 6 0.000093302 -0.000164213 -0.000303935 30 6 -0.000056478 0.000321301 0.000086624 31 6 0.000068861 -0.002523301 0.000668487 32 1 -0.000030849 -0.000021530 0.000088085 33 1 0.000022895 0.000025376 -0.000035352 34 1 -0.000022385 -0.000030744 -0.000052846 35 1 0.000016824 -0.000008839 0.000052148 36 1 0.000076459 -0.000035434 0.000008322 37 1 -0.000014148 0.000034963 -0.000016227 38 1 -0.000026630 0.000039684 0.000055541 39 1 0.000008128 -0.000005975 -0.000024313 40 1 0.000015172 0.000004952 -0.000036249 41 1 -0.000001446 -0.000034077 0.000030240 42 1 -0.000024723 -0.000251162 0.000068916 43 1 -0.000025682 -0.000027509 -0.000112389 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523301 RMS 0.000364002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002655773 RMS 0.000237773 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 3.95D-06 DEPred=-5.81D-05 R=-6.80D-02 Trust test=-6.80D-02 RLast= 5.66D-02 DXMaxT set to 1.40D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00846 0.01093 0.01134 0.01177 Eigenvalues --- 0.01330 0.01420 0.01550 0.01632 0.01689 Eigenvalues --- 0.01708 0.01785 0.01819 0.01935 0.02025 Eigenvalues --- 0.02064 0.02067 0.02072 0.02110 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02192 0.02203 Eigenvalues --- 0.02203 0.02206 0.02247 0.02279 0.02288 Eigenvalues --- 0.02319 0.02443 0.02465 0.02510 0.02546 Eigenvalues --- 0.03321 0.04467 0.05407 0.05772 0.07094 Eigenvalues --- 0.07298 0.08116 0.09377 0.11541 0.12850 Eigenvalues --- 0.15526 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16175 0.17197 0.19576 0.21396 0.22091 Eigenvalues --- 0.22307 0.22989 0.23484 0.23502 0.23638 Eigenvalues --- 0.23743 0.23924 0.24415 0.24874 0.24975 Eigenvalues --- 0.24984 0.24996 0.24999 0.25366 0.25760 Eigenvalues --- 0.27013 0.27340 0.28129 0.28379 0.32544 Eigenvalues --- 0.34325 0.34378 0.34948 0.35051 0.35148 Eigenvalues --- 0.35303 0.35357 0.35369 0.35437 0.35529 Eigenvalues --- 0.35535 0.35788 0.35794 0.35881 0.36398 Eigenvalues --- 0.39698 0.40973 0.41583 0.42341 0.42715 Eigenvalues --- 0.43521 0.43598 0.44097 0.45366 0.45471 Eigenvalues --- 0.45995 0.46592 0.46642 0.46669 0.48055 Eigenvalues --- 0.48441 0.49521 0.51390 0.51753 0.52615 Eigenvalues --- 0.53278 0.53832 0.54204 0.55746 0.56864 Eigenvalues --- 0.59284 0.63154 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.11288351D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60557 0.42113 -0.02671 Iteration 1 RMS(Cart)= 0.00713819 RMS(Int)= 0.00008362 Iteration 2 RMS(Cart)= 0.00008659 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34827 0.00018 -0.00054 0.00121 0.00068 3.34895 R2 3.17928 0.00006 -0.00043 0.00070 0.00027 3.17956 R3 2.54998 -0.00027 0.00039 -0.00080 -0.00041 2.54958 R4 2.59936 -0.00005 -0.00040 0.00107 0.00067 2.60003 R5 1.82780 -0.00016 -0.00030 0.00051 0.00021 1.82802 R6 2.65859 0.00044 -0.00048 0.00115 0.00067 2.65926 R7 2.56849 0.00014 0.00009 -0.00011 -0.00002 2.56847 R8 2.49725 -0.00053 0.00002 -0.00027 -0.00026 2.49699 R9 2.55587 -0.00023 -0.00033 0.00050 0.00017 2.55603 R10 2.49640 -0.00011 0.00001 -0.00006 -0.00005 2.49635 R11 2.54475 0.00024 -0.00013 0.00037 0.00024 2.54500 R12 2.72540 -0.00019 0.00032 -0.00075 -0.00043 2.72497 R13 2.53845 -0.00022 0.00004 -0.00009 -0.00004 2.53841 R14 2.52628 0.00005 0.00041 -0.00089 -0.00048 2.52579 R15 2.19730 0.00011 0.00008 -0.00013 -0.00005 2.19726 R16 2.04457 -0.00009 -0.00012 0.00016 0.00004 2.04461 R17 2.04150 -0.00004 -0.00012 0.00019 0.00007 2.04157 R18 2.93042 0.00005 0.00004 0.00001 0.00005 2.93046 R19 2.05590 -0.00024 -0.00012 0.00007 -0.00005 2.05585 R20 2.06488 -0.00007 -0.00011 0.00015 0.00004 2.06492 R21 2.95528 0.00025 0.00128 -0.00229 -0.00101 2.95427 R22 2.79443 0.00017 -0.00039 0.00111 0.00073 2.79516 R23 2.64348 -0.00013 -0.00009 0.00012 0.00003 2.64351 R24 2.63691 0.00080 0.00023 0.00013 0.00036 2.63727 R25 2.62158 -0.00006 -0.00012 0.00019 0.00007 2.62165 R26 2.04742 0.00003 -0.00010 0.00024 0.00014 2.04756 R27 2.63755 0.00032 0.00002 0.00004 0.00006 2.63761 R28 2.62011 -0.00033 0.00025 -0.00047 -0.00021 2.61990 R29 2.06051 -0.00005 -0.00001 -0.00000 -0.00001 2.06051 R30 2.59017 -0.00046 0.00023 -0.00058 -0.00035 2.58982 R31 2.60983 -0.00014 0.00046 -0.00102 -0.00057 2.60926 R32 2.05095 -0.00003 -0.00005 -0.00002 -0.00007 2.05088 R33 2.65913 -0.00015 -0.00004 0.00015 0.00011 2.65924 R34 2.04432 -0.00004 -0.00001 0.00000 -0.00001 2.04431 R35 2.77970 0.00012 0.00006 -0.00001 0.00004 2.77974 R36 2.64875 0.00013 0.00012 -0.00015 -0.00003 2.64873 R37 2.64996 0.00016 -0.00010 0.00028 0.00018 2.65014 R38 2.61985 -0.00018 0.00011 -0.00031 -0.00020 2.61965 R39 2.04947 -0.00005 -0.00015 0.00023 0.00009 2.04956 R40 2.64844 0.00007 -0.00005 0.00011 0.00006 2.64851 R41 2.04914 -0.00002 -0.00009 0.00016 0.00007 2.04921 R42 2.65017 0.00015 0.00006 -0.00001 0.00005 2.65022 R43 2.70252 -0.00012 -0.00006 0.00004 -0.00002 2.70250 R44 2.61781 -0.00017 0.00008 -0.00025 -0.00017 2.61764 R45 2.04944 -0.00000 -0.00010 0.00020 0.00009 2.04954 R46 2.04878 -0.00004 -0.00004 0.00004 0.00000 2.04878 A1 1.55451 -0.00013 0.00045 -0.00093 -0.00048 1.55403 A2 1.90786 0.00007 0.00076 -0.00134 -0.00058 1.90728 A3 1.78835 -0.00028 -0.00096 0.00145 0.00049 1.78884 A4 1.78662 -0.00044 -0.00108 0.00152 0.00044 1.78707 A5 1.91522 0.00021 0.00064 -0.00095 -0.00031 1.91491 A6 2.11415 -0.00021 -0.00018 0.00007 -0.00011 2.11404 A7 2.25335 0.00001 -0.00046 0.00089 0.00042 2.25377 A8 1.95779 -0.00008 0.00030 -0.00059 -0.00030 1.95749 A9 2.00936 0.00045 0.00121 -0.00173 -0.00052 2.00883 A10 2.15192 -0.00020 -0.00057 0.00085 0.00028 2.15220 A11 2.12188 -0.00024 -0.00063 0.00086 0.00024 2.12211 A12 1.92521 0.00007 0.00019 -0.00029 -0.00010 1.92511 A13 2.21614 -0.00005 -0.00006 0.00002 -0.00004 2.21610 A14 2.14183 -0.00002 -0.00013 0.00027 0.00014 2.14198 A15 1.95812 -0.00019 -0.00010 -0.00009 -0.00019 1.95793 A16 1.87790 0.00012 -0.00021 0.00077 0.00056 1.87846 A17 1.90767 -0.00002 -0.00001 -0.00025 -0.00025 1.90741 A18 1.92104 0.00007 0.00023 -0.00028 -0.00005 1.92098 A19 1.88526 0.00004 0.00045 -0.00089 -0.00044 1.88482 A20 1.91376 -0.00003 -0.00038 0.00078 0.00039 1.91415 A21 1.83734 -0.00036 -0.00022 -0.00030 -0.00052 1.83682 A22 1.95657 0.00000 -0.00041 0.00027 -0.00015 1.95642 A23 1.95936 0.00006 0.00116 -0.00283 -0.00167 1.95769 A24 1.93129 0.00049 -0.00038 0.00180 0.00142 1.93270 A25 1.92963 0.00010 -0.00037 0.00094 0.00057 1.93019 A26 1.85144 -0.00026 0.00020 0.00020 0.00040 1.85184 A27 2.09233 -0.00015 -0.00111 0.00150 0.00039 2.09272 A28 2.13015 0.00034 0.00119 -0.00129 -0.00010 2.13004 A29 2.05946 -0.00019 -0.00006 -0.00022 -0.00028 2.05918 A30 2.07249 0.00008 0.00028 -0.00044 -0.00016 2.07233 A31 2.13727 0.00001 -0.00042 0.00077 0.00035 2.13762 A32 2.07210 -0.00010 0.00023 -0.00050 -0.00027 2.07183 A33 2.06373 -0.00006 -0.00013 0.00014 0.00001 2.06374 A34 2.08921 0.00006 0.00033 -0.00061 -0.00028 2.08893 A35 2.12923 0.00000 -0.00025 0.00057 0.00031 2.12955 A36 2.08022 -0.00009 0.00022 -0.00029 -0.00007 2.08015 A37 2.06055 0.00006 -0.00023 0.00038 0.00015 2.06070 A38 2.14131 0.00003 -0.00000 -0.00007 -0.00007 2.14124 A39 2.06798 0.00026 -0.00019 0.00007 -0.00012 2.06786 A40 2.04415 0.00045 0.00060 -0.00068 -0.00008 2.04407 A41 2.08512 -0.00038 -0.00060 0.00025 -0.00035 2.08477 A42 2.15339 -0.00006 -0.00005 0.00049 0.00044 2.15382 A43 2.23032 -0.00011 0.00125 -0.00254 -0.00129 2.22903 A44 2.04110 0.00004 -0.00046 0.00098 0.00051 2.04161 A45 2.01176 0.00006 -0.00079 0.00156 0.00078 2.01254 A46 1.96686 0.00011 -0.00038 0.00076 0.00038 1.96724 A47 2.19090 -0.00013 0.00072 -0.00139 -0.00068 2.19023 A48 2.12412 0.00002 -0.00036 0.00064 0.00029 2.12441 A49 1.95051 0.00005 -0.00006 0.00018 0.00012 1.95063 A50 2.09874 -0.00001 -0.00026 0.00054 0.00028 2.09901 A51 2.23390 -0.00003 0.00032 -0.00071 -0.00039 2.23351 A52 1.99504 0.00006 -0.00031 0.00061 0.00030 1.99534 A53 2.10091 0.00000 0.00024 -0.00037 -0.00013 2.10077 A54 2.18719 -0.00006 0.00007 -0.00024 -0.00017 2.18702 A55 2.12215 -0.00005 -0.00018 0.00030 0.00012 2.12227 A56 2.08017 0.00004 0.00008 -0.00013 -0.00006 2.08011 A57 2.08087 0.00001 0.00010 -0.00016 -0.00006 2.08081 A58 2.10464 0.00007 -0.00001 0.00011 0.00010 2.10474 A59 2.10931 0.00002 0.00010 -0.00011 -0.00001 2.10930 A60 2.06922 -0.00009 -0.00009 -0.00000 -0.00009 2.06913 A61 2.08939 -0.00009 -0.00019 0.00022 0.00003 2.08942 A62 2.09891 0.00003 -0.00004 0.00011 0.00007 2.09899 A63 2.09488 0.00007 0.00023 -0.00034 -0.00011 2.09477 A64 2.09719 0.00007 0.00026 -0.00042 -0.00016 2.09704 A65 2.09296 -0.00059 -0.00034 -0.00011 -0.00046 2.09250 A66 2.09303 0.00052 0.00008 0.00053 0.00061 2.09364 A67 2.08834 0.00002 -0.00015 0.00033 0.00018 2.08852 A68 2.09438 0.00003 0.00024 -0.00041 -0.00017 2.09421 A69 2.10047 -0.00005 -0.00009 0.00008 -0.00001 2.10046 A70 2.10594 -0.00008 -0.00002 -0.00008 -0.00010 2.10584 A71 2.07979 0.00003 0.00023 -0.00040 -0.00016 2.07962 A72 2.09746 0.00005 -0.00021 0.00048 0.00027 2.09772 A73 3.11182 0.00266 0.01797 0.01776 0.03572 3.14754 A74 3.14063 0.00005 0.00059 -0.00020 0.00039 3.14102 D1 -0.00861 0.00009 -0.00079 0.00283 0.00204 -0.00657 D2 3.07882 0.00003 -0.00133 0.00309 0.00176 3.08059 D3 0.00352 -0.00010 0.00071 -0.00275 -0.00205 0.00147 D4 3.13605 -0.00003 0.00041 -0.00122 -0.00080 3.13525 D5 -2.89606 -0.00009 -0.00067 0.00321 0.00254 -2.89352 D6 -0.79527 0.00028 -0.00150 0.00535 0.00385 -0.79141 D7 1.28679 -0.00002 -0.00072 0.00383 0.00311 1.28990 D8 0.00327 -0.00009 -0.00183 0.00203 0.00020 0.00347 D9 3.13576 0.00001 0.00054 -0.00085 -0.00031 3.13545 D10 -0.00491 0.00005 0.00067 -0.00059 0.00009 -0.00482 D11 3.13838 0.00004 0.00103 -0.00139 -0.00036 3.13802 D12 -0.00285 -0.00005 -0.00159 0.00202 0.00043 -0.00242 D13 -3.11463 -0.00004 -0.00131 0.00171 0.00040 -3.11423 D14 -0.00030 0.00009 0.00215 -0.00254 -0.00040 -0.00069 D15 -3.13296 -0.00001 -0.00018 0.00028 0.00011 -3.13285 D16 0.00516 0.00000 0.00059 -0.00093 -0.00034 0.00482 D17 -3.13804 0.00001 0.00025 -0.00017 0.00009 -3.13796 D18 3.11387 -0.00001 0.00030 -0.00061 -0.00032 3.11355 D19 -0.02933 -0.00000 -0.00004 0.00015 0.00011 -0.02922 D20 1.78080 0.00005 -0.00017 0.00052 0.00034 1.78115 D21 -0.33466 -0.00000 -0.00026 0.00041 0.00015 -0.33451 D22 -2.41166 -0.00003 0.00033 -0.00083 -0.00050 -2.41216 D23 -1.32463 0.00006 0.00014 0.00018 0.00032 -1.32431 D24 2.84309 0.00001 0.00006 0.00007 0.00013 2.84322 D25 0.76610 -0.00002 0.00064 -0.00116 -0.00052 0.76557 D26 0.01146 -0.00006 0.00064 -0.00208 -0.00144 0.01002 D27 -3.07833 0.00000 0.00112 -0.00226 -0.00114 -3.07946 D28 -0.00889 -0.00002 -0.00010 -0.00005 -0.00014 -0.00903 D29 -3.14096 0.00001 -0.00021 0.00066 0.00045 -3.14050 D30 1.13749 -0.00001 0.00298 -0.00408 -0.00110 1.13638 D31 -0.97988 -0.00006 0.00381 -0.00520 -0.00139 -0.98127 D32 -3.02588 -0.00010 0.00403 -0.00714 -0.00311 -3.02899 D33 -3.05522 0.00008 0.00280 -0.00336 -0.00056 -3.05578 D34 1.11059 0.00002 0.00364 -0.00449 -0.00085 1.10975 D35 -0.93541 -0.00002 0.00386 -0.00642 -0.00256 -0.93797 D36 -0.96626 0.00011 0.00275 -0.00312 -0.00038 -0.96663 D37 -3.08363 0.00005 0.00358 -0.00425 -0.00066 -3.08429 D38 1.15356 0.00001 0.00380 -0.00618 -0.00238 1.15118 D39 -0.02978 -0.00014 0.00113 -0.00888 -0.00775 -0.03753 D40 -3.11662 -0.00023 0.00062 -0.00870 -0.00807 -3.12470 D41 2.01554 -0.00027 0.00034 -0.00791 -0.00757 2.00797 D42 -1.07131 -0.00036 -0.00016 -0.00773 -0.00789 -1.07920 D43 -2.17413 -0.00004 -0.00019 -0.00567 -0.00586 -2.17999 D44 1.02221 -0.00012 -0.00069 -0.00549 -0.00619 1.01602 D45 0.11444 -0.00008 0.00184 -0.00326 -0.00142 0.11302 D46 -3.02344 -0.00010 0.00112 -0.00262 -0.00149 -3.02494 D47 -1.93156 0.00028 0.00163 -0.00172 -0.00009 -1.93165 D48 1.21374 0.00025 0.00091 -0.00107 -0.00016 1.21358 D49 2.25703 -0.00022 0.00217 -0.00451 -0.00235 2.25468 D50 -0.88086 -0.00024 0.00145 -0.00387 -0.00242 -0.88328 D51 -3.11052 -0.00002 -0.00036 0.00047 0.00012 -3.11041 D52 -0.02487 -0.00005 0.00154 -0.00311 -0.00156 -0.02644 D53 -0.02148 0.00008 0.00017 0.00026 0.00043 -0.02105 D54 3.06417 0.00005 0.00207 -0.00332 -0.00125 3.06292 D55 0.04931 -0.00010 0.00218 -0.00361 -0.00143 0.04788 D56 -3.12757 -0.00001 0.00067 -0.00161 -0.00094 -3.12851 D57 -3.03852 -0.00018 0.00172 -0.00349 -0.00177 -3.04029 D58 0.06778 -0.00009 0.00021 -0.00149 -0.00127 0.06651 D59 3.13872 -0.00002 0.00049 -0.00087 -0.00038 3.13834 D60 -0.05148 -0.00001 -0.00066 0.00150 0.00084 -0.05064 D61 0.05095 0.00001 -0.00132 0.00253 0.00121 0.05216 D62 -3.13925 0.00002 -0.00247 0.00490 0.00243 -3.13681 D63 -3.10965 -0.00003 -0.00039 0.00034 -0.00005 -3.10970 D64 0.08116 0.00002 -0.00014 0.00001 -0.00013 0.08103 D65 0.08124 -0.00004 0.00079 -0.00209 -0.00130 0.07994 D66 -3.01113 0.00001 0.00103 -0.00241 -0.00138 -3.01251 D67 -0.03550 0.00003 -0.00040 0.00087 0.00047 -0.03502 D68 3.05449 -0.00002 -0.00067 0.00123 0.00056 3.05505 D69 3.06674 0.00014 -0.00161 0.00294 0.00133 3.06807 D70 -0.03877 0.00004 -0.00009 0.00091 0.00082 -0.03795 D71 0.07717 0.00002 0.00145 -0.00250 -0.00105 0.07612 D72 -3.12316 -0.00003 0.00087 -0.00223 -0.00136 -3.12451 D73 -3.06808 0.00005 0.00216 -0.00314 -0.00098 -3.06906 D74 0.01478 -0.00001 0.00158 -0.00286 -0.00129 0.01349 D75 0.00220 0.00009 -0.00052 0.00225 0.00173 0.00394 D76 3.13372 0.00006 -0.00040 0.00150 0.00111 3.13483 D77 -3.12946 0.00002 -0.00019 0.00056 0.00037 -3.12909 D78 0.00205 -0.00002 -0.00007 -0.00019 -0.00026 0.00180 D79 -3.05927 -0.00004 0.00087 -0.00270 -0.00183 -3.06110 D80 0.08163 -0.00003 0.00080 -0.00240 -0.00160 0.08003 D81 0.09297 -0.00001 0.00075 -0.00192 -0.00117 0.09180 D82 -3.04932 0.00000 0.00067 -0.00161 -0.00094 -3.05026 D83 -3.13924 0.00001 -0.00008 0.00025 0.00017 -3.13906 D84 0.00910 0.00000 -0.00013 0.00025 0.00013 0.00923 D85 0.00305 -0.00000 0.00000 -0.00006 -0.00005 0.00299 D86 -3.13180 -0.00001 -0.00005 -0.00005 -0.00010 -3.13190 D87 3.13943 -0.00001 0.00008 -0.00025 -0.00016 3.13926 D88 -0.00070 -0.00001 0.00017 -0.00042 -0.00024 -0.00094 D89 -0.00284 0.00000 0.00001 0.00005 0.00006 -0.00278 D90 3.14022 0.00000 0.00010 -0.00012 -0.00002 3.14019 D91 -0.00108 0.00000 -0.00000 0.00004 0.00004 -0.00105 D92 -3.14050 -0.00000 -0.00004 0.00003 -0.00000 -3.14050 D93 3.13392 0.00001 0.00004 0.00003 0.00008 3.13400 D94 -0.00549 0.00000 0.00001 0.00003 0.00004 -0.00546 D95 -0.00112 -0.00000 -0.00000 -0.00002 -0.00002 -0.00114 D96 3.14136 -0.00001 -0.00000 -0.00012 -0.00012 3.14124 D97 3.13830 0.00000 0.00003 -0.00001 0.00002 3.13832 D98 -0.00241 -0.00000 0.00003 -0.00011 -0.00008 -0.00249 D99 0.00133 0.00000 0.00001 0.00001 0.00002 0.00135 D100 -3.14112 -0.00000 -0.00002 0.00004 0.00001 -3.14111 D101 -3.14115 0.00001 0.00001 0.00011 0.00012 -3.14103 D102 -0.00042 0.00001 -0.00003 0.00014 0.00011 -0.00031 D103 0.00067 -0.00000 -0.00001 -0.00003 -0.00004 0.00063 D104 3.14078 -0.00000 -0.00010 0.00014 0.00004 3.14082 D105 -3.14006 -0.00000 0.00002 -0.00006 -0.00003 -3.14009 D106 0.00005 -0.00000 -0.00007 0.00011 0.00005 0.00010 Item Value Threshold Converged? Maximum Force 0.002656 0.000002 NO RMS Force 0.000238 0.000001 NO Maximum Displacement 0.052804 0.000006 NO RMS Displacement 0.007143 0.000004 NO Predicted change in Energy=-5.571507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183376 5.356766 7.718443 2 9 0 -0.349352 7.444208 1.434885 3 9 0 2.943707 10.158590 4.811635 4 8 0 2.698365 5.931063 5.035381 5 1 0 1.751106 5.741267 4.986037 6 7 0 5.197990 6.060142 1.659868 7 7 0 4.920082 8.129595 2.529192 8 7 0 4.745440 7.186079 3.482496 9 7 0 1.869008 7.728952 8.746724 10 7 0 -0.080329 9.143539 15.958371 11 6 0 5.188062 7.404232 1.458162 12 6 0 4.911141 5.961977 2.945966 13 6 0 4.394984 7.547623 4.833722 14 6 0 2.889273 7.322173 5.128312 15 6 0 2.002085 8.106924 4.107982 16 6 0 1.183024 7.408581 3.214487 17 6 0 0.434238 8.127922 2.294421 18 6 0 0.429093 9.523527 2.274038 19 6 0 1.266563 10.215291 3.135538 20 6 0 2.042197 9.498406 4.008846 21 6 0 2.536817 7.845740 6.466032 22 6 0 2.187006 7.124303 7.590160 23 6 0 1.760923 5.503644 9.340458 24 6 0 1.636244 6.850910 9.727206 25 6 0 1.270996 7.318742 11.073126 26 6 0 1.114414 6.427076 12.143184 27 6 0 0.766810 6.890483 13.402603 28 6 0 0.571360 8.262985 13.608330 29 6 0 0.728065 9.163994 12.545104 30 6 0 1.075340 8.690285 11.290603 31 6 0 0.212264 8.745127 14.905938 32 1 0 5.391645 7.862755 0.499543 33 1 0 4.815048 5.053561 3.522778 34 1 0 1.150888 6.326116 3.179096 35 1 0 -0.273687 10.024322 1.607542 36 1 0 2.547661 8.923709 6.591321 37 1 0 1.612444 4.620491 9.947329 38 1 0 1.268033 5.362123 12.006838 39 1 0 0.648064 6.195988 14.226913 40 1 0 0.576612 10.225607 12.707362 41 1 0 1.198025 9.379137 10.462441 42 1 0 4.649092 8.596552 4.970550 43 1 0 4.970883 6.935490 5.532038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089092 0.000000 3 F 5.664375 5.441925 0.000000 4 O 2.791747 4.953963 4.240546 0.000000 5 H 2.792981 4.463475 4.578805 0.967345 0.000000 6 N 6.803599 5.721823 5.640275 4.202246 4.800634 7 N 6.488950 5.425329 3.637640 4.006314 4.667184 8 N 5.277670 5.496931 3.721381 2.859551 3.648856 9 N 2.604507 7.646254 4.747952 4.206460 4.255299 10 N 9.346680 14.625038 11.594173 11.719763 11.632787 11 C 7.239570 5.537607 4.885632 4.600577 5.198463 12 C 5.530237 5.670376 4.996306 3.043516 3.767815 13 C 4.244135 5.837081 2.987279 2.352116 3.205654 14 C 3.327145 4.913755 2.854559 1.407220 1.953184 15 C 4.542209 3.621312 2.364553 2.465612 2.535805 16 C 5.049383 2.348708 3.635028 2.791947 2.498208 17 C 6.337098 1.349177 4.093583 4.179153 3.830804 18 C 7.076789 2.373546 3.628497 5.067583 4.838196 19 C 6.741574 3.630744 2.371777 4.900415 4.865801 20 C 5.561854 4.069952 1.375876 3.769650 3.893035 21 C 2.808637 5.814090 2.872606 2.395589 2.690081 22 C 1.772189 6.665048 4.183263 2.865694 2.980647 23 C 1.682549 8.409348 6.601344 4.426644 4.360911 24 C 2.562606 8.547349 6.067375 4.897697 4.870645 25 C 3.991953 9.774301 7.075943 6.357468 6.306472 26 C 4.676171 10.855636 8.427462 7.299027 7.218065 27 C 6.055462 12.032402 9.445853 8.640706 8.551499 28 C 6.762801 12.235640 9.306084 9.135506 9.060619 29 C 6.317402 11.294046 8.105852 8.410105 8.360692 30 C 5.010032 10.035818 6.900996 7.026757 6.992920 31 C 8.186962 13.545371 10.552422 10.560660 10.478342 32 H 8.287671 5.831732 5.464193 5.617741 6.154906 33 H 4.961980 6.061808 5.587879 2.745602 3.464363 34 H 4.755139 2.557952 4.535112 2.448785 1.991820 35 H 8.072567 2.586991 4.542671 6.110477 5.818812 36 H 3.758482 6.096756 2.202059 3.376327 3.652310 37 H 2.415781 9.180617 7.669299 5.198467 5.088201 38 H 4.384999 10.895743 8.808230 7.139381 7.047607 39 H 6.739559 12.891426 10.469940 9.421156 9.317579 40 H 7.153783 11.647417 8.243187 9.044569 9.005976 41 H 4.967888 9.361362 5.965447 6.602516 6.597803 42 H 4.911913 6.230029 2.318093 3.303690 4.068319 43 H 3.878522 6.734268 3.875151 2.533749 3.477248 6 7 8 9 10 6 N 0.000000 7 N 2.261768 0.000000 8 N 2.189637 1.352595 0.000000 9 N 8.005659 6.937383 6.023344 0.000000 10 N 15.550407 14.365759 13.519140 7.603211 0.000000 11 C 1.359177 1.321011 2.083611 8.015280 15.525373 12 C 1.321350 2.207339 1.346754 6.784215 14.295447 13 C 3.595937 2.434189 1.441993 4.661011 12.096826 14 C 4.353504 3.395812 2.484469 3.781444 11.376559 15 C 4.516236 3.317800 2.960605 4.656018 12.076537 16 C 4.511660 3.867181 3.579405 5.583804 12.923340 17 C 5.231798 4.491984 4.570017 6.621931 13.711302 18 C 5.925759 4.709260 5.055184 6.869463 13.699082 19 C 5.907536 4.250410 4.625915 6.166866 12.937844 20 C 5.224786 3.513580 3.596029 5.060480 12.141754 21 C 5.776626 4.610774 3.770232 2.379321 9.931678 22 C 6.735490 5.838982 4.839659 1.343267 8.901971 23 C 8.432946 7.954197 6.786284 2.305688 7.774048 24 C 8.853998 8.014364 6.983970 1.336593 6.857856 25 C 10.276905 9.325885 8.349073 2.436808 5.387168 26 C 11.256560 10.479052 9.421674 3.714866 4.833449 27 C 12.578420 11.705390 10.692305 4.857476 3.510820 28 C 13.000922 11.902793 11.005234 5.060068 2.592829 29 C 12.169737 10.906947 10.108527 4.217675 3.507750 30 C 10.801155 9.584297 8.757785 2.832912 4.830017 31 C 14.405727 13.256179 12.388516 6.458585 1.162737 32 H 2.152504 2.100726 3.126257 8.968996 16.448656 33 H 2.151809 3.234228 2.134034 6.567076 13.976288 34 H 4.331031 4.228680 3.708422 5.786375 13.143959 35 H 6.756975 5.604878 6.063226 7.799217 14.379133 36 H 6.288361 4.770732 4.185018 2.556126 9.731202 37 H 9.143891 8.847770 7.628366 3.342126 7.710776 38 H 11.090157 10.527210 9.385285 4.073253 5.633098 39 H 13.366035 12.602605 11.541718 5.820064 3.495219 40 H 12.678933 11.262954 10.569579 4.856976 3.488768 41 H 10.222560 8.851638 8.131007 2.473259 5.647561 42 H 4.206575 2.500343 2.052564 4.768762 11.974925 43 H 3.976369 3.231958 2.077075 4.537117 11.794009 11 12 13 14 15 11 C 0.000000 12 C 2.090537 0.000000 13 C 3.470438 2.518792 0.000000 14 C 4.331416 3.271195 1.550735 0.000000 15 C 4.203067 3.796536 2.562319 1.563333 0.000000 16 C 4.373216 4.007945 3.599714 2.565439 1.398884 17 C 4.880768 5.015824 4.740497 3.835019 2.397414 18 C 5.273031 5.764103 5.117076 4.364095 2.800789 19 C 5.108209 5.604424 4.448291 3.869685 2.435539 20 C 4.559388 4.676204 3.165688 2.589736 1.395585 21 C 5.683554 4.645088 2.491203 1.479136 2.431986 22 C 6.832722 5.508217 3.557010 2.567689 3.622886 23 C 8.802733 7.143072 5.605961 4.724658 5.849277 24 C 9.016577 7.582900 5.660587 4.789780 5.769496 25 C 10.382594 9.007897 6.981537 6.161140 7.047621 26 C 11.476896 9.960938 8.089871 7.291074 8.256774 27 C 12.746807 11.286225 9.328516 8.553076 9.454926 28 C 13.026050 11.739436 9.598208 8.841299 9.608743 29 C 12.079264 10.949635 8.690476 7.941784 8.597997 30 C 10.735237 9.580710 7.349628 6.567794 7.265619 31 C 14.401362 13.147863 10.971722 10.236852 10.963878 32 H 1.081961 3.135096 4.458447 5.289575 4.956770 33 H 3.150783 1.080355 2.848750 3.381265 4.192643 34 H 4.519150 3.785030 3.841097 2.795273 2.181432 35 H 6.059528 6.721344 6.191830 5.449930 3.886869 36 H 5.969074 5.257994 2.897476 2.195908 2.670535 37 H 9.622901 7.854940 6.516104 5.670300 6.812122 38 H 11.437282 9.784246 8.124520 7.333781 8.394325 39 H 13.605603 12.061856 10.202861 9.438001 10.386425 40 H 12.480790 11.500067 9.151271 8.439214 8.970514 41 H 10.044784 9.053265 6.727367 5.961909 6.530252 42 H 3.748197 3.332956 1.087908 2.178508 2.826730 43 H 4.106501 2.763886 1.092709 2.155370 3.494847 16 17 18 19 20 16 C 0.000000 17 C 1.387319 0.000000 18 C 2.434307 1.395763 0.000000 19 C 2.809062 2.399449 1.386390 0.000000 20 C 2.395109 2.720848 2.369028 1.370474 0.000000 21 C 3.549142 4.680044 4.982999 4.280246 3.002285 22 C 4.498367 5.667830 6.091607 5.499552 4.299203 23 C 6.441295 7.635023 8.238175 7.806731 6.668083 24 C 6.552245 7.636876 8.009357 7.409845 6.314560 25 C 7.859645 8.855541 9.110095 8.449575 7.433017 26 C 8.982744 10.017667 10.366181 9.772994 8.744216 27 C 10.209769 11.181841 11.440801 10.803551 9.832118 28 C 10.446823 11.315547 11.405059 10.675869 9.789777 29 C 9.505203 10.307099 10.281704 9.483414 8.643291 30 C 8.177898 9.036513 9.078016 8.298632 7.389984 31 C 11.807572 12.628562 12.657717 11.908620 11.075319 32 H 5.028885 5.278995 5.525751 5.431317 5.119508 33 H 4.339673 5.491089 6.385652 6.275760 5.261332 34 H 1.083520 2.131371 3.400522 3.891138 3.397990 35 H 3.397996 2.137590 1.090372 2.177983 3.377301 36 H 3.944724 4.854192 4.846343 3.905359 2.693501 37 H 7.299933 8.500426 9.182563 8.821673 7.697033 38 H 9.027772 10.132912 10.618309 10.112032 9.037480 39 H 11.091893 12.089767 12.409338 11.813379 10.828595 40 H 9.920587 10.623083 10.457959 9.596663 8.851042 41 H 7.511069 8.298522 8.225694 7.374778 6.509665 42 H 4.063085 5.014607 5.093020 4.174816 2.921321 43 H 4.465729 5.699580 6.159574 5.497481 4.179217 21 22 23 24 25 21 C 0.000000 22 C 1.380762 0.000000 23 C 3.788106 2.423144 0.000000 24 C 3.526467 2.223746 1.407212 0.000000 25 C 4.806802 3.606652 2.556707 1.470978 0.000000 26 C 6.022117 4.729335 3.020923 2.507767 1.401646 27 C 7.222289 5.987999 4.405974 3.777040 2.421585 28 C 7.419538 6.334452 5.219555 4.265098 2.794342 29 C 6.478001 5.553407 4.973401 3.757086 2.422075 30 C 5.111327 4.169099 3.798391 2.478331 1.402393 31 C 8.800253 7.749018 6.624207 5.695177 4.224445 32 H 6.614327 7.816129 9.844254 10.013822 11.361178 33 H 4.652886 5.266704 6.586020 7.199319 8.642865 34 H 3.877371 4.600884 6.245878 6.587012 7.957101 35 H 6.020804 7.089205 9.185541 8.924534 9.965114 36 H 1.085280 2.089405 4.457977 3.867939 4.928729 37 H 4.834886 3.486466 1.081803 2.241381 2.943563 38 H 6.203120 4.843226 2.715244 2.747506 2.167991 39 H 8.156001 6.875798 5.059174 4.653256 3.405142 40 H 6.961348 6.196548 5.919085 4.625227 3.406282 41 H 4.484970 3.783168 4.073714 2.669183 2.150230 42 H 2.694790 3.884809 6.083066 5.894938 7.091246 43 H 2.761445 3.467202 5.182480 5.359702 6.673808 26 27 28 29 30 26 C 0.000000 27 C 1.386258 0.000000 28 C 2.410835 1.401530 0.000000 29 C 2.793121 2.430155 1.402435 0.000000 30 C 2.418788 2.791957 2.410071 1.385198 0.000000 31 C 3.717532 2.450967 1.430104 2.452557 3.717331 32 H 12.487204 13.741302 13.972675 12.982209 11.651707 33 H 9.481173 10.833904 11.402967 10.723874 9.356831 34 H 8.964731 10.246274 10.623382 9.795634 8.449352 35 H 11.219035 12.248553 12.158755 11.016984 9.867178 36 H 6.253844 7.327961 7.319887 6.230265 4.930058 37 H 2.886791 4.219820 5.268258 5.307916 4.319269 38 H 1.084580 2.129617 3.386020 3.877566 3.409807 39 H 2.147745 1.084394 2.158936 3.412321 3.876338 40 H 3.877675 3.412123 2.159550 1.084568 2.147824 41 H 3.398022 3.876068 3.396340 2.145842 1.084169 42 H 8.285364 9.438343 9.557741 8.548118 7.261099 43 H 7.670600 8.923120 9.292177 8.494165 7.170470 31 32 33 34 35 31 C 0.000000 32 H 15.334562 0.000000 33 H 12.821451 4.167011 0.000000 34 H 12.010473 5.246454 3.894045 0.000000 35 H 13.368613 6.164091 7.366941 4.263322 0.000000 36 H 8.638219 6.806146 5.434615 4.510182 5.831758 37 H 6.600070 10.679668 7.191598 6.995082 10.114886 38 H 4.578662 12.476986 9.200859 8.880993 11.500363 39 H 2.673781 14.619178 11.543284 11.060020 13.219466 40 H 2.675501 13.334109 11.360941 10.311337 11.134160 41 H 4.595472 10.915365 8.941610 7.897485 8.999524 42 H 10.882070 4.591269 3.830975 4.538901 6.130424 43 H 10.667204 5.134478 2.757366 4.527697 7.242103 36 37 38 39 40 36 H 0.000000 37 H 5.536705 0.000000 38 H 6.606827 2.215900 0.000000 39 H 8.327737 4.661229 2.451209 0.000000 40 H 6.556366 6.333091 4.962083 4.307199 0.000000 41 H 4.124864 4.804352 4.304238 4.960458 2.478373 42 H 2.673938 7.056814 8.449997 10.365867 8.893659 43 H 3.308640 6.011084 7.622967 9.738300 9.034366 41 42 43 41 H 0.000000 42 H 6.533236 0.000000 43 H 6.671937 1.782679 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3147028 0.0583807 0.0551783 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6798556093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.004198 -0.003002 0.003008 Rot= 1.000000 0.000103 -0.000010 -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= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3277 1808. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3352 2683. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54800542 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006840 -0.000111573 0.000172172 2 9 0.000049186 -0.000027413 0.000101726 3 9 -0.000142653 0.000155176 -0.000225396 4 8 -0.000275481 -0.000360291 0.000059028 5 1 0.000228901 -0.000012622 -0.000158357 6 7 -0.000119499 -0.000530147 -0.000043633 7 7 -0.000272439 0.000546117 0.000094667 8 7 0.000153247 0.000022621 -0.000433785 9 7 0.000009930 0.000027260 -0.000351436 10 7 -0.000016093 -0.000159063 0.000205425 11 6 0.000100456 -0.000180605 0.000846815 12 6 0.000042445 0.000013631 -0.000436286 13 6 0.000134213 -0.000033570 0.000038950 14 6 0.000194954 0.000532919 -0.000134344 15 6 -0.000219644 -0.000530886 -0.000233759 16 6 0.000098543 0.000174718 0.000011616 17 6 -0.000034117 -0.000339834 -0.000149424 18 6 0.000081475 0.000488169 0.000045079 19 6 0.000145748 -0.000323367 0.000113586 20 6 -0.000168396 0.000619985 0.000110379 21 6 -0.000014850 0.000010441 0.000076014 22 6 -0.000024101 0.000177692 0.000123051 23 6 -0.000012236 0.000138764 0.000042087 24 6 0.000035267 -0.000324853 0.000085666 25 6 0.000003480 -0.000005391 0.000062932 26 6 -0.000002967 -0.000149404 0.000055870 27 6 0.000012135 -0.000137875 0.000039907 28 6 -0.000001545 -0.000215746 0.000152748 29 6 -0.000000653 0.000188444 -0.000063643 30 6 -0.000029394 0.000138515 0.000105795 31 6 0.000042748 0.000339585 -0.000432746 32 1 -0.000043193 -0.000033271 0.000108958 33 1 0.000032726 0.000057848 -0.000046078 34 1 -0.000015128 0.000002524 0.000045752 35 1 -0.000002548 -0.000028003 0.000048047 36 1 0.000034119 -0.000067865 0.000014295 37 1 -0.000000326 0.000018175 -0.000029105 38 1 -0.000023904 0.000072398 0.000034164 39 1 0.000014733 -0.000005773 -0.000057303 40 1 0.000017239 -0.000022555 -0.000035423 41 1 -0.000017323 -0.000000255 0.000062146 42 1 -0.000000103 -0.000166865 0.000062953 43 1 -0.000001792 0.000042245 -0.000089111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846815 RMS 0.000196568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621807 RMS 0.000144445 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= -4.68D-05 DEPred=-5.57D-05 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.3553D-01 1.2542D-01 Trust test= 8.39D-01 RLast= 4.18D-02 DXMaxT set to 1.40D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00819 0.01089 0.01142 0.01179 Eigenvalues --- 0.01295 0.01446 0.01555 0.01641 0.01689 Eigenvalues --- 0.01707 0.01785 0.01821 0.01960 0.02029 Eigenvalues --- 0.02066 0.02067 0.02093 0.02122 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02203 0.02206 0.02247 0.02279 0.02316 Eigenvalues --- 0.02347 0.02444 0.02473 0.02510 0.02618 Eigenvalues --- 0.03277 0.04472 0.05480 0.06757 0.07253 Eigenvalues --- 0.07877 0.08430 0.09391 0.11849 0.12861 Eigenvalues --- 0.15739 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16041 Eigenvalues --- 0.16168 0.17279 0.19271 0.22028 0.22133 Eigenvalues --- 0.22825 0.22995 0.23468 0.23522 0.23613 Eigenvalues --- 0.23747 0.24002 0.24409 0.24868 0.24976 Eigenvalues --- 0.24996 0.24999 0.25202 0.25420 0.25835 Eigenvalues --- 0.26649 0.27518 0.28178 0.31521 0.32173 Eigenvalues --- 0.34272 0.34349 0.34946 0.35087 0.35186 Eigenvalues --- 0.35324 0.35363 0.35393 0.35439 0.35529 Eigenvalues --- 0.35563 0.35780 0.35794 0.35881 0.36951 Eigenvalues --- 0.39605 0.41006 0.41585 0.42338 0.42466 Eigenvalues --- 0.43224 0.43535 0.44286 0.45375 0.45429 Eigenvalues --- 0.46554 0.46619 0.46654 0.47133 0.47963 Eigenvalues --- 0.48712 0.49788 0.51385 0.51762 0.52377 Eigenvalues --- 0.53634 0.53960 0.54143 0.55766 0.56663 Eigenvalues --- 0.59472 0.64065 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.95977120D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96568 -0.02600 0.12911 -0.06879 Iteration 1 RMS(Cart)= 0.00588671 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34895 0.00013 0.00010 0.00048 0.00058 3.34954 R2 3.17956 -0.00002 0.00016 0.00022 0.00037 3.17993 R3 2.54958 -0.00008 -0.00004 -0.00031 -0.00035 2.54922 R4 2.60003 -0.00015 -0.00006 -0.00048 -0.00054 2.59949 R5 1.82802 -0.00021 0.00008 -0.00026 -0.00017 1.82784 R6 2.65926 0.00038 0.00001 0.00087 0.00088 2.66014 R7 2.56847 0.00017 -0.00002 0.00022 0.00020 2.56867 R8 2.49699 -0.00051 -0.00003 -0.00047 -0.00051 2.49648 R9 2.55603 -0.00035 -0.00000 -0.00024 -0.00024 2.55579 R10 2.49635 -0.00010 0.00000 -0.00013 -0.00013 2.49622 R11 2.54500 0.00019 0.00004 0.00022 0.00027 2.54526 R12 2.72497 -0.00009 -0.00002 -0.00024 -0.00026 2.72472 R13 2.53841 -0.00013 0.00003 -0.00037 -0.00034 2.53807 R14 2.52579 0.00025 0.00005 0.00035 0.00040 2.52619 R15 2.19726 0.00014 -0.00001 0.00007 0.00006 2.19731 R16 2.04461 -0.00012 0.00001 -0.00018 -0.00017 2.04444 R17 2.04157 -0.00008 0.00001 -0.00012 -0.00010 2.04147 R18 2.93046 -0.00002 -0.00007 -0.00011 -0.00019 2.93028 R19 2.05585 -0.00015 0.00007 -0.00030 -0.00023 2.05562 R20 2.06492 -0.00008 0.00006 -0.00019 -0.00013 2.06479 R21 2.95427 0.00029 -0.00031 0.00112 0.00080 2.95507 R22 2.79516 0.00020 0.00010 0.00027 0.00037 2.79553 R23 2.64351 -0.00015 0.00004 -0.00028 -0.00024 2.64327 R24 2.63727 0.00061 -0.00027 0.00121 0.00094 2.63821 R25 2.62165 -0.00006 0.00003 -0.00007 -0.00004 2.62162 R26 2.04756 -0.00000 -0.00000 0.00003 0.00003 2.04759 R27 2.63761 0.00029 -0.00006 0.00065 0.00060 2.63821 R28 2.61990 -0.00015 -0.00003 -0.00060 -0.00063 2.61927 R29 2.06051 -0.00004 0.00000 -0.00011 -0.00011 2.06039 R30 2.58982 -0.00030 0.00002 -0.00065 -0.00063 2.58919 R31 2.60926 0.00015 0.00016 0.00008 0.00024 2.60950 R32 2.05088 -0.00007 0.00004 -0.00018 -0.00014 2.05074 R33 2.65924 -0.00017 -0.00007 -0.00045 -0.00052 2.65873 R34 2.04431 -0.00003 0.00001 -0.00008 -0.00007 2.04424 R35 2.77974 0.00013 -0.00001 0.00027 0.00025 2.78000 R36 2.64873 0.00009 -0.00002 0.00015 0.00013 2.64886 R37 2.65014 0.00015 -0.00006 0.00033 0.00027 2.65041 R38 2.61965 -0.00006 0.00004 -0.00020 -0.00016 2.61949 R39 2.04956 -0.00008 0.00003 -0.00014 -0.00011 2.04945 R40 2.64851 0.00011 -0.00005 0.00025 0.00020 2.64871 R41 2.04921 -0.00004 0.00002 -0.00007 -0.00005 2.04916 R42 2.65022 0.00007 -0.00002 0.00013 0.00011 2.65032 R43 2.70250 -0.00015 0.00004 -0.00030 -0.00026 2.70225 R44 2.61764 -0.00013 0.00005 -0.00027 -0.00022 2.61742 R45 2.04954 -0.00003 0.00001 -0.00003 -0.00002 2.04951 R46 2.04878 -0.00005 0.00002 -0.00011 -0.00009 2.04869 A1 1.55403 0.00006 0.00014 -0.00022 -0.00008 1.55395 A2 1.90728 0.00012 -0.00020 0.00050 0.00030 1.90758 A3 1.78884 -0.00045 -0.00001 -0.00084 -0.00085 1.78799 A4 1.78707 -0.00059 -0.00001 -0.00112 -0.00112 1.78594 A5 1.91491 0.00032 -0.00002 0.00057 0.00055 1.91546 A6 2.11404 -0.00028 -0.00006 -0.00061 -0.00067 2.11337 A7 2.25377 -0.00004 0.00008 0.00002 0.00010 2.25387 A8 1.95749 0.00009 0.00022 -0.00012 0.00010 1.95759 A9 2.00883 0.00062 0.00002 0.00122 0.00124 2.01008 A10 2.15220 -0.00029 -0.00002 -0.00053 -0.00055 2.15165 A11 2.12211 -0.00033 0.00000 -0.00068 -0.00068 2.12144 A12 1.92511 0.00010 0.00001 0.00016 0.00018 1.92529 A13 2.21610 -0.00006 -0.00005 -0.00004 -0.00010 2.21600 A14 2.14198 -0.00004 0.00004 -0.00012 -0.00008 2.14189 A15 1.95793 -0.00016 0.00008 -0.00049 -0.00041 1.95752 A16 1.87846 0.00008 -0.00025 0.00069 0.00044 1.87889 A17 1.90741 0.00001 0.00026 -0.00033 -0.00007 1.90735 A18 1.92098 0.00005 -0.00023 0.00041 0.00017 1.92116 A19 1.88482 0.00007 0.00012 -0.00005 0.00006 1.88488 A20 1.91415 -0.00005 0.00004 -0.00024 -0.00020 1.91395 A21 1.83682 -0.00017 0.00028 -0.00135 -0.00107 1.83575 A22 1.95642 -0.00011 -0.00010 -0.00086 -0.00096 1.95546 A23 1.95769 0.00013 0.00076 -0.00066 0.00010 1.95779 A24 1.93270 0.00024 -0.00049 0.00141 0.00092 1.93363 A25 1.93019 -0.00005 -0.00016 0.00058 0.00041 1.93060 A26 1.85184 -0.00003 -0.00030 0.00093 0.00062 1.85246 A27 2.09272 -0.00029 0.00033 -0.00112 -0.00080 2.09193 A28 2.13004 0.00041 -0.00050 0.00137 0.00088 2.13092 A29 2.05918 -0.00012 0.00016 -0.00021 -0.00005 2.05913 A30 2.07233 0.00013 -0.00004 0.00057 0.00053 2.07286 A31 2.13762 -0.00009 0.00003 -0.00046 -0.00043 2.13719 A32 2.07183 -0.00004 -0.00000 -0.00009 -0.00009 2.07174 A33 2.06374 -0.00007 0.00007 -0.00019 -0.00012 2.06362 A34 2.08893 0.00013 -0.00004 0.00039 0.00035 2.08929 A35 2.12955 -0.00006 -0.00004 -0.00021 -0.00025 2.12929 A36 2.08015 -0.00005 -0.00008 -0.00067 -0.00075 2.07940 A37 2.06070 0.00001 0.00003 0.00035 0.00038 2.06108 A38 2.14124 0.00004 0.00004 0.00030 0.00034 2.14157 A39 2.06786 0.00019 0.00020 0.00139 0.00159 2.06945 A40 2.04407 0.00039 -0.00023 0.00160 0.00136 2.04543 A41 2.08477 -0.00030 0.00046 -0.00083 -0.00038 2.08440 A42 2.15382 -0.00009 -0.00021 -0.00084 -0.00105 2.15277 A43 2.22903 0.00038 0.00063 0.00028 0.00091 2.22994 A44 2.04161 -0.00018 -0.00036 0.00008 -0.00028 2.04133 A45 2.01254 -0.00020 -0.00026 -0.00036 -0.00062 2.01192 A46 1.96724 -0.00012 -0.00025 0.00013 -0.00013 1.96711 A47 2.19023 0.00026 0.00039 0.00009 0.00048 2.19071 A48 2.12441 -0.00014 -0.00012 -0.00028 -0.00041 2.12400 A49 1.95063 0.00001 -0.00009 0.00011 0.00002 1.95065 A50 2.09901 -0.00002 0.00009 -0.00014 -0.00005 2.09896 A51 2.23351 0.00001 -0.00000 0.00003 0.00003 2.23354 A52 1.99534 -0.00004 -0.00002 0.00010 0.00008 1.99542 A53 2.10077 0.00006 -0.00003 -0.00004 -0.00006 2.10071 A54 2.18702 -0.00001 0.00005 -0.00007 -0.00002 2.18700 A55 2.12227 -0.00005 0.00009 -0.00022 -0.00013 2.12213 A56 2.08011 0.00003 -0.00003 0.00014 0.00011 2.08022 A57 2.08081 0.00002 -0.00005 0.00008 0.00002 2.08083 A58 2.10474 -0.00003 0.00004 -0.00006 -0.00002 2.10472 A59 2.10930 0.00004 -0.00005 0.00015 0.00010 2.10939 A60 2.06913 -0.00001 0.00001 -0.00009 -0.00008 2.06905 A61 2.08942 -0.00004 0.00003 -0.00013 -0.00009 2.08933 A62 2.09899 -0.00002 0.00005 -0.00015 -0.00010 2.09889 A63 2.09477 0.00006 -0.00008 0.00027 0.00019 2.09497 A64 2.09704 0.00010 -0.00009 0.00028 0.00019 2.09723 A65 2.09250 0.00005 -0.00000 -0.00004 -0.00004 2.09246 A66 2.09364 -0.00014 0.00009 -0.00024 -0.00015 2.09349 A67 2.08852 -0.00007 0.00007 -0.00022 -0.00015 2.08837 A68 2.09421 0.00007 -0.00009 0.00028 0.00020 2.09441 A69 2.10046 0.00000 0.00001 -0.00006 -0.00005 2.10041 A70 2.10584 0.00003 -0.00000 0.00006 0.00005 2.10589 A71 2.07962 0.00003 -0.00006 0.00013 0.00007 2.07969 A72 2.09772 -0.00006 0.00007 -0.00019 -0.00012 2.09760 A73 3.14754 -0.00049 0.00286 -0.00882 -0.00596 3.14159 A74 3.14102 0.00002 0.00016 0.00067 0.00083 3.14185 D1 -0.00657 0.00000 -0.00107 0.00113 0.00007 -0.00650 D2 3.08059 -0.00003 -0.00078 -0.00030 -0.00107 3.07951 D3 0.00147 -0.00001 0.00112 -0.00134 -0.00022 0.00125 D4 3.13525 -0.00000 0.00027 -0.00049 -0.00022 3.13503 D5 -2.89352 0.00002 0.00094 0.00311 0.00405 -2.88947 D6 -0.79141 0.00014 0.00048 0.00349 0.00397 -0.78744 D7 1.28990 0.00012 0.00055 0.00363 0.00417 1.29407 D8 0.00347 -0.00010 -0.00076 -0.00195 -0.00271 0.00076 D9 3.13545 0.00002 0.00016 0.00038 0.00053 3.13598 D10 -0.00482 0.00005 0.00023 0.00082 0.00105 -0.00378 D11 3.13802 0.00005 0.00016 0.00106 0.00122 3.13924 D12 -0.00242 -0.00008 -0.00075 -0.00155 -0.00230 -0.00471 D13 -3.11423 -0.00006 -0.00046 -0.00101 -0.00147 -3.11571 D14 -0.00069 0.00012 0.00095 0.00220 0.00315 0.00245 D15 -3.13285 -0.00001 0.00005 -0.00008 -0.00004 -3.13289 D16 0.00482 0.00003 0.00034 0.00047 0.00080 0.00562 D17 -3.13796 0.00002 0.00040 0.00024 0.00063 -3.13732 D18 3.11355 -0.00000 0.00002 -0.00014 -0.00012 3.11343 D19 -0.02922 -0.00001 0.00008 -0.00037 -0.00029 -0.02952 D20 1.78115 -0.00000 -0.00066 0.00060 -0.00006 1.78109 D21 -0.33451 -0.00001 -0.00024 -0.00007 -0.00031 -0.33482 D22 -2.41216 -0.00000 -0.00029 0.00000 -0.00029 -2.41245 D23 -1.32431 0.00002 -0.00031 0.00124 0.00093 -1.32337 D24 2.84322 0.00001 0.00011 0.00058 0.00068 2.84390 D25 0.76557 0.00002 0.00006 0.00065 0.00070 0.76627 D26 0.01002 0.00001 0.00070 -0.00058 0.00012 0.01014 D27 -3.07946 0.00003 0.00040 0.00077 0.00117 -3.07829 D28 -0.00903 -0.00002 0.00017 -0.00046 -0.00029 -0.00933 D29 -3.14050 -0.00001 -0.00020 0.00006 -0.00014 -3.14064 D30 1.13638 -0.00004 0.00120 0.00332 0.00452 1.14090 D31 -0.98127 0.00006 0.00141 0.00440 0.00581 -0.97546 D32 -3.02899 -0.00002 0.00219 0.00202 0.00422 -3.02477 D33 -3.05578 -0.00002 0.00077 0.00415 0.00492 -3.05086 D34 1.10975 0.00008 0.00098 0.00523 0.00621 1.11596 D35 -0.93797 0.00001 0.00176 0.00285 0.00462 -0.93335 D36 -0.96663 -0.00001 0.00076 0.00406 0.00482 -0.96182 D37 -3.08429 0.00009 0.00097 0.00514 0.00611 -3.07818 D38 1.15118 0.00002 0.00175 0.00277 0.00452 1.15569 D39 -0.03753 0.00003 0.00160 -0.00674 -0.00513 -0.04266 D40 -3.12470 0.00001 0.00193 -0.00763 -0.00570 -3.13040 D41 2.00797 -0.00009 0.00158 -0.00806 -0.00648 2.00149 D42 -1.07920 -0.00012 0.00191 -0.00895 -0.00705 -1.08625 D43 -2.17999 -0.00004 0.00093 -0.00602 -0.00510 -2.18509 D44 1.01602 -0.00007 0.00126 -0.00692 -0.00566 1.01036 D45 0.11302 0.00002 0.00120 0.00134 0.00254 0.11556 D46 -3.02494 -0.00001 0.00132 -0.00022 0.00110 -3.02384 D47 -1.93165 0.00018 0.00047 0.00308 0.00354 -1.92811 D48 1.21358 0.00015 0.00059 0.00151 0.00210 1.21568 D49 2.25468 -0.00005 0.00133 0.00050 0.00183 2.25651 D50 -0.88328 -0.00009 0.00145 -0.00106 0.00039 -0.88289 D51 -3.11041 -0.00001 0.00023 -0.00054 -0.00030 -3.11071 D52 -0.02644 0.00001 0.00002 -0.00016 -0.00013 -0.02657 D53 -0.02105 0.00003 -0.00010 0.00037 0.00027 -0.02078 D54 3.06292 0.00005 -0.00031 0.00076 0.00044 3.06336 D55 0.04788 0.00005 -0.00032 0.00232 0.00201 0.04989 D56 -3.12851 -0.00001 -0.00003 -0.00005 -0.00008 -3.12859 D57 -3.04029 0.00003 0.00001 0.00147 0.00148 -3.03881 D58 0.06651 -0.00003 0.00029 -0.00091 -0.00061 0.06589 D59 3.13834 0.00002 0.00026 0.00006 0.00033 3.13866 D60 -0.05064 -0.00001 -0.00012 0.00001 -0.00011 -0.05075 D61 0.05216 0.00000 0.00047 -0.00029 0.00018 0.05234 D62 -3.13681 -0.00003 0.00009 -0.00035 -0.00026 -3.13707 D63 -3.10970 -0.00003 -0.00024 -0.00004 -0.00028 -3.10998 D64 0.08103 -0.00000 -0.00006 0.00045 0.00039 0.08142 D65 0.07994 0.00000 0.00014 0.00003 0.00018 0.08012 D66 -3.01251 0.00003 0.00032 0.00052 0.00085 -3.01166 D67 -0.03502 -0.00001 0.00004 -0.00050 -0.00046 -0.03548 D68 3.05505 -0.00004 -0.00015 -0.00102 -0.00117 3.05389 D69 3.06807 -0.00003 0.00001 -0.00142 -0.00140 3.06667 D70 -0.03795 0.00002 -0.00026 0.00097 0.00070 -0.03725 D71 0.07612 0.00004 0.00028 0.00061 0.00089 0.07701 D72 -3.12451 0.00001 0.00059 -0.00093 -0.00033 -3.12485 D73 -3.06906 0.00008 0.00016 0.00216 0.00231 -3.06675 D74 0.01349 0.00004 0.00047 0.00062 0.00109 0.01458 D75 0.00394 0.00002 -0.00100 0.00135 0.00035 0.00428 D76 3.13483 0.00001 -0.00062 0.00080 0.00018 3.13501 D77 -3.12909 0.00001 -0.00007 0.00041 0.00035 -3.12875 D78 0.00180 0.00000 0.00032 -0.00013 0.00018 0.00198 D79 -3.06110 -0.00002 0.00035 -0.00127 -0.00092 -3.06202 D80 0.08003 -0.00002 0.00031 -0.00106 -0.00075 0.07927 D81 0.09180 -0.00001 -0.00005 -0.00070 -0.00075 0.09105 D82 -3.05026 -0.00001 -0.00010 -0.00048 -0.00058 -3.05084 D83 -3.13906 0.00000 0.00000 0.00015 0.00015 -3.13891 D84 0.00923 -0.00000 0.00003 0.00000 0.00003 0.00926 D85 0.00299 -0.00000 0.00005 -0.00007 -0.00002 0.00298 D86 -3.13190 -0.00001 0.00008 -0.00021 -0.00014 -3.13204 D87 3.13926 -0.00000 -0.00001 -0.00010 -0.00011 3.13916 D88 -0.00094 -0.00000 0.00001 -0.00010 -0.00009 -0.00104 D89 -0.00278 0.00000 -0.00006 0.00011 0.00005 -0.00273 D90 3.14019 0.00000 -0.00004 0.00011 0.00007 3.14026 D91 -0.00105 0.00000 -0.00001 0.00001 0.00000 -0.00104 D92 -3.14050 -0.00000 -0.00000 -0.00008 -0.00008 -3.14058 D93 3.13400 0.00001 -0.00003 0.00016 0.00012 3.13412 D94 -0.00546 0.00000 -0.00003 0.00007 0.00004 -0.00541 D95 -0.00114 -0.00000 -0.00004 0.00000 -0.00003 -0.00118 D96 3.14124 -0.00000 -0.00002 -0.00012 -0.00013 3.14111 D97 3.13832 0.00000 -0.00004 0.00009 0.00005 3.13837 D98 -0.00249 -0.00000 -0.00002 -0.00003 -0.00005 -0.00254 D99 0.00135 0.00000 0.00003 0.00004 0.00007 0.00142 D100 -3.14111 0.00000 0.00002 -0.00001 0.00001 -3.14110 D101 -3.14103 0.00000 0.00001 0.00016 0.00017 -3.14086 D102 -0.00031 0.00000 0.00000 0.00010 0.00011 -0.00020 D103 0.00063 -0.00000 0.00001 -0.00010 -0.00008 0.00055 D104 3.14082 -0.00000 -0.00000 -0.00009 -0.00010 3.14073 D105 -3.14009 -0.00000 0.00002 -0.00004 -0.00002 -3.14011 D106 0.00010 -0.00000 0.00001 -0.00004 -0.00003 0.00007 Item Value Threshold Converged? Maximum Force 0.000622 0.000002 NO RMS Force 0.000144 0.000001 NO Maximum Displacement 0.024070 0.000006 NO RMS Displacement 0.005888 0.000004 NO Predicted change in Energy=-9.759596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183505 5.354148 7.721823 2 9 0 -0.337403 7.441851 1.424419 3 9 0 2.935185 10.160552 4.817759 4 8 0 2.694931 5.928665 5.034114 5 1 0 1.747742 5.740348 4.979801 6 7 0 5.191458 6.067192 1.654506 7 7 0 4.921365 8.133936 2.535075 8 7 0 4.743608 7.185686 3.482908 9 7 0 1.867455 7.727402 8.747183 10 7 0 -0.077981 9.142441 15.960980 11 6 0 5.188581 7.412652 1.461186 12 6 0 4.904049 5.963640 2.939780 13 6 0 4.394452 7.541605 4.835819 14 6 0 2.887950 7.319846 5.128646 15 6 0 2.002433 8.105873 4.107198 16 6 0 1.188875 7.407468 3.208937 17 6 0 0.440846 8.126321 2.287903 18 6 0 0.430976 9.522264 2.271117 19 6 0 1.263254 10.213579 3.137460 20 6 0 2.038187 9.498256 4.012149 21 6 0 2.534918 7.842844 6.466652 22 6 0 2.185339 7.121832 7.591278 23 6 0 1.761701 5.502816 9.344049 24 6 0 1.636228 6.850213 9.729080 25 6 0 1.271477 7.319493 11.074778 26 6 0 1.115500 6.428772 12.145802 27 6 0 0.768237 6.893295 13.404810 28 6 0 0.572508 8.266074 13.609145 29 6 0 0.728615 9.166221 12.545027 30 6 0 1.075501 8.691335 11.290993 31 6 0 0.213614 8.749405 14.906216 32 1 0 5.394191 7.875492 0.505180 33 1 0 4.804041 5.052671 3.511776 34 1 0 1.160505 6.324970 3.170911 35 1 0 -0.271487 10.022731 1.604138 36 1 0 2.546391 8.920685 6.592326 37 1 0 1.614197 4.620333 9.952068 38 1 0 1.269214 5.363756 12.010512 39 1 0 0.649918 6.199509 14.229741 40 1 0 0.576968 10.227962 12.706189 41 1 0 1.197632 9.379423 10.462175 42 1 0 4.652353 8.588704 4.978465 43 1 0 4.967972 6.923737 5.530925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.097237 0.000000 3 F 5.665698 5.442051 0.000000 4 O 2.795604 4.951229 4.244220 0.000000 5 H 2.803163 4.459112 4.579791 0.967254 0.000000 6 N 6.809445 5.701835 5.643805 4.203996 4.798290 7 N 6.490412 5.419149 3.641803 4.008170 4.666673 8 N 5.279873 5.488139 3.728545 2.860668 3.647589 9 N 2.604532 7.652830 4.743484 4.207975 4.260972 10 N 9.346079 14.637995 11.588230 11.722363 11.640180 11 C 7.243169 5.526183 4.888286 4.602861 5.197753 12 C 5.535411 5.652808 5.001730 3.044283 3.764813 13 C 4.242908 5.834214 2.998112 2.351439 3.204736 14 C 3.329381 4.913154 2.858058 1.407685 1.953726 15 C 4.546459 3.621196 2.365719 2.465555 2.534170 16 C 5.056832 2.348448 3.635572 2.790400 2.495513 17 C 6.344233 1.348990 4.093897 4.177591 3.827161 18 C 7.082001 2.373904 3.628203 5.066912 4.834639 19 C 6.743687 3.630301 2.370985 4.899743 4.861970 20 C 5.563850 4.070451 1.375591 3.770637 3.891347 21 C 2.809368 5.816797 2.872427 2.396215 2.692742 22 C 1.772499 6.670591 4.181925 2.867476 2.986604 23 C 1.682748 8.419420 6.599915 4.430328 4.370730 24 C 2.562577 8.556438 6.063555 4.900286 4.878512 25 C 3.992078 9.784318 7.070349 6.360051 6.314212 26 C 4.676221 10.866707 8.422450 7.302111 7.226703 27 C 6.055436 12.043800 9.439707 8.643565 8.559760 28 C 6.762780 12.246421 9.298374 9.137796 9.067858 29 C 6.317587 11.303883 8.097426 8.412014 8.367071 30 C 5.010336 10.045237 6.893459 7.028757 6.999384 31 C 8.186803 13.556259 10.543967 10.562760 10.485308 32 H 8.291298 5.821015 5.465030 5.620266 6.154484 33 H 4.968158 6.041497 5.593628 2.744672 3.459619 34 H 4.764433 2.557613 4.535778 2.446027 1.989652 35 H 8.077668 2.587969 4.541927 6.109480 5.814740 36 H 3.758675 6.100039 2.199436 3.376725 3.654124 37 H 2.415903 9.191871 7.668127 5.202498 5.098598 38 H 4.385075 10.907110 8.804568 7.142963 7.057032 39 H 6.739401 12.903274 10.464116 9.424171 9.326170 40 H 7.153945 11.656621 8.233653 9.046018 9.011462 41 H 4.968331 9.369714 5.957238 6.604050 6.603174 42 H 4.907503 6.232510 2.333496 3.303091 4.068157 43 H 3.875165 6.728955 3.888162 2.530555 3.474771 6 7 8 9 10 6 N 0.000000 7 N 2.262694 0.000000 8 N 2.189670 1.352466 0.000000 9 N 8.006957 6.934113 6.023147 0.000000 10 N 15.553113 14.361945 13.519574 7.604335 0.000000 11 C 1.359281 1.320944 2.082517 8.013408 15.523301 12 C 1.321081 2.207775 1.346895 6.786581 14.299546 13 C 3.595812 2.433499 1.441858 4.660365 12.096881 14 C 4.352578 3.394721 2.483932 3.781709 11.377963 15 C 4.510189 3.315497 2.958128 4.657351 12.079517 16 C 4.498140 3.861778 3.572167 5.588828 12.931730 17 C 5.216274 4.487337 4.563616 6.626964 13.720594 18 C 5.914382 4.707517 5.052408 6.872003 13.704584 19 C 5.901056 4.250830 4.626049 6.165641 12.937887 20 C 5.222432 3.515086 3.598246 5.058223 12.139989 21 C 5.776408 4.608379 3.769999 2.379003 9.932696 22 C 6.737528 5.837412 4.840198 1.343087 8.902661 23 C 8.438650 7.954144 6.787989 2.305692 7.772713 24 C 8.857286 8.012101 6.984483 1.336805 6.857798 25 C 10.279885 9.322635 8.349257 2.437063 5.386942 26 C 11.261060 10.476558 9.422411 3.715170 4.831561 27 C 12.582407 11.702085 10.692670 4.857726 3.508382 28 C 13.003199 11.898111 11.004817 5.060211 2.592736 29 C 12.170636 10.901555 10.107655 4.217911 3.509971 30 C 10.802273 9.579533 8.757178 2.833253 4.831438 31 C 14.407672 13.250919 12.387817 6.458589 1.162769 32 H 2.152209 2.100198 3.125053 8.966070 16.444804 33 H 2.151463 3.234487 2.134067 6.571698 13.983671 34 H 4.314454 4.221459 3.698216 5.793220 13.155145 35 H 6.744820 5.603561 6.060510 7.801712 14.385106 36 H 6.286562 4.766630 4.184072 2.555052 9.731813 37 H 9.150941 8.848421 7.630483 3.342120 7.708434 38 H 11.096201 10.525969 9.386739 4.073577 5.630239 39 H 13.370850 12.599702 11.542325 5.820249 3.491114 40 H 12.678533 11.256566 10.568123 4.857147 3.492990 41 H 10.222355 8.846261 8.129981 2.473668 5.649797 42 H 4.206823 2.499867 2.052675 4.764529 11.970728 43 H 3.976209 3.231389 2.076856 4.539097 11.797048 11 12 13 14 15 11 C 0.000000 12 C 2.089697 0.000000 13 C 3.469210 2.518853 0.000000 14 C 4.330333 3.270334 1.550636 0.000000 15 C 4.199224 3.790963 2.563405 1.563757 0.000000 16 C 4.364895 3.994947 3.597286 2.565116 1.398757 17 C 4.871731 5.002230 4.739701 3.835172 2.397667 18 C 5.266997 5.754936 5.119556 4.364956 2.801220 19 C 5.105221 5.599682 4.452895 3.870162 2.434995 20 C 4.558743 4.675109 3.171577 2.591164 1.396081 21 C 5.681698 4.645752 2.491632 1.479330 2.433053 22 C 6.832428 5.510828 3.556536 2.568546 3.624997 23 C 8.805142 7.148522 5.604657 4.726485 5.853073 24 C 9.016297 7.586781 5.659489 4.790757 5.772031 25 C 10.381404 9.011776 6.980467 6.161937 7.049813 26 C 11.476892 9.965957 8.088620 7.292193 8.259448 27 C 12.745954 11.290972 9.327237 8.553947 9.457228 28 C 13.023417 11.743032 9.597050 8.841690 9.610273 29 C 12.075506 10.952239 8.689628 7.941948 8.599064 30 C 10.732081 9.583363 7.348917 6.568140 7.266971 31 C 14.398127 13.151283 10.970464 10.237020 10.965071 32 H 1.081870 3.134118 4.457061 5.288329 4.952942 33 H 3.149969 1.080299 2.848797 3.380201 4.186357 34 H 4.509059 3.768037 3.835431 2.794025 2.181076 35 H 6.053535 6.711656 6.194412 5.450669 3.887206 36 H 5.965227 5.257733 2.898708 2.195838 2.671267 37 H 9.626440 7.861284 6.514572 5.672320 6.816320 38 H 11.438868 9.790305 8.123199 7.335303 8.397570 39 H 13.605411 12.067166 10.201399 9.438955 10.388907 40 H 12.475698 11.501773 9.150542 8.439012 8.970944 41 H 10.040601 9.054917 6.727044 5.962010 6.531107 42 H 3.747251 3.333248 1.087786 2.178457 2.830956 43 H 4.104934 2.764037 1.092638 2.155278 3.495550 16 17 18 19 20 16 C 0.000000 17 C 1.387300 0.000000 18 C 2.434395 1.396078 0.000000 19 C 2.808007 2.398905 1.386057 0.000000 20 C 2.395386 2.721530 2.369577 1.370142 0.000000 21 C 3.551632 4.682674 4.984931 4.280308 3.001952 22 C 4.503270 5.672569 6.094585 5.499603 4.298745 23 C 6.449452 7.643078 8.243371 7.807784 6.668519 24 C 6.559186 7.643854 8.013345 7.409507 6.313240 25 C 7.866767 8.862849 9.113895 8.448481 7.430719 26 C 8.990595 10.025718 10.370520 9.772248 8.742391 27 C 10.217492 11.189869 11.444839 10.802213 9.829582 28 C 10.453777 11.322870 11.408283 10.673617 9.786155 29 C 9.511448 10.313719 10.284385 9.480776 8.639169 30 C 8.184180 9.043100 9.080970 8.296540 7.386437 31 C 11.814325 12.635731 12.660580 11.905846 11.071158 32 H 5.021358 5.270355 5.519411 5.427724 5.118101 33 H 4.325067 5.475642 6.374966 6.269949 5.259615 34 H 1.083537 2.131309 3.400666 3.890110 3.398197 35 H 3.398182 2.138065 1.090314 2.177827 3.377601 36 H 3.947150 4.857199 4.848682 3.905651 2.692429 37 H 7.308819 8.509297 9.188359 8.823063 7.697827 38 H 9.036091 10.141355 10.623165 10.111967 9.036549 39 H 11.099900 12.098092 12.413594 11.812182 10.826274 40 H 9.926097 10.629022 10.459925 9.593319 8.846127 41 H 7.516525 8.304319 8.228098 7.372352 6.505651 42 H 4.064755 5.018935 5.101107 4.185153 2.931709 43 H 4.461749 5.697216 6.161414 5.502424 4.185507 21 22 23 24 25 21 C 0.000000 22 C 1.380886 0.000000 23 C 3.788537 2.423405 0.000000 24 C 3.526527 2.223847 1.406937 0.000000 25 C 4.806767 3.606797 2.556571 1.471112 0.000000 26 C 6.022217 4.729543 3.020727 2.507852 1.401715 27 C 7.222246 5.988118 4.405699 3.777070 2.421558 28 C 7.419258 6.334448 5.219274 4.265099 2.794207 29 C 6.477708 5.553485 4.973335 3.757288 2.422135 30 C 5.111174 4.169289 3.798436 2.478652 1.402536 31 C 8.799804 7.748872 6.623792 5.695042 4.224173 32 H 6.611782 7.815211 9.846329 10.012682 11.358799 33 H 4.654598 5.270804 6.593472 7.205627 8.649653 34 H 3.880059 4.607051 6.256597 6.596345 7.966963 35 H 6.022613 7.092042 9.190741 8.928546 9.969015 36 H 1.085204 2.089051 4.457528 3.867102 4.927637 37 H 4.835331 3.486693 1.081767 2.241110 2.943365 38 H 6.203408 4.843526 2.715125 2.747579 2.168066 39 H 8.155938 6.875856 5.058797 4.653190 3.405069 40 H 6.960903 6.196548 5.919001 4.625407 3.406323 41 H 4.484820 3.783428 4.073875 2.669587 2.150360 42 H 2.693426 3.881323 6.077574 5.889627 7.085638 43 H 2.764073 3.468047 5.180648 5.360077 6.674954 26 27 28 29 30 26 C 0.000000 27 C 1.386172 0.000000 28 C 2.410787 1.401636 0.000000 29 C 2.793330 2.430430 1.402491 0.000000 30 C 2.418986 2.792057 2.409913 1.385081 0.000000 31 C 3.717341 2.450913 1.429967 2.452382 3.716996 32 H 12.486164 13.739164 13.968360 12.976575 11.646907 33 H 9.489226 10.841943 11.410027 10.729866 9.362591 34 H 8.975604 10.257171 10.633454 9.804758 8.458288 35 H 11.223501 12.252766 12.162170 11.019840 9.870266 36 H 6.252854 7.326806 7.318503 6.228904 4.928853 37 H 2.886455 4.219412 5.267899 5.307805 4.319256 38 H 1.084523 2.129444 3.385923 3.877718 3.409987 39 H 2.147587 1.084366 2.159125 3.412600 3.876411 40 H 3.877873 3.412427 2.159712 1.084556 2.147682 41 H 3.398189 3.876121 3.396137 2.145625 1.084122 42 H 8.279213 9.432077 9.551852 8.542957 7.256199 43 H 7.670928 8.923944 9.294064 8.496971 7.173153 31 32 33 34 35 31 C 0.000000 32 H 15.329447 0.000000 33 H 12.828528 4.166079 0.000000 34 H 12.020477 5.237780 3.874312 0.000000 35 H 13.371686 6.157780 7.355377 4.263662 0.000000 36 H 8.636664 6.801157 5.435836 4.512704 5.834120 37 H 6.599580 10.683076 7.199957 7.006833 10.120753 38 H 4.578429 12.477857 9.209794 8.892373 11.505322 39 H 2.673939 14.617819 11.551916 11.071322 13.223913 40 H 2.675496 13.326829 11.366134 10.319660 11.136316 41 H 4.595075 10.909384 8.946229 7.905289 9.002054 42 H 10.876051 4.590127 3.831151 4.537042 6.138951 43 H 10.669258 5.132798 2.757667 4.519402 7.243988 36 37 38 39 40 36 H 0.000000 37 H 5.536234 0.000000 38 H 6.606033 2.215600 0.000000 39 H 8.326555 4.660700 2.450916 0.000000 40 H 6.554915 6.332971 4.962224 4.307548 0.000000 41 H 4.123751 4.804443 4.304422 4.960484 2.478072 42 H 2.673918 7.050893 8.443673 10.359241 8.888962 43 H 3.313372 6.008326 7.622297 9.738558 9.037877 41 42 43 41 H 0.000000 42 H 6.529274 0.000000 43 H 6.675559 1.782398 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151459 0.0583527 0.0551592 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5361492398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.005139 -0.002080 0.001199 Rot= 1.000000 0.000029 0.000009 -0.000178 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= 37488675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3283 3261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1714 223. Error on total polarization charges = 0.01022 SCF Done: E(RAPF) = -1753.54801386 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000073580 0.000021063 0.000036933 2 9 -0.000010963 -0.000046524 0.000010022 3 9 0.000009436 -0.000050548 -0.000109683 4 8 -0.000153171 -0.000206340 0.000175412 5 1 0.000144891 0.000008608 -0.000012378 6 7 0.000150592 -0.000130800 -0.000030716 7 7 0.000184810 0.000091431 0.000055362 8 7 -0.000021912 -0.000018617 -0.000130875 9 7 -0.000001385 0.000005769 -0.000124883 10 7 -0.000035295 0.000038832 0.000058722 11 6 -0.000245392 0.000002371 0.000105834 12 6 -0.000038602 0.000020523 -0.000053349 13 6 -0.000067588 0.000017183 0.000019731 14 6 -0.000072248 0.000256320 -0.000057801 15 6 -0.000008539 -0.000128594 0.000023952 16 6 0.000060396 0.000108336 -0.000013817 17 6 -0.000017208 -0.000054258 -0.000090268 18 6 0.000009492 0.000094333 0.000028772 19 6 0.000042085 -0.000027261 0.000081163 20 6 -0.000021205 0.000138617 -0.000000777 21 6 0.000050369 -0.000141819 0.000019590 22 6 0.000053775 0.000023230 -0.000008590 23 6 0.000052133 0.000044114 -0.000079607 24 6 -0.000026999 -0.000089403 0.000098508 25 6 -0.000009089 0.000029762 0.000022090 26 6 0.000012657 -0.000065285 -0.000029483 27 6 -0.000018086 -0.000023741 0.000093242 28 6 -0.000017990 0.000003394 0.000002002 29 6 -0.000010502 0.000080168 -0.000000001 30 6 0.000019958 -0.000004668 -0.000002091 31 6 0.000074566 -0.000075856 -0.000094429 32 1 -0.000008608 -0.000013227 0.000022587 33 1 0.000008666 0.000038075 0.000007158 34 1 -0.000013883 0.000024577 0.000012439 35 1 -0.000005686 -0.000022848 0.000006440 36 1 -0.000019295 -0.000013124 -0.000009602 37 1 0.000009595 -0.000001940 -0.000016100 38 1 -0.000013113 0.000036809 0.000017567 39 1 0.000006059 0.000004933 -0.000026495 40 1 0.000010755 -0.000021402 -0.000016119 41 1 -0.000005691 0.000001573 0.000020478 42 1 0.000040347 -0.000005915 0.000002139 43 1 -0.000024550 0.000052149 -0.000013079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256320 RMS 0.000069359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185739 RMS 0.000044332 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -8.44D-06 DEPred=-9.76D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 2.3553D-01 7.5972D-02 Trust test= 8.65D-01 RLast= 2.53D-02 DXMaxT set to 1.40D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00800 0.01068 0.01144 0.01179 Eigenvalues --- 0.01296 0.01432 0.01557 0.01660 0.01694 Eigenvalues --- 0.01711 0.01785 0.01820 0.01973 0.02029 Eigenvalues --- 0.02066 0.02067 0.02086 0.02129 0.02136 Eigenvalues --- 0.02143 0.02171 0.02172 0.02197 0.02203 Eigenvalues --- 0.02206 0.02223 0.02249 0.02280 0.02312 Eigenvalues --- 0.02357 0.02443 0.02498 0.02511 0.02983 Eigenvalues --- 0.03580 0.04497 0.05486 0.06776 0.07272 Eigenvalues --- 0.07819 0.08464 0.09406 0.11440 0.12878 Eigenvalues --- 0.15820 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16017 0.16037 Eigenvalues --- 0.16108 0.17581 0.20415 0.21962 0.22049 Eigenvalues --- 0.22578 0.22969 0.23474 0.23554 0.23669 Eigenvalues --- 0.23770 0.23988 0.24497 0.24811 0.24966 Eigenvalues --- 0.24997 0.24999 0.25131 0.25609 0.25837 Eigenvalues --- 0.26231 0.27618 0.28096 0.31742 0.33784 Eigenvalues --- 0.34321 0.34363 0.34947 0.35084 0.35294 Eigenvalues --- 0.35354 0.35368 0.35436 0.35499 0.35531 Eigenvalues --- 0.35754 0.35793 0.35859 0.35925 0.37053 Eigenvalues --- 0.39545 0.40961 0.41584 0.41727 0.42352 Eigenvalues --- 0.43255 0.43636 0.44262 0.45377 0.45441 Eigenvalues --- 0.46550 0.46610 0.46698 0.46834 0.48032 Eigenvalues --- 0.48738 0.49574 0.51401 0.51781 0.52114 Eigenvalues --- 0.53375 0.53751 0.54179 0.55604 0.56699 Eigenvalues --- 0.59421 0.63256 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.15807487D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98413 0.08243 -0.02194 -0.04685 0.00223 Iteration 1 RMS(Cart)= 0.00177724 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000159 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 3.34954 -0.00003 0.00010 -0.00001 0.00009 3.34963 R2 3.17993 -0.00008 0.00006 -0.00013 -0.00007 3.17986 R3 2.54922 0.00002 -0.00007 -0.00001 -0.00008 2.54914 R4 2.59949 -0.00008 0.00010 -0.00032 -0.00022 2.59927 R5 1.82784 -0.00014 0.00005 -0.00029 -0.00024 1.82760 R6 2.66014 0.00019 0.00009 0.00054 0.00063 2.66077 R7 2.56867 0.00006 -0.00001 0.00015 0.00014 2.56881 R8 2.49648 -0.00004 -0.00001 -0.00017 -0.00018 2.49630 R9 2.55579 -0.00006 0.00005 -0.00018 -0.00013 2.55566 R10 2.49622 -0.00002 -0.00000 -0.00006 -0.00006 2.49616 R11 2.54526 -0.00000 0.00003 0.00004 0.00007 2.54533 R12 2.72472 0.00003 -0.00006 0.00003 -0.00003 2.72469 R13 2.53807 -0.00003 -0.00000 -0.00010 -0.00010 2.53796 R14 2.52619 0.00012 -0.00008 0.00032 0.00024 2.52643 R15 2.19731 0.00008 -0.00001 0.00007 0.00006 2.19737 R16 2.04444 -0.00003 0.00002 -0.00011 -0.00009 2.04434 R17 2.04147 -0.00003 0.00002 -0.00011 -0.00008 2.04139 R18 2.93028 0.00000 0.00000 -0.00006 -0.00006 2.93022 R19 2.05562 0.00001 0.00001 -0.00005 -0.00004 2.05558 R20 2.06479 -0.00005 0.00002 -0.00016 -0.00014 2.06465 R21 2.95507 0.00002 -0.00023 0.00020 -0.00003 2.95505 R22 2.79553 -0.00010 0.00009 -0.00019 -0.00010 2.79543 R23 2.64327 -0.00005 0.00002 -0.00016 -0.00014 2.64312 R24 2.63821 0.00007 -0.00002 0.00022 0.00020 2.63841 R25 2.62162 0.00000 0.00002 -0.00001 0.00001 2.62163 R26 2.04759 -0.00002 0.00002 -0.00007 -0.00005 2.04754 R27 2.63821 0.00007 -0.00001 0.00028 0.00027 2.63847 R28 2.61927 0.00002 -0.00003 -0.00007 -0.00011 2.61916 R29 2.06039 -0.00001 0.00000 -0.00005 -0.00005 2.06034 R30 2.58919 -0.00007 -0.00004 -0.00023 -0.00027 2.58892 R31 2.60950 -0.00005 -0.00009 0.00005 -0.00004 2.60945 R32 2.05074 -0.00001 0.00000 -0.00002 -0.00001 2.05073 R33 2.65873 -0.00002 0.00002 -0.00017 -0.00015 2.65857 R34 2.04424 -0.00001 0.00000 -0.00004 -0.00003 2.04421 R35 2.78000 0.00004 -0.00001 0.00016 0.00015 2.78015 R36 2.64886 0.00003 -0.00002 0.00010 0.00008 2.64894 R37 2.65041 0.00001 0.00002 0.00006 0.00008 2.65049 R38 2.61949 0.00002 -0.00002 0.00002 0.00000 2.61949 R39 2.04945 -0.00004 0.00002 -0.00014 -0.00011 2.04934 R40 2.64871 0.00001 0.00001 0.00005 0.00006 2.64877 R41 2.04916 -0.00002 0.00002 -0.00008 -0.00006 2.04909 R42 2.65032 0.00003 -0.00001 0.00008 0.00008 2.65040 R43 2.70225 -0.00005 0.00001 -0.00018 -0.00017 2.70208 R44 2.61742 -0.00001 -0.00002 -0.00005 -0.00007 2.61735 R45 2.04951 -0.00002 0.00002 -0.00007 -0.00005 2.04946 R46 2.04869 -0.00001 0.00001 -0.00006 -0.00005 2.04864 A1 1.55395 0.00002 -0.00008 0.00007 -0.00002 1.55393 A2 1.90758 0.00004 -0.00013 0.00035 0.00022 1.90780 A3 1.78799 -0.00011 0.00016 -0.00066 -0.00050 1.78749 A4 1.78594 -0.00010 0.00017 -0.00070 -0.00053 1.78541 A5 1.91546 0.00006 -0.00010 0.00035 0.00025 1.91571 A6 2.11337 -0.00003 0.00002 -0.00025 -0.00022 2.11315 A7 2.25387 -0.00003 0.00008 -0.00009 -0.00001 2.25386 A8 1.95759 -0.00000 -0.00005 0.00012 0.00007 1.95766 A9 2.01008 0.00012 -0.00019 0.00083 0.00063 2.01071 A10 2.15165 -0.00006 0.00009 -0.00041 -0.00032 2.15133 A11 2.12144 -0.00006 0.00010 -0.00043 -0.00033 2.12111 A12 1.92529 0.00004 -0.00003 0.00019 0.00016 1.92544 A13 2.21600 0.00001 0.00001 0.00004 0.00005 2.21605 A14 2.14189 -0.00004 0.00003 -0.00023 -0.00021 2.14169 A15 1.95752 0.00002 0.00001 0.00000 0.00001 1.95753 A16 1.87889 -0.00002 0.00005 0.00001 0.00006 1.87895 A17 1.90735 0.00000 -0.00001 0.00006 0.00005 1.90739 A18 1.92116 0.00003 -0.00004 0.00028 0.00025 1.92141 A19 1.88488 -0.00002 -0.00008 -0.00004 -0.00012 1.88477 A20 1.91395 -0.00002 0.00007 -0.00033 -0.00026 1.91370 A21 1.83575 0.00005 0.00001 -0.00011 -0.00010 1.83566 A22 1.95546 0.00008 0.00005 0.00066 0.00072 1.95618 A23 1.95779 -0.00015 -0.00024 -0.00060 -0.00084 1.95696 A24 1.93363 -0.00009 0.00012 -0.00006 0.00005 1.93368 A25 1.93060 0.00002 0.00007 -0.00020 -0.00012 1.93048 A26 1.85246 0.00009 -0.00001 0.00029 0.00028 1.85274 A27 2.09193 0.00006 0.00017 0.00030 0.00047 2.09240 A28 2.13092 -0.00002 -0.00016 -0.00018 -0.00034 2.13058 A29 2.05913 -0.00005 -0.00001 -0.00013 -0.00014 2.05899 A30 2.07286 0.00007 -0.00005 0.00033 0.00028 2.07315 A31 2.13719 -0.00003 0.00008 -0.00017 -0.00009 2.13710 A32 2.07174 -0.00003 -0.00004 -0.00012 -0.00016 2.07158 A33 2.06362 -0.00003 0.00002 -0.00014 -0.00012 2.06350 A34 2.08929 0.00008 -0.00006 0.00037 0.00031 2.08959 A35 2.12929 -0.00005 0.00005 -0.00027 -0.00022 2.12907 A36 2.07940 -0.00001 -0.00002 -0.00016 -0.00018 2.07922 A37 2.06108 -0.00002 0.00003 -0.00005 -0.00002 2.06106 A38 2.14157 0.00003 -0.00001 0.00021 0.00020 2.14177 A39 2.06945 0.00001 -0.00001 0.00035 0.00034 2.06979 A40 2.04543 -0.00002 -0.00010 0.00008 -0.00002 2.04542 A41 2.08440 -0.00001 0.00006 0.00008 0.00013 2.08453 A42 2.15277 0.00003 0.00005 -0.00020 -0.00015 2.15262 A43 2.22994 -0.00014 -0.00024 0.00006 -0.00017 2.22977 A44 2.04133 0.00007 0.00009 -0.00006 0.00003 2.04135 A45 2.01192 0.00007 0.00015 -0.00000 0.00014 2.01206 A46 1.96711 -0.00000 0.00007 -0.00012 -0.00006 1.96706 A47 2.19071 -0.00008 -0.00013 0.00004 -0.00009 2.19062 A48 2.12400 0.00009 0.00007 0.00011 0.00018 2.12418 A49 1.95065 0.00004 0.00001 0.00011 0.00013 1.95078 A50 2.09896 -0.00003 0.00005 -0.00018 -0.00012 2.09884 A51 2.23354 -0.00000 -0.00006 0.00006 -0.00001 2.23353 A52 1.99542 -0.00005 0.00005 -0.00018 -0.00013 1.99529 A53 2.10071 0.00004 -0.00004 0.00015 0.00011 2.10083 A54 2.18700 0.00001 -0.00002 0.00004 0.00002 2.18702 A55 2.12213 -0.00001 0.00003 -0.00008 -0.00005 2.12208 A56 2.08022 0.00001 -0.00001 0.00005 0.00004 2.08026 A57 2.08083 0.00001 -0.00002 0.00003 0.00001 2.08084 A58 2.10472 -0.00000 0.00001 -0.00001 0.00000 2.10472 A59 2.10939 0.00002 -0.00001 0.00010 0.00009 2.10948 A60 2.06905 -0.00001 0.00001 -0.00010 -0.00009 2.06896 A61 2.08933 -0.00002 0.00003 -0.00012 -0.00009 2.08924 A62 2.09889 -0.00000 0.00001 -0.00005 -0.00004 2.09885 A63 2.09497 0.00003 -0.00004 0.00017 0.00013 2.09510 A64 2.09723 0.00003 -0.00004 0.00018 0.00014 2.09737 A65 2.09246 -0.00003 0.00001 -0.00010 -0.00010 2.09237 A66 2.09349 -0.00001 0.00004 -0.00008 -0.00004 2.09345 A67 2.08837 -0.00002 0.00003 -0.00013 -0.00010 2.08827 A68 2.09441 0.00003 -0.00004 0.00018 0.00014 2.09454 A69 2.10041 -0.00000 0.00001 -0.00005 -0.00004 2.10037 A70 2.10589 0.00001 -0.00001 0.00004 0.00004 2.10593 A71 2.07969 0.00001 -0.00004 0.00010 0.00006 2.07975 A72 2.09760 -0.00002 0.00005 -0.00014 -0.00010 2.09751 A73 3.14159 0.00004 0.00046 0.00010 0.00055 3.14214 A74 3.14185 -0.00004 -0.00005 -0.00152 -0.00157 3.14028 D1 -0.00650 -0.00003 0.00021 -0.00169 -0.00147 -0.00797 D2 3.07951 -0.00000 0.00028 -0.00111 -0.00083 3.07868 D3 0.00125 0.00002 -0.00020 0.00146 0.00126 0.00251 D4 3.13503 0.00001 -0.00009 0.00063 0.00054 3.13556 D5 -2.88947 0.00001 0.00019 0.00135 0.00154 -2.88793 D6 -0.78744 -0.00003 0.00037 0.00157 0.00194 -0.78551 D7 1.29407 0.00004 0.00023 0.00198 0.00221 1.29628 D8 0.00076 0.00010 0.00026 0.00227 0.00252 0.00328 D9 3.13598 -0.00000 -0.00009 0.00007 -0.00002 3.13596 D10 -0.00378 -0.00005 -0.00009 -0.00112 -0.00120 -0.00498 D11 3.13924 -0.00002 -0.00016 -0.00036 -0.00052 3.13872 D12 -0.00471 0.00007 0.00024 0.00154 0.00178 -0.00294 D13 -3.11571 0.00005 0.00020 0.00127 0.00147 -3.11424 D14 0.00245 -0.00010 -0.00031 -0.00239 -0.00271 -0.00025 D15 -3.13289 -0.00001 0.00003 -0.00024 -0.00021 -3.13310 D16 0.00562 -0.00001 -0.00010 -0.00025 -0.00035 0.00527 D17 -3.13732 -0.00003 -0.00003 -0.00097 -0.00100 -3.13832 D18 3.11343 0.00000 -0.00005 0.00004 -0.00001 3.11342 D19 -0.02952 -0.00002 0.00002 -0.00068 -0.00066 -0.03017 D20 1.78109 0.00002 0.00004 0.00037 0.00041 1.78150 D21 -0.33482 -0.00001 0.00004 0.00001 0.00006 -0.33477 D22 -2.41245 0.00002 -0.00007 0.00037 0.00030 -2.41215 D23 -1.32337 0.00001 -0.00001 0.00004 0.00003 -1.32335 D24 2.84390 -0.00003 -0.00001 -0.00032 -0.00033 2.84358 D25 0.76627 0.00000 -0.00012 0.00004 -0.00008 0.76619 D26 0.01014 0.00002 -0.00016 0.00143 0.00127 0.01141 D27 -3.07829 0.00001 -0.00022 0.00088 0.00066 -3.07763 D28 -0.00933 -0.00001 0.00001 -0.00031 -0.00030 -0.00963 D29 -3.14064 -0.00001 0.00005 -0.00066 -0.00060 -3.14125 D30 1.14090 0.00007 -0.00047 0.00032 -0.00016 1.14075 D31 -0.97546 -0.00001 -0.00061 -0.00038 -0.00098 -0.97644 D32 -3.02477 -0.00008 -0.00071 -0.00058 -0.00129 -3.02606 D33 -3.05086 0.00007 -0.00043 0.00052 0.00009 -3.05077 D34 1.11596 -0.00000 -0.00056 -0.00017 -0.00074 1.11523 D35 -0.93335 -0.00007 -0.00067 -0.00037 -0.00104 -0.93439 D36 -0.96182 0.00006 -0.00041 0.00026 -0.00014 -0.96196 D37 -3.07818 -0.00001 -0.00054 -0.00043 -0.00097 -3.07915 D38 1.15569 -0.00008 -0.00065 -0.00063 -0.00128 1.15442 D39 -0.04266 -0.00002 -0.00055 -0.00003 -0.00057 -0.04324 D40 -3.13040 -0.00000 -0.00050 0.00027 -0.00022 -3.13062 D41 2.00149 0.00003 -0.00042 0.00022 -0.00021 2.00128 D42 -1.08625 0.00005 -0.00038 0.00052 0.00014 -1.08611 D43 -2.18509 0.00006 -0.00028 0.00012 -0.00016 -2.18525 D44 1.01036 0.00007 -0.00023 0.00042 0.00019 1.01055 D45 0.11556 -0.00005 -0.00033 -0.00035 -0.00069 0.11487 D46 -3.02384 -0.00004 -0.00023 -0.00039 -0.00062 -3.02446 D47 -1.92811 -0.00002 -0.00024 0.00029 0.00005 -1.92806 D48 1.21568 -0.00001 -0.00014 0.00025 0.00011 1.21579 D49 2.25651 0.00003 -0.00042 0.00030 -0.00012 2.25639 D50 -0.88289 0.00003 -0.00032 0.00026 -0.00006 -0.88294 D51 -3.11071 -0.00001 0.00006 -0.00033 -0.00027 -3.11098 D52 -0.02657 0.00001 -0.00028 0.00049 0.00021 -0.02636 D53 -0.02078 -0.00002 0.00000 -0.00062 -0.00062 -0.02140 D54 3.06336 -0.00000 -0.00033 0.00020 -0.00013 3.06323 D55 0.04989 0.00007 -0.00038 0.00196 0.00158 0.05148 D56 -3.12859 0.00002 -0.00014 0.00065 0.00051 -3.12808 D57 -3.03881 0.00008 -0.00034 0.00225 0.00191 -3.03690 D58 0.06589 0.00003 -0.00010 0.00093 0.00084 0.06673 D59 3.13866 0.00002 -0.00008 0.00079 0.00070 3.13936 D60 -0.05075 -0.00000 0.00013 -0.00028 -0.00015 -0.05090 D61 0.05234 -0.00000 0.00024 -0.00000 0.00023 0.05258 D62 -3.13707 -0.00002 0.00045 -0.00107 -0.00062 -3.13769 D63 -3.10998 -0.00000 0.00004 -0.00018 -0.00014 -3.11012 D64 0.08142 -0.00001 0.00000 -0.00019 -0.00019 0.08123 D65 0.08012 0.00002 -0.00018 0.00092 0.00074 0.08086 D66 -3.01166 0.00001 -0.00022 0.00091 0.00068 -3.01098 D67 -0.03548 -0.00002 0.00009 -0.00063 -0.00054 -0.03603 D68 3.05389 -0.00001 0.00013 -0.00062 -0.00049 3.05340 D69 3.06667 -0.00006 0.00030 -0.00164 -0.00135 3.06532 D70 -0.03725 -0.00001 0.00005 -0.00030 -0.00025 -0.03750 D71 0.07701 -0.00004 -0.00025 -0.00083 -0.00108 0.07593 D72 -3.12485 -0.00001 -0.00018 -0.00021 -0.00039 -3.12524 D73 -3.06675 -0.00004 -0.00035 -0.00080 -0.00114 -3.06789 D74 0.01458 -0.00002 -0.00028 -0.00018 -0.00045 0.01413 D75 0.00428 -0.00001 0.00016 -0.00100 -0.00085 0.00344 D76 3.13501 -0.00001 0.00011 -0.00064 -0.00053 3.13448 D77 -3.12875 -0.00000 0.00004 -0.00009 -0.00005 -3.12880 D78 0.00198 0.00000 -0.00001 0.00027 0.00026 0.00224 D79 -3.06202 -0.00001 -0.00020 -0.00090 -0.00110 -3.06312 D80 0.07927 -0.00001 -0.00018 -0.00095 -0.00114 0.07814 D81 0.09105 -0.00001 -0.00015 -0.00128 -0.00143 0.08961 D82 -3.05084 -0.00002 -0.00013 -0.00134 -0.00147 -3.05231 D83 -3.13891 -0.00000 0.00002 -0.00004 -0.00002 -3.13893 D84 0.00926 -0.00000 0.00002 -0.00016 -0.00013 0.00912 D85 0.00298 0.00000 -0.00000 0.00002 0.00002 0.00299 D86 -3.13204 -0.00000 0.00000 -0.00010 -0.00010 -3.13214 D87 3.13916 0.00000 -0.00002 0.00005 0.00003 3.13919 D88 -0.00104 0.00000 -0.00003 0.00009 0.00006 -0.00098 D89 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D90 3.14026 0.00000 -0.00001 0.00004 0.00003 3.14029 D91 -0.00104 -0.00000 0.00000 -0.00003 -0.00003 -0.00107 D92 -3.14058 -0.00000 0.00001 -0.00005 -0.00004 -3.14062 D93 3.13412 0.00000 -0.00000 0.00009 0.00008 3.13421 D94 -0.00541 0.00000 0.00000 0.00007 0.00007 -0.00534 D95 -0.00118 0.00000 -0.00000 0.00003 0.00003 -0.00115 D96 3.14111 0.00000 -0.00001 0.00006 0.00005 3.14116 D97 3.13837 0.00000 -0.00000 0.00004 0.00004 3.13841 D98 -0.00254 0.00000 -0.00001 0.00007 0.00007 -0.00247 D99 0.00142 -0.00000 -0.00000 -0.00001 -0.00001 0.00141 D100 -3.14110 0.00000 0.00000 0.00002 0.00003 -3.14107 D101 -3.14086 -0.00000 0.00000 -0.00004 -0.00004 -3.14090 D102 -0.00020 -0.00000 0.00001 -0.00001 0.00000 -0.00020 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14073 -0.00000 0.00002 -0.00004 -0.00003 3.14070 D105 -3.14011 -0.00000 -0.00000 -0.00004 -0.00004 -3.14015 D106 0.00007 -0.00000 0.00001 -0.00008 -0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000186 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.008094 0.000006 NO RMS Displacement 0.001778 0.000004 NO Predicted change in Energy=-1.578976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181350 5.355217 7.720514 2 9 0 -0.337202 7.441226 1.423070 3 9 0 2.935352 10.161183 4.815240 4 8 0 2.695124 5.929364 5.035358 5 1 0 1.748324 5.740265 4.979298 6 7 0 5.193544 6.064839 1.657443 7 7 0 4.922121 8.133079 2.535340 8 7 0 4.743945 7.185813 3.483981 9 7 0 1.865923 7.728169 8.746644 10 7 0 -0.076735 9.140917 15.961745 11 6 0 5.188368 7.410114 1.462381 12 6 0 4.905413 5.963087 2.942599 13 6 0 4.393745 7.543351 4.836178 14 6 0 2.887225 7.321111 5.128381 15 6 0 2.001812 8.106342 4.106252 16 6 0 1.188962 7.407831 3.207550 17 6 0 0.440849 8.126244 2.286233 18 6 0 0.430182 9.522327 2.269819 19 6 0 1.262354 10.213639 3.136174 20 6 0 2.037457 9.498812 4.010891 21 6 0 2.533630 7.844161 6.466160 22 6 0 2.183986 7.122999 7.590642 23 6 0 1.761400 5.503509 9.343218 24 6 0 1.635445 6.850672 9.728613 25 6 0 1.271346 7.319498 11.074735 26 6 0 1.114963 6.428210 12.145285 27 6 0 0.768373 6.892219 13.404669 28 6 0 0.573791 8.265075 13.609789 29 6 0 0.730298 9.165837 12.546195 30 6 0 1.076480 8.691402 11.291836 31 6 0 0.215681 8.747850 14.907187 32 1 0 5.393863 7.871766 0.505833 33 1 0 4.806098 5.053015 3.516059 34 1 0 1.160815 6.325349 3.169636 35 1 0 -0.272697 10.022543 1.603135 36 1 0 2.544637 8.922017 6.591697 37 1 0 1.614599 4.620823 9.951080 38 1 0 1.267704 5.363192 12.009379 39 1 0 0.649716 6.197996 14.229141 40 1 0 0.579572 10.227587 12.707962 41 1 0 1.198883 9.379926 10.463455 42 1 0 4.651252 8.590675 4.977736 43 1 0 4.967053 6.926751 5.532467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095938 0.000000 3 F 5.666255 5.441929 0.000000 4 O 2.793505 4.952712 4.244344 0.000000 5 H 2.801792 4.459759 4.580444 0.967125 0.000000 6 N 6.807181 5.704255 5.643682 4.203662 4.796834 7 N 6.489559 5.419989 3.641209 4.008238 4.665992 8 N 5.278844 5.489138 3.727745 2.860613 3.646825 9 N 2.604484 7.653158 4.745437 4.206770 4.261277 10 N 9.346034 14.640009 11.591298 11.721058 11.640851 11 C 7.240787 5.525797 4.887343 4.601636 5.195287 12 C 5.533399 5.654987 5.001193 3.044036 3.763643 13 C 4.242878 5.834517 2.996731 2.351582 3.204661 14 C 3.328987 4.913317 2.857689 1.408018 1.954071 15 C 4.545746 3.621164 2.365699 2.466405 2.534716 16 C 5.056175 2.348331 3.635312 2.792002 2.496549 17 C 6.343449 1.348949 4.093824 4.179202 3.828184 18 C 7.081064 2.374203 3.628110 5.068289 4.835573 19 C 6.742773 3.630368 2.370851 4.900484 4.862546 20 C 5.563397 4.070563 1.375474 3.771342 3.892054 21 C 2.809332 5.816940 2.873241 2.395772 2.693296 22 C 1.772548 6.670578 4.183058 2.866270 2.986783 23 C 1.682711 8.419479 6.601112 4.428413 4.370356 24 C 2.562588 8.556994 6.065516 4.898813 4.878702 25 C 3.992155 9.785545 7.072862 6.358749 6.314731 26 C 4.676226 10.867423 8.424873 7.300467 7.226741 27 C 6.055451 12.045016 9.442469 8.642038 8.560033 28 C 6.762771 12.248459 9.301414 9.136545 9.068603 29 C 6.317718 11.306535 8.100657 8.411181 8.368323 30 C 5.010509 10.047585 6.896518 7.027971 7.000622 31 C 8.186701 13.558553 10.547110 10.561463 10.486064 32 H 8.288841 5.819947 5.464128 5.618961 6.151841 33 H 4.965690 6.044641 5.592936 2.744534 3.458809 34 H 4.763731 2.557290 4.535484 2.447821 1.990570 35 H 8.076423 2.588393 4.541852 6.110829 5.815575 36 H 3.758759 6.100200 2.200907 3.376509 3.654790 37 H 2.415774 9.191907 7.669213 5.200397 5.098004 38 H 4.385109 10.907057 8.806669 7.141082 7.056573 39 H 6.739318 12.904072 10.466734 9.422394 9.326095 40 H 7.154041 11.659891 8.237061 9.045392 9.013006 41 H 4.968626 9.372656 5.960539 6.603738 6.604922 42 H 4.908303 6.232300 2.331783 3.303383 4.068394 43 H 3.875231 6.729558 3.886357 2.530526 3.474761 6 7 8 9 10 6 N 0.000000 7 N 2.263181 0.000000 8 N 2.189740 1.352397 0.000000 9 N 8.006029 6.934306 6.022689 0.000000 10 N 15.551565 14.362196 13.518727 7.604437 0.000000 11 C 1.359353 1.320911 2.081992 8.012508 15.522518 12 C 1.320984 2.207941 1.346932 6.785348 14.297502 13 C 3.595835 2.433273 1.441843 4.660020 12.096101 14 C 4.352555 3.394695 2.483901 3.781611 11.377985 15 C 4.511270 3.316126 2.958697 4.657758 12.080704 16 C 4.499238 3.861908 3.572620 5.589495 12.933486 17 C 5.218514 4.488196 4.564608 6.627685 13.722867 18 C 5.917673 4.709356 5.053913 6.872380 13.706614 19 C 5.903680 4.252485 4.627112 6.165973 12.939829 20 C 5.224153 3.516215 3.598982 5.058849 12.141697 21 C 5.776235 4.608656 3.769922 2.379053 9.932860 22 C 6.736468 5.837271 4.839629 1.343031 8.902708 23 C 8.435985 7.953112 6.786485 2.305632 7.772669 24 C 8.855585 8.011866 6.983590 1.336931 6.857749 25 C 10.278288 9.322626 8.348435 2.437323 5.386813 26 C 11.258850 10.476263 9.421341 3.715454 4.831593 27 C 12.580303 11.701952 10.691652 4.858048 3.508488 28 C 13.001605 11.898270 11.003953 5.060440 2.592678 29 C 12.169703 10.902073 10.107105 4.218189 3.509688 30 C 10.801415 9.580026 8.756694 2.833556 4.831151 31 C 14.406019 13.251081 12.386879 6.458742 1.162799 32 H 2.152050 2.099934 3.124466 8.965375 16.444556 33 H 2.151361 3.234511 2.133944 6.569634 13.980275 34 H 4.314800 4.221095 3.698382 5.793798 13.156633 35 H 6.748790 5.605820 6.062286 7.801767 14.386985 36 H 6.287053 4.767483 4.184407 2.555332 9.732282 37 H 9.147592 8.846968 7.628588 3.342070 7.708434 38 H 11.093562 10.525420 9.385554 4.073871 5.630268 39 H 13.368310 12.599325 11.541099 5.820513 3.491479 40 H 12.677980 11.257306 10.567697 4.857348 3.492663 41 H 10.222180 8.847155 8.129862 2.474001 5.649382 42 H 4.206932 2.499613 2.052690 4.765148 11.971010 43 H 3.976179 3.231101 2.076821 4.537644 11.794583 11 12 13 14 15 11 C 0.000000 12 C 2.089257 0.000000 13 C 3.468672 2.518864 0.000000 14 C 4.329288 3.270314 1.550604 0.000000 15 C 4.198682 3.791904 2.563414 1.563743 0.000000 16 C 4.363585 3.996185 3.597420 2.565387 1.398681 17 C 4.871398 5.004239 4.739976 3.835466 2.397806 18 C 5.268182 5.757475 5.119802 4.365065 2.801343 19 C 5.106360 5.601476 4.452646 3.869859 2.434861 20 C 4.559145 4.676299 3.171280 2.590998 1.396187 21 C 5.681007 4.645350 2.491457 1.479278 2.433256 22 C 6.831130 5.509616 3.556235 2.568370 3.625069 23 C 8.802661 7.145904 5.603891 4.726098 5.853062 24 C 9.014812 7.584885 5.658970 4.790658 5.772510 25 C 10.380204 9.009880 6.979905 6.161996 7.050706 26 C 11.475244 9.963598 8.088078 7.292128 8.260065 27 C 12.744521 11.288635 9.326646 8.553971 9.458119 28 C 13.022473 11.740998 9.596311 8.841795 9.611537 29 C 12.075093 10.950719 8.688939 7.942248 8.600692 30 C 10.731612 9.581972 7.348318 6.568460 7.268503 31 C 14.397221 13.149139 10.969606 10.237079 10.966403 32 H 1.081820 3.133603 4.456454 5.287192 4.952177 33 H 3.149545 1.080255 2.848599 3.380223 4.187499 34 H 4.506953 3.768925 3.835717 2.794408 2.180932 35 H 6.055397 6.714624 6.194727 5.450707 3.887263 36 H 5.965321 5.257799 2.898580 2.195806 2.671595 37 H 9.623408 7.858113 6.513604 5.671821 6.816215 38 H 11.436812 9.787712 8.122810 7.335151 8.397809 39 H 13.603631 12.064501 10.200759 9.438838 10.389553 40 H 12.475666 11.500485 9.149755 8.439367 8.972839 41 H 10.040692 9.054084 6.726544 5.962570 6.533049 42 H 3.746991 3.333257 1.087767 2.178596 2.830830 43 H 4.104658 2.764030 1.092564 2.155108 3.495451 16 17 18 19 20 16 C 0.000000 17 C 1.387305 0.000000 18 C 2.434374 1.396220 0.000000 19 C 2.807675 2.398851 1.385999 0.000000 20 C 2.395309 2.721681 2.369645 1.369997 0.000000 21 C 3.552050 4.683064 4.984978 4.280114 3.002066 22 C 4.503632 5.672899 6.094568 5.499432 4.298904 23 C 6.449849 7.643535 8.243543 7.807801 6.668760 24 C 6.560034 7.644813 8.013988 7.410061 6.314000 25 C 7.868113 8.864442 9.115183 8.449668 7.431973 26 C 8.991565 10.026897 10.371467 9.773192 8.743452 27 C 10.218805 11.191501 11.446253 10.803603 9.830969 28 C 10.455615 11.325187 11.410356 10.675563 9.787914 29 C 9.513740 10.316557 10.286936 9.483115 8.641235 30 C 8.186323 9.045679 9.083222 8.298589 7.388338 31 C 11.816279 12.638259 12.662895 11.908015 11.073034 32 H 5.019532 5.269434 5.520338 5.428851 5.118415 33 H 4.327125 5.478376 6.377813 6.271719 5.260735 34 H 1.083511 2.131191 3.400612 3.889759 3.398099 35 H 3.398134 2.138158 1.090286 2.177868 3.377632 36 H 3.947540 4.857592 4.848703 3.905532 2.692672 37 H 7.309157 8.509732 9.188544 8.823072 7.698014 38 H 9.036534 10.141879 10.623506 10.112400 9.037239 39 H 11.100899 12.099373 12.414699 11.813324 10.827458 40 H 9.928756 10.632371 10.463008 9.596120 8.848479 41 H 7.519137 8.307424 8.230847 7.374833 6.507912 42 H 4.064497 5.018703 5.100806 4.184494 2.931113 43 H 4.462136 5.697661 6.161581 5.501876 4.184880 21 22 23 24 25 21 C 0.000000 22 C 1.380864 0.000000 23 C 3.788463 2.423396 0.000000 24 C 3.526664 2.223955 1.406855 0.000000 25 C 4.807036 3.606996 2.556583 1.471193 0.000000 26 C 6.022458 4.729727 3.020684 2.507924 1.401759 27 C 7.222550 5.988332 4.405678 3.777158 2.421599 28 C 7.419540 6.334602 5.219223 4.265111 2.794136 29 C 6.478090 5.553727 4.973417 3.757399 2.422167 30 C 5.111580 4.169567 3.798538 2.478789 1.402579 31 C 8.800027 7.748948 6.623651 5.694966 4.224016 32 H 6.611142 7.813993 9.843922 10.011394 11.357898 33 H 4.653784 5.269017 6.590061 7.202808 8.646676 34 H 3.880526 4.607431 6.256935 6.597076 7.968133 35 H 6.022444 7.091748 9.190653 8.928895 9.970042 36 H 1.085198 2.089121 4.457636 3.867472 4.928181 37 H 4.835203 3.486653 1.081749 2.241016 2.943343 38 H 6.203632 4.843731 2.715114 2.747676 2.168111 39 H 8.156155 6.875993 5.058696 4.653214 3.405065 40 H 6.961261 6.196738 5.919048 4.625466 3.406312 41 H 4.485364 3.783807 4.074059 2.669776 2.150413 42 H 2.693885 3.881849 6.077768 5.890122 7.086117 43 H 2.763146 3.466997 5.179156 5.358456 6.673024 26 27 28 29 30 26 C 0.000000 27 C 1.386173 0.000000 28 C 2.410749 1.401667 0.000000 29 C 2.793438 2.430590 1.402533 0.000000 30 C 2.419070 2.792142 2.409846 1.385044 0.000000 31 C 3.717195 2.450795 1.429880 2.452311 3.716844 32 H 12.484778 13.738072 13.967872 12.976662 11.646864 33 H 9.485736 10.838381 11.406715 10.727106 9.360054 34 H 8.976355 10.258228 10.635033 9.806812 8.460227 35 H 11.224160 12.253936 12.164086 11.022273 9.872342 36 H 6.253430 7.327467 7.319113 6.229552 4.929500 37 H 2.886316 4.219314 5.267827 5.307895 4.319353 38 H 1.084464 2.129339 3.385816 3.877767 3.410046 39 H 2.147535 1.084334 2.159207 3.412752 3.876463 40 H 3.877952 3.412583 2.159810 1.084527 2.147602 41 H 3.398268 3.876179 3.396034 2.145509 1.084095 42 H 8.279816 9.432640 9.552175 8.543199 7.256514 43 H 7.669193 8.921977 9.291663 8.494468 7.170836 31 32 33 34 35 31 C 0.000000 32 H 15.329061 0.000000 33 H 12.825035 4.165607 0.000000 34 H 12.022142 5.235069 3.876458 0.000000 35 H 13.373899 6.159531 7.358644 4.263581 0.000000 36 H 8.637230 6.801386 5.435341 4.513109 5.833891 37 H 6.599418 10.680082 7.195968 7.007089 10.120704 38 H 4.578204 12.475965 9.206136 8.892594 11.505316 39 H 2.673927 14.616348 11.548014 11.072041 13.224751 40 H 2.675562 13.327387 11.363573 10.322062 11.139371 41 H 4.594884 10.909933 8.944298 7.907698 9.004653 42 H 10.876258 4.589795 3.830863 4.536968 6.138685 43 H 10.666646 5.132472 2.757298 4.520188 7.244209 36 37 38 39 40 36 H 0.000000 37 H 5.536307 0.000000 38 H 6.606593 2.215411 0.000000 39 H 8.327158 4.660502 2.450745 0.000000 40 H 6.555508 6.333046 4.962245 4.307726 0.000000 41 H 4.124469 4.804623 4.304505 4.960509 2.477879 42 H 2.674413 7.050896 8.444468 10.359812 8.889007 43 H 3.312274 6.006696 7.621043 9.736665 9.035111 41 42 43 41 H 0.000000 42 H 6.529539 0.000000 43 H 6.673217 1.782161 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151006 0.0583499 0.0551575 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5235379675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.001351 0.000546 -0.000505 Rot= 1.000000 -0.000007 0.000004 0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3346 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3212 994. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801478 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 0.000063269 0.000021998 0.000067529 2 9 0.000001373 -0.000018815 -0.000029092 3 9 -0.000009811 -0.000005249 -0.000016508 4 8 -0.000031108 0.000000874 0.000025993 5 1 0.000010716 0.000015132 -0.000035163 6 7 -0.000135875 0.000071531 -0.000066149 7 7 -0.000143846 -0.000129533 -0.000092199 8 7 0.000054605 -0.000041146 0.000083965 9 7 0.000034328 0.000010660 0.000006420 10 7 0.000037417 0.000002145 0.000021378 11 6 0.000225326 0.000103781 -0.000118583 12 6 0.000000640 0.000013498 0.000131118 13 6 -0.000027409 -0.000036971 0.000033679 14 6 -0.000062806 0.000075057 -0.000000894 15 6 0.000053785 -0.000082664 0.000035652 16 6 0.000029236 0.000036037 0.000017023 17 6 -0.000032509 0.000046266 0.000002673 18 6 0.000002920 -0.000049076 0.000004946 19 6 -0.000007835 0.000049940 0.000031957 20 6 0.000043090 0.000002467 -0.000039196 21 6 -0.000008906 -0.000052216 -0.000007276 22 6 -0.000052588 -0.000026778 -0.000022143 23 6 -0.000047883 -0.000003178 -0.000088277 24 6 0.000016918 0.000014286 0.000065367 25 6 0.000004148 0.000024537 -0.000008104 26 6 0.000002244 -0.000008938 -0.000045722 27 6 -0.000003687 0.000031810 0.000035554 28 6 0.000039195 -0.000025042 -0.000003638 29 6 -0.000005747 0.000016664 0.000030161 30 6 0.000020359 -0.000051605 -0.000027954 31 6 -0.000068450 0.000003242 -0.000019781 32 1 0.000001903 0.000001032 -0.000024519 33 1 -0.000002253 0.000006346 0.000021917 34 1 -0.000012520 -0.000010295 0.000022368 35 1 -0.000009924 -0.000004693 -0.000004308 36 1 -0.000002868 -0.000002677 0.000010549 37 1 -0.000000706 -0.000011250 -0.000005381 38 1 -0.000005188 0.000000504 0.000000478 39 1 0.000003049 0.000002243 -0.000002343 40 1 0.000006029 -0.000006565 0.000000910 41 1 0.000001427 0.000005079 -0.000002792 42 1 0.000014518 0.000004016 -0.000006381 43 1 0.000005422 0.000007547 0.000016767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225326 RMS 0.000046329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145837 RMS 0.000029042 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -9.27D-07 DEPred=-1.58D-06 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 8.93D-03 DXNew= 2.3553D-01 2.6801D-02 Trust test= 5.87D-01 RLast= 8.93D-03 DXMaxT set to 1.40D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00749 0.00989 0.01144 0.01179 Eigenvalues --- 0.01268 0.01449 0.01556 0.01675 0.01707 Eigenvalues --- 0.01778 0.01785 0.01840 0.01984 0.02033 Eigenvalues --- 0.02065 0.02067 0.02075 0.02129 0.02136 Eigenvalues --- 0.02139 0.02171 0.02172 0.02194 0.02202 Eigenvalues --- 0.02206 0.02206 0.02263 0.02293 0.02316 Eigenvalues --- 0.02364 0.02455 0.02499 0.02513 0.03250 Eigenvalues --- 0.04263 0.04492 0.05470 0.06747 0.07438 Eigenvalues --- 0.07782 0.08470 0.09385 0.11555 0.12904 Eigenvalues --- 0.15839 0.15921 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16050 Eigenvalues --- 0.16219 0.17648 0.20150 0.22036 0.22062 Eigenvalues --- 0.22764 0.22946 0.23290 0.23564 0.23656 Eigenvalues --- 0.23803 0.23984 0.24557 0.24855 0.24942 Eigenvalues --- 0.24998 0.25047 0.25147 0.25613 0.25842 Eigenvalues --- 0.27295 0.27848 0.29659 0.32337 0.33798 Eigenvalues --- 0.34311 0.34517 0.34941 0.35072 0.35268 Eigenvalues --- 0.35346 0.35365 0.35438 0.35517 0.35579 Eigenvalues --- 0.35751 0.35794 0.35857 0.35972 0.37436 Eigenvalues --- 0.39850 0.40861 0.41247 0.41605 0.42352 Eigenvalues --- 0.43345 0.43509 0.44254 0.45351 0.45544 Eigenvalues --- 0.46421 0.46589 0.46663 0.46728 0.48128 Eigenvalues --- 0.48741 0.49178 0.51241 0.51846 0.52425 Eigenvalues --- 0.53171 0.53742 0.54176 0.55604 0.56765 Eigenvalues --- 0.59863 0.66109 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.33014299D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92526 0.13137 -0.02032 -0.01238 -0.03192 RFO-DIIS coefs: 0.00799 Iteration 1 RMS(Cart)= 0.00145929 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34963 -0.00002 0.00006 -0.00008 -0.00001 3.34962 R2 3.17986 -0.00005 0.00004 -0.00018 -0.00014 3.17972 R3 2.54914 0.00003 -0.00004 0.00005 0.00001 2.54915 R4 2.59927 -0.00002 0.00003 -0.00004 -0.00000 2.59926 R5 1.82760 -0.00001 0.00002 -0.00010 -0.00008 1.82752 R6 2.66077 -0.00001 0.00005 0.00012 0.00017 2.66094 R7 2.56881 -0.00000 -0.00000 0.00004 0.00004 2.56884 R8 2.49630 0.00015 -0.00002 0.00009 0.00007 2.49637 R9 2.55566 0.00009 0.00002 0.00004 0.00005 2.55571 R10 2.49616 0.00000 -0.00000 -0.00001 -0.00001 2.49615 R11 2.54533 -0.00008 0.00002 -0.00007 -0.00006 2.54528 R12 2.72469 0.00005 -0.00004 0.00009 0.00005 2.72474 R13 2.53796 0.00001 -0.00002 0.00002 0.00000 2.53796 R14 2.52643 0.00001 -0.00003 0.00007 0.00003 2.52647 R15 2.19737 0.00001 -0.00000 0.00002 0.00002 2.19739 R16 2.04434 0.00002 0.00000 0.00001 0.00001 2.04435 R17 2.04139 0.00001 0.00001 -0.00002 -0.00001 2.04137 R18 2.93022 0.00001 0.00000 0.00002 0.00002 2.93024 R19 2.05558 0.00001 -0.00001 0.00001 -0.00001 2.05558 R20 2.06465 0.00001 0.00000 -0.00002 -0.00002 2.06463 R21 2.95505 -0.00007 -0.00001 -0.00029 -0.00030 2.95474 R22 2.79543 -0.00002 0.00006 -0.00008 -0.00002 2.79541 R23 2.64312 -0.00003 -0.00000 -0.00007 -0.00007 2.64305 R24 2.63841 0.00002 0.00007 -0.00000 0.00006 2.63847 R25 2.62163 0.00001 0.00000 0.00001 0.00002 2.62164 R26 2.04754 0.00001 0.00001 -0.00001 0.00001 2.04755 R27 2.63847 -0.00003 0.00002 -0.00001 0.00001 2.63848 R28 2.61916 0.00004 -0.00004 0.00010 0.00005 2.61921 R29 2.06034 0.00001 -0.00000 0.00000 -0.00000 2.06034 R30 2.58892 0.00002 -0.00004 -0.00001 -0.00005 2.58887 R31 2.60945 -0.00001 -0.00004 -0.00002 -0.00006 2.60939 R32 2.05073 -0.00000 -0.00001 0.00002 0.00001 2.05073 R33 2.65857 0.00002 -0.00001 0.00003 0.00002 2.65859 R34 2.04421 0.00001 -0.00000 0.00001 0.00000 2.04421 R35 2.78015 -0.00003 0.00000 -0.00001 -0.00000 2.78015 R36 2.64894 -0.00001 -0.00000 0.00000 0.00000 2.64894 R37 2.65049 -0.00003 0.00003 -0.00005 -0.00002 2.65047 R38 2.61949 0.00003 -0.00002 0.00007 0.00005 2.61953 R39 2.04934 -0.00000 0.00001 -0.00004 -0.00003 2.04931 R40 2.64877 -0.00002 0.00002 -0.00003 -0.00002 2.64875 R41 2.04909 -0.00000 0.00001 -0.00003 -0.00002 2.04907 R42 2.65040 -0.00000 0.00000 0.00001 0.00002 2.65042 R43 2.70208 0.00001 -0.00000 -0.00002 -0.00003 2.70206 R44 2.61735 0.00003 -0.00002 0.00004 0.00002 2.61737 R45 2.04946 -0.00001 0.00001 -0.00003 -0.00002 2.04944 R46 2.04864 0.00001 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55393 0.00001 -0.00005 0.00006 0.00001 1.55394 A2 1.90780 -0.00002 -0.00003 -0.00000 -0.00004 1.90777 A3 1.78749 0.00008 0.00005 0.00002 0.00007 1.78756 A4 1.78541 0.00013 0.00004 0.00011 0.00015 1.78556 A5 1.91571 -0.00006 -0.00002 -0.00007 -0.00009 1.91562 A6 2.11315 0.00007 -0.00001 0.00009 0.00008 2.11323 A7 2.25386 -0.00000 0.00003 -0.00004 -0.00000 2.25385 A8 1.95766 -0.00001 -0.00004 0.00007 0.00003 1.95769 A9 2.01071 -0.00014 -0.00005 -0.00010 -0.00015 2.01056 A10 2.15133 0.00006 0.00003 0.00002 0.00005 2.15138 A11 2.12111 0.00008 0.00002 0.00009 0.00011 2.12122 A12 1.92544 -0.00001 -0.00001 0.00004 0.00002 1.92546 A13 2.21605 0.00003 -0.00000 0.00010 0.00010 2.21615 A14 2.14169 -0.00002 0.00002 -0.00014 -0.00012 2.14157 A15 1.95753 0.00000 -0.00003 0.00005 0.00002 1.95755 A16 1.87895 -0.00002 0.00007 -0.00015 -0.00007 1.87888 A17 1.90739 0.00001 -0.00004 0.00013 0.00009 1.90749 A18 1.92141 0.00001 0.00000 0.00009 0.00009 1.92150 A19 1.88477 -0.00000 -0.00003 0.00001 -0.00002 1.88474 A20 1.91370 -0.00001 0.00003 -0.00014 -0.00011 1.91359 A21 1.83566 0.00003 -0.00009 0.00008 -0.00001 1.83564 A22 1.95618 -0.00004 -0.00008 0.00014 0.00006 1.95624 A23 1.95696 -0.00002 -0.00011 -0.00027 -0.00038 1.95657 A24 1.93368 -0.00002 0.00016 -0.00005 0.00011 1.93379 A25 1.93048 -0.00001 0.00008 -0.00008 0.00001 1.93049 A26 1.85274 0.00005 0.00005 0.00017 0.00022 1.85296 A27 2.09240 -0.00005 -0.00005 0.00020 0.00015 2.09255 A28 2.13058 0.00006 0.00007 -0.00010 -0.00003 2.13054 A29 2.05899 -0.00001 -0.00001 -0.00009 -0.00010 2.05888 A30 2.07315 0.00003 -0.00001 0.00010 0.00010 2.07324 A31 2.13710 -0.00002 0.00001 -0.00004 -0.00003 2.13707 A32 2.07158 -0.00000 -0.00001 -0.00005 -0.00006 2.07152 A33 2.06350 -0.00000 0.00000 -0.00004 -0.00004 2.06346 A34 2.08959 0.00002 -0.00002 0.00013 0.00011 2.08970 A35 2.12907 -0.00001 0.00003 -0.00011 -0.00008 2.12899 A36 2.07922 0.00001 -0.00003 0.00008 0.00004 2.07926 A37 2.06106 -0.00002 0.00003 -0.00014 -0.00010 2.06096 A38 2.14177 0.00000 -0.00000 0.00006 0.00006 2.14183 A39 2.06979 -0.00002 0.00005 -0.00013 -0.00008 2.06971 A40 2.04542 0.00001 0.00007 -0.00017 -0.00010 2.04532 A41 2.08453 -0.00001 -0.00006 0.00008 0.00002 2.08455 A42 2.15262 0.00000 -0.00001 0.00010 0.00009 2.15271 A43 2.22977 -0.00001 -0.00010 -0.00002 -0.00012 2.22965 A44 2.04135 0.00002 0.00006 -0.00001 0.00004 2.04140 A45 2.01206 -0.00000 0.00004 0.00003 0.00008 2.01214 A46 1.96706 0.00001 0.00005 -0.00007 -0.00001 1.96704 A47 2.19062 -0.00001 -0.00006 -0.00001 -0.00007 2.19055 A48 2.12418 0.00000 0.00000 0.00007 0.00007 2.12425 A49 1.95078 0.00001 0.00001 0.00007 0.00007 1.95085 A50 2.09884 -0.00002 0.00002 -0.00008 -0.00007 2.09877 A51 2.23353 0.00000 -0.00003 0.00003 0.00000 2.23353 A52 1.99529 -0.00002 0.00004 -0.00012 -0.00008 1.99521 A53 2.10083 -0.00001 -0.00002 0.00005 0.00003 2.10085 A54 2.18702 0.00002 -0.00002 0.00007 0.00005 2.18707 A55 2.12208 0.00000 -0.00000 0.00001 0.00001 2.12209 A56 2.08026 -0.00001 0.00000 -0.00002 -0.00002 2.08025 A57 2.08084 0.00000 -0.00000 0.00001 0.00000 2.08085 A58 2.10472 -0.00000 -0.00000 -0.00000 -0.00000 2.10472 A59 2.10948 0.00000 -0.00000 0.00004 0.00004 2.10952 A60 2.06896 -0.00000 0.00000 -0.00003 -0.00003 2.06893 A61 2.08924 0.00000 0.00001 -0.00002 -0.00002 2.08922 A62 2.09885 -0.00000 -0.00000 -0.00001 -0.00001 2.09884 A63 2.09510 -0.00000 -0.00001 0.00003 0.00002 2.09512 A64 2.09737 -0.00000 -0.00001 0.00003 0.00002 2.09739 A65 2.09237 0.00000 0.00001 -0.00002 -0.00002 2.09235 A66 2.09345 -0.00000 0.00000 -0.00001 -0.00001 2.09344 A67 2.08827 -0.00000 0.00000 -0.00003 -0.00002 2.08824 A68 2.09454 0.00000 -0.00001 0.00003 0.00003 2.09457 A69 2.10037 0.00000 0.00000 -0.00001 -0.00000 2.10037 A70 2.10593 0.00000 -0.00000 0.00002 0.00002 2.10595 A71 2.07975 0.00000 -0.00001 0.00002 0.00001 2.07976 A72 2.09751 -0.00000 0.00001 -0.00004 -0.00003 2.09748 A73 3.14214 -0.00001 -0.00030 0.00018 -0.00012 3.14202 A74 3.14028 0.00007 0.00013 0.00183 0.00196 3.14225 D1 -0.00797 0.00005 0.00032 0.00102 0.00134 -0.00663 D2 3.07868 0.00003 0.00020 0.00088 0.00107 3.07976 D3 0.00251 -0.00004 -0.00032 -0.00105 -0.00137 0.00114 D4 3.13556 -0.00001 -0.00012 -0.00022 -0.00035 3.13522 D5 -2.88793 0.00003 0.00014 0.00131 0.00144 -2.88649 D6 -0.78551 0.00001 0.00023 0.00137 0.00160 -0.78391 D7 1.29628 0.00003 0.00015 0.00150 0.00165 1.29793 D8 0.00328 -0.00009 -0.00018 -0.00130 -0.00148 0.00180 D9 3.13596 0.00000 -0.00002 0.00011 0.00009 3.13605 D10 -0.00498 0.00005 0.00010 0.00070 0.00080 -0.00418 D11 3.13872 0.00003 0.00003 0.00050 0.00054 3.13925 D12 -0.00294 -0.00005 -0.00010 -0.00079 -0.00089 -0.00383 D13 -3.11424 -0.00004 -0.00007 -0.00047 -0.00054 -3.11478 D14 -0.00025 0.00009 0.00018 0.00132 0.00149 0.00124 D15 -3.13310 -0.00000 0.00002 -0.00007 -0.00005 -3.13314 D16 0.00527 0.00000 0.00000 0.00005 0.00005 0.00532 D17 -3.13832 0.00002 0.00006 0.00023 0.00030 -3.13802 D18 3.11342 -0.00001 -0.00003 -0.00031 -0.00034 3.11308 D19 -0.03017 0.00001 0.00003 -0.00012 -0.00009 -0.03026 D20 1.78150 -0.00001 0.00005 -0.00030 -0.00025 1.78124 D21 -0.33477 -0.00001 0.00002 -0.00035 -0.00033 -0.33509 D22 -2.41215 -0.00000 -0.00004 -0.00017 -0.00021 -2.41236 D23 -1.32335 0.00001 0.00009 0.00009 0.00017 -1.32317 D24 2.84358 0.00000 0.00005 0.00004 0.00010 2.84367 D25 0.76619 0.00001 -0.00001 0.00022 0.00022 0.76641 D26 0.01141 -0.00003 -0.00023 -0.00068 -0.00091 0.01049 D27 -3.07763 -0.00002 -0.00011 -0.00054 -0.00066 -3.07828 D28 -0.00963 0.00000 -0.00001 -0.00014 -0.00015 -0.00978 D29 -3.14125 0.00001 0.00008 0.00012 0.00020 -3.14105 D30 1.14075 0.00000 -0.00002 0.00001 -0.00001 1.14074 D31 -0.97644 0.00004 0.00004 -0.00017 -0.00013 -0.97657 D32 -3.02606 -0.00001 -0.00017 -0.00030 -0.00047 -3.02653 D33 -3.05077 -0.00001 0.00005 -0.00008 -0.00003 -3.05080 D34 1.11523 0.00003 0.00012 -0.00027 -0.00015 1.11508 D35 -0.93439 -0.00002 -0.00009 -0.00039 -0.00049 -0.93488 D36 -0.96196 -0.00001 0.00007 -0.00019 -0.00012 -0.96208 D37 -3.07915 0.00002 0.00014 -0.00038 -0.00024 -3.07939 D38 1.15442 -0.00003 -0.00007 -0.00051 -0.00058 1.15384 D39 -0.04324 0.00001 -0.00071 0.00118 0.00046 -0.04277 D40 -3.13062 0.00001 -0.00079 0.00103 0.00023 -3.13039 D41 2.00128 0.00002 -0.00077 0.00133 0.00055 2.00184 D42 -1.08611 0.00001 -0.00085 0.00118 0.00033 -1.08578 D43 -2.18525 0.00003 -0.00055 0.00131 0.00075 -2.18449 D44 1.01055 0.00003 -0.00063 0.00116 0.00053 1.01108 D45 0.11487 0.00002 -0.00005 -0.00002 -0.00007 0.11480 D46 -3.02446 0.00001 -0.00012 -0.00004 -0.00016 -3.02462 D47 -1.92806 0.00000 0.00007 0.00011 0.00018 -1.92788 D48 1.21579 -0.00000 0.00001 0.00008 0.00009 1.21588 D49 2.25639 -0.00001 -0.00019 0.00011 -0.00008 2.25631 D50 -0.88294 -0.00001 -0.00026 0.00009 -0.00017 -0.88312 D51 -3.11098 -0.00001 0.00000 -0.00033 -0.00033 -3.11131 D52 -0.02636 0.00000 -0.00015 0.00009 -0.00006 -0.02642 D53 -0.02140 -0.00001 0.00008 -0.00019 -0.00011 -0.02150 D54 3.06323 0.00001 -0.00007 0.00023 0.00016 3.06339 D55 0.05148 0.00000 -0.00012 0.00037 0.00025 0.05173 D56 -3.12808 0.00002 -0.00010 0.00077 0.00067 -3.12741 D57 -3.03690 0.00000 -0.00020 0.00022 0.00002 -3.03688 D58 0.06673 0.00002 -0.00018 0.00061 0.00044 0.06717 D59 3.13936 -0.00001 -0.00009 -0.00001 -0.00010 3.13926 D60 -0.05090 -0.00000 0.00007 -0.00028 -0.00020 -0.05111 D61 0.05258 -0.00002 0.00005 -0.00041 -0.00036 0.05221 D62 -3.13769 -0.00001 0.00022 -0.00068 -0.00046 -3.13815 D63 -3.11012 0.00001 0.00003 0.00008 0.00011 -3.11001 D64 0.08123 0.00001 0.00004 0.00008 0.00013 0.08135 D65 0.08086 0.00001 -0.00014 0.00035 0.00022 0.08108 D66 -3.01098 0.00000 -0.00013 0.00036 0.00023 -3.01075 D67 -0.03603 0.00000 0.00004 0.00005 0.00009 -0.03593 D68 3.05340 0.00001 0.00003 0.00003 0.00007 3.05347 D69 3.06532 -0.00000 0.00014 -0.00014 -0.00000 3.06532 D70 -0.03750 -0.00002 0.00012 -0.00054 -0.00043 -0.03793 D71 0.07593 0.00001 0.00000 -0.00021 -0.00021 0.07572 D72 -3.12524 -0.00001 -0.00013 -0.00037 -0.00050 -3.12574 D73 -3.06789 0.00001 0.00007 -0.00019 -0.00012 -3.06801 D74 0.01413 -0.00001 -0.00006 -0.00035 -0.00041 0.01371 D75 0.00344 0.00003 0.00026 0.00093 0.00119 0.00463 D76 3.13448 0.00003 0.00017 0.00066 0.00083 3.13531 D77 -3.12880 0.00000 0.00005 0.00002 0.00007 -3.12873 D78 0.00224 -0.00001 -0.00005 -0.00025 -0.00029 0.00195 D79 -3.06312 -0.00002 -0.00010 -0.00120 -0.00130 -3.06442 D80 0.07814 -0.00002 -0.00008 -0.00122 -0.00130 0.07684 D81 0.08961 -0.00001 -0.00000 -0.00092 -0.00092 0.08870 D82 -3.05231 -0.00001 0.00003 -0.00094 -0.00091 -3.05323 D83 -3.13893 -0.00000 0.00002 -0.00005 -0.00003 -3.13897 D84 0.00912 -0.00000 0.00002 -0.00012 -0.00011 0.00902 D85 0.00299 -0.00000 -0.00001 -0.00003 -0.00004 0.00296 D86 -3.13214 -0.00000 -0.00001 -0.00010 -0.00011 -3.13225 D87 3.13919 0.00000 -0.00002 0.00003 0.00001 3.13920 D88 -0.00098 0.00000 -0.00003 0.00004 0.00002 -0.00096 D89 -0.00273 0.00000 0.00001 0.00001 0.00002 -0.00271 D90 3.14029 0.00000 0.00000 0.00002 0.00002 3.14031 D91 -0.00107 0.00000 0.00000 0.00005 0.00005 -0.00102 D92 -3.14062 -0.00000 0.00000 -0.00002 -0.00002 -3.14064 D93 3.13421 0.00000 0.00000 0.00012 0.00012 3.13433 D94 -0.00534 0.00000 0.00000 0.00005 0.00005 -0.00529 D95 -0.00115 -0.00000 -0.00000 -0.00005 -0.00005 -0.00119 D96 3.14116 -0.00000 -0.00001 -0.00009 -0.00010 3.14106 D97 3.13841 0.00000 0.00000 0.00002 0.00002 3.13843 D98 -0.00247 -0.00000 -0.00001 -0.00002 -0.00003 -0.00250 D99 0.00141 0.00000 0.00000 0.00003 0.00003 0.00144 D100 -3.14107 0.00000 -0.00000 0.00004 0.00003 -3.14104 D101 -3.14090 0.00000 0.00002 0.00007 0.00008 -3.14082 D102 -0.00020 0.00000 0.00001 0.00008 0.00009 -0.00011 D103 0.00055 -0.00000 -0.00001 -0.00001 -0.00001 0.00054 D104 3.14070 -0.00000 0.00000 -0.00002 -0.00002 3.14068 D105 -3.14015 -0.00000 -0.00000 -0.00002 -0.00002 -3.14017 D106 0.00000 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000146 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.007065 0.000006 NO RMS Displacement 0.001459 0.000004 NO Predicted change in Energy=-6.619420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182104 5.355920 7.720208 2 9 0 -0.338216 7.439561 1.424060 3 9 0 2.935417 10.161580 4.813487 4 8 0 2.695700 5.929963 5.036044 5 1 0 1.749064 5.740649 4.978667 6 7 0 5.194045 6.064483 1.658205 7 7 0 4.922092 8.133046 2.534931 8 7 0 4.744350 7.186309 3.484222 9 7 0 1.866458 7.728657 8.746725 10 7 0 -0.075042 9.140106 15.962411 11 6 0 5.189510 7.409693 1.462533 12 6 0 4.906103 5.963365 2.943491 13 6 0 4.393846 7.544468 4.836206 14 6 0 2.887351 7.321910 5.128356 15 6 0 2.001763 8.106323 4.105996 16 6 0 1.188626 7.407361 3.207964 17 6 0 0.439988 8.125192 2.286605 18 6 0 0.428960 9.521272 2.269732 19 6 0 1.261425 10.213150 3.135400 20 6 0 2.037230 9.498775 4.009826 21 6 0 2.533564 7.844988 6.466061 22 6 0 2.184239 7.123710 7.590528 23 6 0 1.760569 5.503875 9.342455 24 6 0 1.635476 6.850964 9.728426 25 6 0 1.271340 7.319517 11.074631 26 6 0 1.112932 6.427817 12.144541 27 6 0 0.766379 6.891613 13.404039 28 6 0 0.573830 8.264642 13.609861 29 6 0 0.732366 9.165820 12.546910 30 6 0 1.078511 8.691582 11.292457 31 6 0 0.215651 8.747174 14.907316 32 1 0 5.394971 7.870858 0.505738 33 1 0 4.806881 5.053642 3.517510 34 1 0 1.160414 6.324854 3.170710 35 1 0 -0.274455 10.020992 1.603241 36 1 0 2.544221 8.922860 6.591530 37 1 0 1.613201 4.621023 9.949941 38 1 0 1.263965 5.362643 12.008082 39 1 0 0.646135 6.197072 14.227998 40 1 0 0.583243 10.227700 12.709222 41 1 0 1.202457 9.380426 10.464574 42 1 0 4.651096 8.591931 4.977183 43 1 0 4.967244 6.928511 5.532975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094720 0.000000 3 F 5.666646 5.441900 0.000000 4 O 2.792497 4.952773 4.244240 0.000000 5 H 2.802068 4.458506 4.580322 0.967084 0.000000 6 N 6.806007 5.705399 5.642996 4.203525 4.795647 7 N 6.488996 5.420867 3.640555 4.008237 4.665139 8 N 5.278163 5.490071 3.727119 2.860686 3.646236 9 N 2.604467 7.652815 4.746804 4.206197 4.261950 10 N 9.346052 14.639835 11.593308 11.720389 11.641576 11 C 7.240232 5.527940 4.886993 4.602029 5.194764 12 C 5.532285 5.656033 5.000549 3.043973 3.762770 13 C 4.242525 5.834909 2.996132 2.351651 3.204518 14 C 3.328691 4.913241 2.857477 1.408108 1.954096 15 C 4.545302 3.621168 2.365657 2.466390 2.534132 16 C 5.055270 2.348317 3.635203 2.792106 2.495479 17 C 6.342545 1.348954 4.093796 4.179316 3.827130 18 C 7.080350 2.374288 3.628086 5.068342 4.834679 19 C 6.742463 3.630473 2.370840 4.900539 4.861964 20 C 5.563377 4.070539 1.375471 3.771356 3.891684 21 C 2.809247 5.816637 2.873862 2.395529 2.693701 22 C 1.772541 6.669922 4.183883 2.865660 2.987315 23 C 1.682637 8.417408 6.601972 4.427324 4.370221 24 C 2.562597 8.555957 6.066849 4.898037 4.879130 25 C 3.992162 9.784610 7.074490 6.358002 6.315205 26 C 4.676196 10.865457 8.426553 7.299571 7.226797 27 C 6.055458 12.043267 9.444311 8.641203 8.560215 28 C 6.762783 12.247708 9.303316 9.135831 9.069136 29 C 6.317763 11.306808 8.102518 8.410621 8.369215 30 C 5.010541 10.047882 6.898264 7.027413 7.001542 31 C 8.186701 13.557832 10.549079 10.560745 10.486592 32 H 8.288305 5.822264 5.463836 5.619325 6.151221 33 H 4.964222 6.045425 5.592223 2.744262 3.457919 34 H 4.762417 2.557196 4.535395 2.447961 1.989099 35 H 8.075572 2.588427 4.541885 6.110848 5.814591 36 H 3.758737 6.100112 2.202022 3.376376 3.655143 37 H 2.415665 9.189278 7.670019 5.199184 5.097606 38 H 4.385076 10.904224 8.808277 7.140100 7.056266 39 H 6.739293 12.901688 10.468580 9.421469 9.326033 40 H 7.154080 11.660947 8.238916 9.044925 9.014113 41 H 4.968693 9.373982 5.962227 6.603364 6.606204 42 H 4.908348 6.232646 2.331125 3.303500 4.068366 43 H 3.874794 6.729952 3.885706 2.530603 3.474903 6 7 8 9 10 6 N 0.000000 7 N 2.263086 0.000000 8 N 2.189762 1.352426 0.000000 9 N 8.005587 6.934466 6.022486 0.000000 10 N 15.550982 14.362547 13.518471 7.604455 0.000000 11 C 1.359374 1.320904 2.082136 8.012731 15.522767 12 C 1.321021 2.207871 1.346902 6.784778 14.296704 13 C 3.595881 2.433379 1.441871 4.659805 12.095845 14 C 4.352460 3.394697 2.483951 3.781568 11.377976 15 C 4.511259 3.316215 2.958853 4.658036 12.081242 16 C 4.499829 3.862430 3.573284 5.589326 12.933491 17 C 5.219431 4.488984 4.565448 6.627609 13.723082 18 C 5.918563 4.710174 5.054663 6.872503 13.707252 19 C 5.904155 4.252985 4.627548 6.166502 12.941012 20 C 5.223980 3.516101 3.598924 5.059712 12.143089 21 C 5.776143 4.608886 3.769986 2.379074 9.932916 22 C 6.735974 5.837265 4.839405 1.343033 8.902732 23 C 8.435089 7.952997 6.786194 2.305594 7.772739 24 C 8.854967 8.011989 6.983384 1.336950 6.857741 25 C 10.277733 9.322891 8.348285 2.437357 5.386806 26 C 11.258363 10.476741 9.421445 3.715527 4.831556 27 C 12.579864 11.702505 10.691767 4.858126 3.508415 28 C 13.001122 11.898689 11.003846 5.060461 2.592675 29 C 12.169172 10.902300 10.106769 4.218176 3.509732 30 C 10.800837 9.580154 8.756298 2.833520 4.831183 31 C 14.405561 13.251553 12.386787 6.458748 1.162808 32 H 2.152101 2.099995 3.124625 8.965740 16.445084 33 H 2.151443 3.234418 2.133843 6.568598 13.978839 34 H 4.315743 4.221847 3.699323 5.793194 13.155972 35 H 6.749924 5.606825 6.063160 7.801773 14.387546 36 H 6.287255 4.768026 4.184679 2.555455 9.732479 37 H 9.146524 8.846776 7.628258 3.342044 7.708571 38 H 11.093154 10.526045 9.385896 4.073999 5.630176 39 H 13.367901 12.599986 11.541347 5.820593 3.491380 40 H 12.677415 11.257415 10.567190 4.857287 3.492770 41 H 10.221565 8.847084 8.129236 2.473913 5.649422 42 H 4.206947 2.499722 2.052657 4.765385 11.971304 43 H 3.976409 3.231287 2.076905 4.536881 11.793597 11 12 13 14 15 11 C 0.000000 12 C 2.089359 0.000000 13 C 3.468848 2.518861 0.000000 14 C 4.329654 3.270266 1.550617 0.000000 15 C 4.199395 3.791949 2.563386 1.563582 0.000000 16 C 4.365044 3.996837 3.597695 2.565322 1.398643 17 C 4.873293 5.005115 4.740327 3.835413 2.397849 18 C 5.270026 5.758252 5.120045 4.364929 2.801367 19 C 5.107612 5.601891 4.452715 3.869726 2.434929 20 C 4.559587 4.676177 3.171098 2.590860 1.396219 21 C 5.681445 4.645206 2.491464 1.479266 2.433313 22 C 6.831234 5.509073 3.556078 2.568256 3.625022 23 C 8.802439 7.145085 5.603967 4.725835 5.852471 24 C 9.014894 7.584206 5.658920 4.790577 5.772505 25 C 10.380396 9.009222 6.979871 6.161954 7.050848 26 C 11.475533 9.963090 8.088453 7.292106 8.259879 27 C 12.744883 11.288136 9.326978 8.553982 9.458081 28 C 13.022789 11.740354 9.596261 8.841779 9.611842 29 C 12.075327 10.949951 8.688508 7.942222 8.601333 30 C 10.731773 9.581172 7.347823 6.568412 7.269122 31 C 14.397580 13.148499 10.969553 10.237061 10.966741 32 H 1.081825 3.133714 4.456650 5.287542 4.952894 33 H 3.149652 1.080249 2.848468 3.380009 4.187345 34 H 4.508698 3.769945 3.836198 2.794425 2.180885 35 H 6.057523 6.715563 6.195019 5.450549 3.887275 36 H 5.966057 5.257878 2.898662 2.195826 2.671866 37 H 9.623033 7.857189 6.513740 5.671502 6.815423 38 H 11.437173 9.787382 8.123567 7.335171 8.397327 39 H 13.604036 12.064081 10.201303 9.438845 10.389316 40 H 12.475851 11.499616 9.149034 8.439316 8.973736 41 H 10.040773 9.053176 6.725641 5.962515 6.534045 42 H 3.747044 3.333210 1.087765 2.178670 2.830856 43 H 4.104806 2.764176 1.092554 2.155095 3.495366 16 17 18 19 20 16 C 0.000000 17 C 1.387314 0.000000 18 C 2.434335 1.396226 0.000000 19 C 2.807671 2.398912 1.386028 0.000000 20 C 2.395229 2.721654 2.369591 1.369973 0.000000 21 C 3.551841 4.682886 4.984823 4.280167 3.002407 22 C 4.503173 5.672475 6.094274 5.499490 4.299299 23 C 6.448439 7.642006 8.242334 7.807301 6.668785 24 C 6.559397 7.644184 8.013635 7.410277 6.314641 25 C 7.867593 8.863952 9.115019 8.450125 7.432847 26 C 8.990419 10.025608 10.370589 9.773199 8.744066 27 C 10.217839 11.190424 11.445599 10.803825 9.831764 28 C 10.455256 11.324906 11.410462 10.676321 9.789040 29 C 9.514004 10.317085 10.287797 9.484373 8.642646 30 C 8.186597 9.046207 9.084044 8.299772 7.389683 31 C 11.815948 12.638019 12.663067 11.908852 11.074220 32 H 5.020975 5.271435 5.522391 5.430254 5.118904 33 H 4.327538 5.478987 6.378311 6.271905 5.260470 34 H 1.083515 2.131167 3.400570 3.889768 3.398043 35 H 3.398059 2.138100 1.090285 2.177926 3.377609 36 H 3.947517 4.857617 4.848748 3.905797 2.693309 37 H 7.307408 8.507782 9.186973 8.822336 7.697872 38 H 9.034857 10.139908 10.622000 10.111969 9.037567 39 H 11.099561 12.097810 12.413605 11.813264 10.828085 40 H 9.929486 10.633532 10.464501 9.597823 8.850135 41 H 7.520078 8.308800 8.232470 7.376565 6.509580 42 H 4.064732 5.019012 5.101019 4.184541 2.930945 43 H 4.462391 5.697982 6.161751 5.501846 4.184641 21 22 23 24 25 21 C 0.000000 22 C 1.380832 0.000000 23 C 3.788401 2.423347 0.000000 24 C 3.526709 2.223992 1.406866 0.000000 25 C 4.807104 3.607035 2.556626 1.471191 0.000000 26 C 6.022600 4.729799 3.020726 2.507930 1.401759 27 C 7.222701 5.988415 4.405758 3.777183 2.421617 28 C 7.419606 6.334629 5.219286 4.265104 2.794132 29 C 6.478089 5.553726 4.973487 3.757394 2.422175 30 C 5.111556 4.169549 3.798577 2.478765 1.402567 31 C 8.800083 7.748959 6.623703 5.694946 4.223998 32 H 6.611639 7.814172 9.843731 10.011592 11.358249 33 H 4.653336 5.268103 6.588832 7.201643 8.645480 34 H 3.880166 4.606645 6.254968 6.595917 7.967034 35 H 6.022207 7.091334 9.189184 8.928356 9.969687 36 H 1.085202 2.089145 4.457708 3.867646 4.928400 37 H 4.835126 3.486597 1.081751 2.241028 2.943411 38 H 6.203864 4.843867 2.715167 2.747718 2.168119 39 H 8.156328 6.876077 5.058757 4.653227 3.405068 40 H 6.961187 6.196690 5.919100 4.625438 3.406302 41 H 4.485257 3.783756 4.074101 2.669756 2.150409 42 H 2.694183 3.882091 6.078391 5.890607 7.086654 43 H 2.762856 3.466517 5.179236 5.358031 6.672521 26 27 28 29 30 26 C 0.000000 27 C 1.386197 0.000000 28 C 2.410751 1.401658 0.000000 29 C 2.793455 2.430606 1.402541 0.000000 30 C 2.419063 2.792149 2.409843 1.385052 0.000000 31 C 3.717184 2.450765 1.429866 2.452301 3.716830 32 H 12.485189 13.738594 13.968412 12.977158 11.647262 33 H 9.484687 10.837309 11.405473 10.725751 9.358694 34 H 8.974547 10.256583 10.634037 9.806500 8.459957 35 H 11.222956 12.252966 12.164016 11.023107 9.873132 36 H 6.253779 7.327822 7.319335 6.229639 4.929555 37 H 2.886354 4.219417 5.267948 5.308041 4.319456 38 H 1.084448 2.129327 3.385791 3.877768 3.410036 39 H 2.147543 1.084322 2.159205 3.412764 3.876459 40 H 3.877956 3.412592 2.159823 1.084515 2.147597 41 H 3.398265 3.876185 3.396024 2.145498 1.084093 42 H 8.280882 9.433664 9.552715 8.543217 7.256444 43 H 7.669368 8.922011 9.291040 8.493233 7.169539 31 32 33 34 35 31 C 0.000000 32 H 15.329669 0.000000 33 H 12.823777 4.165732 0.000000 34 H 12.021154 5.236762 3.877238 0.000000 35 H 13.373901 6.161978 7.359277 4.263477 0.000000 36 H 8.637442 6.802231 5.435078 4.512933 5.833854 37 H 6.599533 10.679709 7.194646 7.004715 10.118810 38 H 4.578162 12.476389 9.205301 8.890204 11.503376 39 H 2.673912 14.616889 11.547026 11.069979 13.223250 40 H 2.675575 13.327882 11.362111 10.322235 11.140968 41 H 4.594861 10.910289 8.942854 7.908144 9.006376 42 H 10.876802 4.589893 3.830718 4.537383 6.138953 43 H 10.665994 5.132649 2.757345 4.520691 7.244422 36 37 38 39 40 36 H 0.000000 37 H 5.536382 0.000000 38 H 6.607060 2.215381 0.000000 39 H 8.327563 4.660571 2.450717 0.000000 40 H 6.555471 6.333188 4.962233 4.307737 0.000000 41 H 4.124339 4.804736 4.304507 4.960504 2.477850 42 H 2.674799 7.051613 8.445976 10.361113 8.888622 43 H 3.311949 6.006970 7.621891 9.737064 9.033417 41 42 43 41 H 0.000000 42 H 6.528882 0.000000 43 H 6.671295 1.782084 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150647 0.0583489 0.0551600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5301771389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.001598 -0.001043 0.000642 Rot= 1.000000 0.000019 -0.000016 -0.000065 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3019 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2305 73. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801533 A.U. after 8 cycles NFock= 8 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 -0.000045275 0.000012092 0.000016194 2 9 0.000000484 -0.000004892 -0.000024472 3 9 -0.000012204 -0.000002150 -0.000007573 4 8 0.000025955 0.000033450 -0.000017329 5 1 -0.000021882 0.000006818 -0.000020294 6 7 0.000033281 0.000054166 -0.000012676 7 7 0.000026298 -0.000057309 -0.000023882 8 7 0.000003939 -0.000024434 0.000027379 9 7 -0.000010726 0.000010552 0.000019075 10 7 -0.000027427 -0.000008464 -0.000017873 11 6 -0.000026629 0.000038969 -0.000091738 12 6 -0.000040205 0.000003508 0.000075772 13 6 -0.000023193 -0.000018840 0.000016253 14 6 -0.000049339 -0.000009000 0.000009635 15 6 0.000039631 -0.000028695 0.000022976 16 6 0.000012044 0.000003005 0.000008250 17 6 -0.000020323 0.000049957 0.000023814 18 6 0.000001055 -0.000059279 -0.000004754 19 6 -0.000015798 0.000044591 -0.000005245 20 6 0.000037382 -0.000013358 0.000007424 21 6 0.000010424 0.000003303 -0.000013798 22 6 0.000027402 -0.000037656 0.000014922 23 6 0.000057843 -0.000012776 -0.000023376 24 6 -0.000043093 0.000030121 0.000017920 25 6 0.000004378 0.000014907 -0.000014227 26 6 0.000004505 0.000007336 -0.000022911 27 6 -0.000005917 0.000026112 0.000002833 28 6 -0.000021002 -0.000018665 -0.000024480 29 6 -0.000006035 -0.000005879 0.000020082 30 6 0.000020922 -0.000032412 -0.000015458 31 6 0.000060337 0.000020281 0.000046813 32 1 0.000005537 0.000001906 -0.000015115 33 1 -0.000005438 -0.000005948 0.000008619 34 1 -0.000010716 -0.000011532 0.000004746 35 1 -0.000007822 0.000004586 -0.000003428 36 1 -0.000001474 0.000002460 0.000011777 37 1 0.000002039 -0.000010112 0.000000071 38 1 -0.000000848 -0.000008107 -0.000002472 39 1 -0.000000099 -0.000001470 0.000003687 40 1 0.000001565 0.000000443 0.000003600 41 1 0.000002737 0.000004169 -0.000004330 42 1 0.000003067 0.000006277 -0.000001323 43 1 0.000014622 -0.000008031 0.000004911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091738 RMS 0.000024426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079476 RMS 0.000016817 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= -5.46D-07 DEPred=-6.62D-07 R= 8.25D-01 Trust test= 8.25D-01 RLast= 6.09D-03 DXMaxT set to 1.40D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00598 0.00893 0.01145 0.01179 Eigenvalues --- 0.01270 0.01456 0.01556 0.01669 0.01709 Eigenvalues --- 0.01785 0.01819 0.01884 0.02022 0.02026 Eigenvalues --- 0.02064 0.02067 0.02124 0.02127 0.02135 Eigenvalues --- 0.02148 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02206 0.02233 0.02285 0.02295 0.02339 Eigenvalues --- 0.02434 0.02450 0.02503 0.02522 0.03519 Eigenvalues --- 0.04479 0.05456 0.06023 0.06724 0.07442 Eigenvalues --- 0.07873 0.08471 0.09371 0.11787 0.12887 Eigenvalues --- 0.15807 0.15886 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16024 0.16058 Eigenvalues --- 0.16252 0.17688 0.20228 0.22033 0.22137 Eigenvalues --- 0.22809 0.22952 0.23208 0.23568 0.23706 Eigenvalues --- 0.23841 0.24003 0.24553 0.24832 0.24942 Eigenvalues --- 0.25002 0.25107 0.25145 0.25635 0.25842 Eigenvalues --- 0.27156 0.27876 0.29925 0.32292 0.33513 Eigenvalues --- 0.34265 0.34445 0.34952 0.35088 0.35298 Eigenvalues --- 0.35349 0.35367 0.35440 0.35520 0.35633 Eigenvalues --- 0.35780 0.35811 0.35899 0.36297 0.37589 Eigenvalues --- 0.39721 0.41051 0.41550 0.41920 0.42352 Eigenvalues --- 0.43246 0.43651 0.44221 0.45336 0.45585 Eigenvalues --- 0.46304 0.46578 0.46671 0.46766 0.47911 Eigenvalues --- 0.48716 0.49438 0.51357 0.51850 0.52406 Eigenvalues --- 0.53541 0.53743 0.54203 0.55692 0.56735 Eigenvalues --- 0.59723 0.65496 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.43491664D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25454 0.02906 -0.20380 -0.08415 -0.00164 RFO-DIIS coefs: 0.00959 -0.00359 Iteration 1 RMS(Cart)= 0.00118825 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34962 -0.00001 0.00007 -0.00010 -0.00003 3.34959 R2 3.17972 -0.00002 -0.00002 -0.00011 -0.00013 3.17959 R3 2.54915 0.00002 -0.00005 0.00007 0.00003 2.54918 R4 2.59926 -0.00001 -0.00011 0.00012 0.00001 2.59927 R5 1.82752 0.00002 -0.00010 0.00007 -0.00003 1.82750 R6 2.66094 -0.00004 0.00029 -0.00023 0.00006 2.66100 R7 2.56884 -0.00001 0.00006 -0.00004 0.00002 2.56887 R8 2.49637 0.00008 -0.00008 0.00016 0.00009 2.49646 R9 2.55571 0.00005 -0.00005 0.00011 0.00006 2.55578 R10 2.49615 0.00000 -0.00003 0.00002 -0.00001 2.49614 R11 2.54528 -0.00004 0.00003 -0.00009 -0.00006 2.54521 R12 2.72474 0.00002 -0.00001 0.00006 0.00005 2.72479 R13 2.53796 0.00001 -0.00005 0.00007 0.00002 2.53798 R14 2.52647 -0.00002 0.00012 -0.00013 -0.00001 2.52646 R15 2.19739 -0.00001 0.00003 -0.00002 0.00001 2.19739 R16 2.04435 0.00001 -0.00004 0.00006 0.00002 2.04437 R17 2.04137 0.00001 -0.00004 0.00004 0.00001 2.04138 R18 2.93024 0.00001 -0.00003 0.00006 0.00004 2.93028 R19 2.05558 0.00001 -0.00003 0.00003 -0.00000 2.05558 R20 2.06463 0.00002 -0.00005 0.00007 0.00001 2.06464 R21 2.95474 -0.00004 -0.00002 -0.00025 -0.00028 2.95446 R22 2.79541 0.00001 -0.00000 0.00004 0.00003 2.79544 R23 2.64305 0.00000 -0.00008 0.00004 -0.00004 2.64302 R24 2.63847 0.00001 0.00013 -0.00006 0.00008 2.63855 R25 2.62164 0.00001 0.00000 0.00001 0.00002 2.62166 R26 2.04755 0.00001 -0.00001 0.00004 0.00003 2.04757 R27 2.63848 -0.00004 0.00012 -0.00017 -0.00005 2.63843 R28 2.61921 0.00002 -0.00007 0.00013 0.00007 2.61928 R29 2.06034 0.00001 -0.00002 0.00004 0.00002 2.06036 R30 2.58887 0.00004 -0.00014 0.00015 0.00002 2.58889 R31 2.60939 0.00002 0.00000 -0.00003 -0.00003 2.60937 R32 2.05073 0.00000 -0.00001 0.00002 0.00001 2.05074 R33 2.65859 0.00003 -0.00008 0.00015 0.00006 2.65866 R34 2.04421 0.00001 -0.00001 0.00003 0.00001 2.04423 R35 2.78015 -0.00003 0.00006 -0.00011 -0.00005 2.78010 R36 2.64894 -0.00001 0.00003 -0.00005 -0.00002 2.64892 R37 2.65047 -0.00002 0.00003 -0.00007 -0.00004 2.65043 R38 2.61953 0.00002 0.00000 0.00004 0.00004 2.61958 R39 2.04931 0.00001 -0.00005 0.00004 -0.00001 2.04930 R40 2.64875 -0.00002 0.00003 -0.00005 -0.00003 2.64872 R41 2.04907 0.00000 -0.00003 0.00002 -0.00001 2.04907 R42 2.65042 -0.00001 0.00003 -0.00004 -0.00000 2.65042 R43 2.70206 0.00002 -0.00007 0.00009 0.00001 2.70207 R44 2.61737 0.00002 -0.00003 0.00006 0.00003 2.61740 R45 2.04944 0.00000 -0.00002 0.00001 -0.00001 2.04942 R46 2.04864 0.00001 -0.00002 0.00003 0.00001 2.04865 A1 1.55394 0.00000 0.00000 -0.00000 0.00000 1.55394 A2 1.90777 -0.00002 0.00007 -0.00015 -0.00008 1.90769 A3 1.78756 0.00005 -0.00020 0.00031 0.00011 1.78767 A4 1.78556 0.00007 -0.00021 0.00038 0.00016 1.78573 A5 1.91562 -0.00003 0.00010 -0.00017 -0.00007 1.91554 A6 2.11323 0.00003 -0.00010 0.00019 0.00009 2.11332 A7 2.25385 -0.00000 0.00000 -0.00002 -0.00002 2.25383 A8 1.95769 -0.00000 0.00005 -0.00004 0.00001 1.95769 A9 2.01056 -0.00007 0.00025 -0.00044 -0.00018 2.01038 A10 2.15138 0.00003 -0.00013 0.00019 0.00006 2.15145 A11 2.12122 0.00004 -0.00013 0.00025 0.00012 2.12134 A12 1.92546 -0.00002 0.00007 -0.00009 -0.00002 1.92544 A13 2.21615 0.00001 0.00003 0.00006 0.00009 2.21624 A14 2.14157 0.00000 -0.00010 0.00003 -0.00006 2.14150 A15 1.95755 -0.00000 -0.00002 0.00002 -0.00000 1.95755 A16 1.87888 -0.00000 0.00002 -0.00008 -0.00007 1.87881 A17 1.90749 -0.00000 0.00005 -0.00002 0.00003 1.90752 A18 1.92150 -0.00000 0.00010 -0.00005 0.00005 1.92155 A19 1.88474 0.00001 -0.00002 0.00007 0.00005 1.88479 A20 1.91359 -0.00000 -0.00012 0.00005 -0.00006 1.91353 A21 1.83564 0.00000 -0.00010 0.00002 -0.00008 1.83556 A22 1.95624 -0.00003 0.00013 -0.00027 -0.00013 1.95610 A23 1.95657 0.00002 -0.00028 0.00016 -0.00011 1.95646 A24 1.93379 0.00001 0.00009 0.00003 0.00012 1.93390 A25 1.93049 -0.00002 -0.00001 0.00001 -0.00000 1.93049 A26 1.85296 0.00001 0.00017 0.00004 0.00021 1.85316 A27 2.09255 -0.00004 0.00011 -0.00011 0.00001 2.09255 A28 2.13054 0.00004 -0.00005 0.00016 0.00011 2.13065 A29 2.05888 -0.00000 -0.00006 -0.00004 -0.00010 2.05878 A30 2.07324 0.00001 0.00015 -0.00008 0.00007 2.07331 A31 2.13707 -0.00000 -0.00007 0.00008 0.00001 2.13708 A32 2.07152 -0.00000 -0.00007 0.00000 -0.00006 2.07145 A33 2.06346 0.00000 -0.00005 0.00004 -0.00001 2.06345 A34 2.08970 -0.00001 0.00014 -0.00009 0.00006 2.08976 A35 2.12899 0.00000 -0.00011 0.00008 -0.00003 2.12896 A36 2.07926 0.00001 -0.00010 0.00017 0.00007 2.07933 A37 2.06096 -0.00001 -0.00000 -0.00009 -0.00009 2.06088 A38 2.14183 -0.00000 0.00010 -0.00008 0.00002 2.14184 A39 2.06971 -0.00001 0.00021 -0.00033 -0.00012 2.06959 A40 2.04532 0.00001 0.00007 -0.00011 -0.00003 2.04529 A41 2.08455 -0.00000 0.00003 -0.00009 -0.00006 2.08449 A42 2.15271 -0.00000 -0.00012 0.00022 0.00010 2.15281 A43 2.22965 0.00004 0.00004 -0.00000 0.00003 2.22968 A44 2.04140 -0.00001 -0.00003 0.00004 0.00001 2.04141 A45 2.01214 -0.00003 -0.00001 -0.00003 -0.00004 2.01210 A46 1.96704 0.00001 -0.00005 0.00005 -0.00000 1.96704 A47 2.19055 0.00003 0.00002 0.00002 0.00004 2.19059 A48 2.12425 -0.00003 0.00003 -0.00005 -0.00003 2.12422 A49 1.95085 0.00000 0.00005 0.00000 0.00005 1.95090 A50 2.09877 -0.00001 -0.00005 -0.00001 -0.00006 2.09871 A51 2.23353 0.00001 0.00000 0.00001 0.00001 2.23354 A52 1.99521 -0.00000 -0.00006 -0.00001 -0.00006 1.99514 A53 2.10085 -0.00002 0.00004 -0.00005 -0.00001 2.10084 A54 2.18707 0.00002 0.00002 0.00005 0.00007 2.18715 A55 2.12209 0.00000 -0.00002 0.00003 0.00001 2.12210 A56 2.08025 -0.00000 0.00002 -0.00003 -0.00001 2.08023 A57 2.08085 0.00000 0.00000 -0.00000 0.00000 2.08085 A58 2.10472 -0.00000 0.00000 -0.00001 -0.00001 2.10471 A59 2.10952 -0.00000 0.00004 -0.00001 0.00003 2.10955 A60 2.06893 0.00000 -0.00004 0.00002 -0.00002 2.06891 A61 2.08922 0.00001 -0.00004 0.00004 0.00000 2.08922 A62 2.09884 -0.00000 -0.00002 0.00001 -0.00001 2.09883 A63 2.09512 -0.00000 0.00006 -0.00005 0.00000 2.09513 A64 2.09739 -0.00001 0.00006 -0.00006 0.00000 2.09739 A65 2.09235 0.00001 -0.00004 0.00004 0.00000 2.09235 A66 2.09344 0.00000 -0.00002 0.00002 -0.00000 2.09344 A67 2.08824 0.00000 -0.00004 0.00004 -0.00001 2.08823 A68 2.09457 -0.00000 0.00006 -0.00006 0.00000 2.09458 A69 2.10037 0.00000 -0.00002 0.00002 0.00000 2.10038 A70 2.10595 -0.00000 0.00002 -0.00001 0.00001 2.10596 A71 2.07976 0.00000 0.00002 -0.00001 0.00001 2.07977 A72 2.09748 -0.00000 -0.00004 0.00002 -0.00002 2.09746 A73 3.14202 -0.00000 -0.00017 0.00013 -0.00003 3.14198 A74 3.14225 -0.00006 0.00013 -0.00207 -0.00194 3.14031 D1 -0.00663 -0.00002 -0.00014 -0.00009 -0.00023 -0.00686 D2 3.07976 -0.00001 -0.00010 0.00014 0.00004 3.07980 D3 0.00114 0.00002 0.00006 0.00024 0.00030 0.00143 D4 3.13522 0.00001 0.00006 0.00005 0.00011 3.13533 D5 -2.88649 0.00001 0.00116 0.00027 0.00143 -2.88505 D6 -0.78391 0.00001 0.00127 0.00018 0.00145 -0.78246 D7 1.29793 0.00002 0.00139 0.00015 0.00155 1.29948 D8 0.00180 0.00002 0.00007 0.00005 0.00012 0.00192 D9 3.13605 -0.00000 0.00007 -0.00008 -0.00001 3.13604 D10 -0.00418 -0.00001 -0.00004 -0.00012 -0.00016 -0.00434 D11 3.13925 -0.00001 0.00010 -0.00009 0.00001 3.13926 D12 -0.00383 0.00001 0.00004 -0.00012 -0.00008 -0.00391 D13 -3.11478 0.00001 0.00013 -0.00003 0.00010 -3.11469 D14 0.00124 -0.00002 -0.00007 0.00005 -0.00003 0.00122 D15 -3.13314 0.00001 -0.00007 0.00017 0.00010 -3.13304 D16 0.00532 0.00001 -0.00000 0.00016 0.00016 0.00547 D17 -3.13802 -0.00000 -0.00014 0.00013 -0.00000 -3.13803 D18 3.11308 0.00000 -0.00010 0.00006 -0.00003 3.11305 D19 -0.03026 -0.00000 -0.00023 0.00004 -0.00019 -0.03046 D20 1.78124 -0.00001 0.00001 -0.00017 -0.00015 1.78109 D21 -0.33509 -0.00000 -0.00011 -0.00007 -0.00017 -0.33527 D22 -2.41236 0.00000 -0.00000 -0.00007 -0.00007 -2.41243 D23 -1.32317 -0.00000 0.00011 -0.00005 0.00006 -1.32311 D24 2.84367 0.00000 -0.00001 0.00005 0.00004 2.84372 D25 0.76641 0.00001 0.00010 0.00004 0.00014 0.76655 D26 0.01049 0.00001 0.00018 -0.00009 0.00009 0.01058 D27 -3.07828 -0.00000 0.00015 -0.00032 -0.00017 -3.07845 D28 -0.00978 0.00001 -0.00014 0.00028 0.00014 -0.00964 D29 -3.14105 -0.00000 -0.00014 0.00011 -0.00004 -3.14109 D30 1.14074 -0.00001 0.00040 0.00016 0.00056 1.14130 D31 -0.97657 0.00002 0.00025 0.00045 0.00071 -0.97587 D32 -3.02653 0.00001 -0.00000 0.00038 0.00038 -3.02615 D33 -3.05080 -0.00002 0.00047 0.00004 0.00051 -3.05028 D34 1.11508 0.00001 0.00033 0.00033 0.00066 1.11573 D35 -0.93488 0.00000 0.00007 0.00026 0.00033 -0.93455 D36 -0.96208 -0.00002 0.00037 0.00013 0.00050 -0.96158 D37 -3.07939 0.00002 0.00023 0.00041 0.00064 -3.07875 D38 1.15384 0.00001 -0.00003 0.00034 0.00031 1.15415 D39 -0.04277 0.00002 -0.00035 0.00063 0.00028 -0.04249 D40 -3.13039 0.00001 -0.00034 0.00030 -0.00004 -3.13043 D41 2.00184 0.00000 -0.00033 0.00051 0.00018 2.00201 D42 -1.08578 0.00000 -0.00032 0.00018 -0.00015 -1.08592 D43 -2.18449 -0.00000 -0.00020 0.00056 0.00037 -2.18413 D44 1.01108 -0.00001 -0.00019 0.00024 0.00004 1.01112 D45 0.11480 0.00001 0.00007 -0.00028 -0.00021 0.11459 D46 -3.02462 0.00001 -0.00005 -0.00023 -0.00028 -3.02490 D47 -1.92788 -0.00000 0.00038 -0.00042 -0.00004 -1.92792 D48 1.21588 -0.00000 0.00026 -0.00036 -0.00011 1.21577 D49 2.25631 -0.00001 0.00018 -0.00049 -0.00031 2.25600 D50 -0.88312 -0.00001 0.00006 -0.00043 -0.00037 -0.88349 D51 -3.11131 -0.00000 -0.00018 -0.00013 -0.00031 -3.11162 D52 -0.02642 -0.00000 0.00005 -0.00016 -0.00011 -0.02653 D53 -0.02150 -0.00000 -0.00019 0.00019 0.00000 -0.02150 D54 3.06339 0.00000 0.00004 0.00016 0.00021 3.06359 D55 0.05173 -0.00000 0.00068 -0.00052 0.00016 0.05189 D56 -3.12741 0.00000 0.00032 0.00022 0.00054 -3.12687 D57 -3.03688 -0.00000 0.00068 -0.00084 -0.00016 -3.03704 D58 0.06717 0.00000 0.00032 -0.00010 0.00022 0.06739 D59 3.13926 -0.00001 0.00022 -0.00053 -0.00032 3.13895 D60 -0.05111 -0.00000 -0.00012 -0.00001 -0.00013 -0.05123 D61 0.05221 -0.00001 -0.00000 -0.00051 -0.00051 0.05170 D62 -3.13815 -0.00000 -0.00033 0.00001 -0.00033 -3.13848 D63 -3.11001 0.00001 -0.00005 0.00028 0.00024 -3.10977 D64 0.08135 0.00001 0.00000 0.00027 0.00028 0.08163 D65 0.08108 -0.00000 0.00030 -0.00025 0.00005 0.08112 D66 -3.01075 -0.00000 0.00035 -0.00026 0.00009 -3.01066 D67 -0.03593 0.00000 -0.00017 0.00033 0.00016 -0.03577 D68 3.05347 0.00000 -0.00023 0.00034 0.00012 3.05358 D69 3.06532 0.00000 -0.00051 0.00059 0.00008 3.06540 D70 -0.03793 -0.00001 -0.00014 -0.00017 -0.00031 -0.03824 D71 0.07572 -0.00001 -0.00026 -0.00021 -0.00047 0.07525 D72 -3.12574 0.00000 -0.00023 0.00005 -0.00018 -3.12592 D73 -3.06801 -0.00001 -0.00014 -0.00026 -0.00041 -3.06842 D74 0.01371 0.00000 -0.00011 -0.00000 -0.00011 0.01360 D75 0.00463 -0.00002 0.00003 -0.00035 -0.00032 0.00431 D76 3.13531 -0.00001 0.00004 -0.00017 -0.00013 3.13518 D77 -3.12873 -0.00000 0.00002 -0.00014 -0.00012 -3.12885 D78 0.00195 0.00000 0.00003 0.00004 0.00007 0.00202 D79 -3.06442 -0.00001 -0.00069 -0.00050 -0.00119 -3.06561 D80 0.07684 -0.00001 -0.00069 -0.00049 -0.00118 0.07566 D81 0.08870 -0.00001 -0.00069 -0.00069 -0.00139 0.08731 D82 -3.05323 -0.00001 -0.00069 -0.00068 -0.00137 -3.05460 D83 -3.13897 0.00000 -0.00000 0.00000 0.00000 -3.13896 D84 0.00902 -0.00000 -0.00006 -0.00004 -0.00010 0.00892 D85 0.00296 0.00000 -0.00000 -0.00001 -0.00001 0.00295 D86 -3.13225 -0.00000 -0.00006 -0.00005 -0.00011 -3.13236 D87 3.13920 -0.00000 0.00000 -0.00001 -0.00001 3.13920 D88 -0.00096 -0.00000 0.00002 -0.00001 0.00000 -0.00096 D89 -0.00271 -0.00000 0.00001 -0.00000 0.00000 -0.00271 D90 3.14031 -0.00000 0.00002 -0.00000 0.00002 3.14032 D91 -0.00102 -0.00000 0.00001 -0.00002 -0.00002 -0.00104 D92 -3.14064 -0.00000 -0.00002 0.00001 -0.00001 -3.14065 D93 3.13433 0.00000 0.00006 0.00002 0.00008 3.13441 D94 -0.00529 0.00000 0.00004 0.00005 0.00008 -0.00521 D95 -0.00119 0.00000 -0.00001 0.00006 0.00005 -0.00115 D96 3.14106 0.00000 -0.00002 0.00010 0.00008 3.14113 D97 3.13843 0.00000 0.00002 0.00003 0.00005 3.13847 D98 -0.00250 0.00000 0.00001 0.00007 0.00007 -0.00243 D99 0.00144 -0.00000 0.00001 -0.00006 -0.00005 0.00138 D100 -3.14104 -0.00000 0.00002 -0.00002 0.00000 -3.14104 D101 -3.14082 -0.00000 0.00002 -0.00010 -0.00008 -3.14090 D102 -0.00011 -0.00000 0.00003 -0.00006 -0.00003 -0.00014 D103 0.00054 0.00000 -0.00001 0.00004 0.00003 0.00056 D104 3.14068 0.00000 -0.00002 0.00004 0.00002 3.14070 D105 -3.14017 -0.00000 -0.00002 -0.00001 -0.00003 -3.14020 D106 -0.00002 -0.00000 -0.00003 -0.00001 -0.00004 -0.00006 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.006842 0.000006 NO RMS Displacement 0.001188 0.000004 NO Predicted change in Energy=-2.200279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181357 5.355912 7.720090 2 9 0 -0.338213 7.437990 1.424482 3 9 0 2.935151 10.161608 4.812859 4 8 0 2.696060 5.929939 5.036293 5 1 0 1.749511 5.740682 4.977553 6 7 0 5.194098 6.065774 1.657736 7 7 0 4.922259 8.133902 2.535197 8 7 0 4.744580 7.186860 3.484243 9 7 0 1.866653 7.728665 8.746842 10 7 0 -0.075936 9.140231 15.962194 11 6 0 5.189561 7.411050 1.462439 12 6 0 4.906155 5.964143 2.943029 13 6 0 4.394105 7.544497 4.836401 14 6 0 2.887572 7.321947 5.128462 15 6 0 2.001983 8.105903 4.105978 16 6 0 1.188784 7.406620 3.208280 17 6 0 0.439748 8.124055 2.286924 18 6 0 0.428289 9.520103 2.269853 19 6 0 1.260721 10.212462 3.135225 20 6 0 2.037058 9.498380 4.009433 21 6 0 2.533718 7.844976 6.466186 22 6 0 2.184277 7.123698 7.590600 23 6 0 1.760127 5.503876 9.342344 24 6 0 1.635303 6.850984 9.728459 25 6 0 1.271321 7.319574 11.074665 26 6 0 1.111159 6.427732 12.144183 27 6 0 0.764774 6.891607 13.403724 28 6 0 0.574195 8.264834 13.609956 29 6 0 0.734463 9.166148 12.547381 30 6 0 1.080427 8.691826 11.292893 31 6 0 0.216291 8.747450 14.907464 32 1 0 5.395021 7.872548 0.505792 33 1 0 4.806949 5.054241 3.516773 34 1 0 1.160636 6.324086 3.171354 35 1 0 -0.275491 10.019429 1.603439 36 1 0 2.544482 8.922840 6.591746 37 1 0 1.612557 4.620981 9.949732 38 1 0 1.260575 5.362374 12.007411 39 1 0 0.643154 6.196951 14.227379 40 1 0 0.586863 10.228186 12.710007 41 1 0 1.205714 9.380788 10.465306 42 1 0 4.651488 8.591878 4.977750 43 1 0 4.967500 6.928267 5.532942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093515 0.000000 3 F 5.667001 5.441884 0.000000 4 O 2.792346 4.952393 4.244303 0.000000 5 H 2.802864 4.456877 4.580114 0.967069 0.000000 6 N 6.806810 5.704722 5.642119 4.203962 4.795003 7 N 6.489444 5.421305 3.639771 4.008603 4.664647 8 N 5.278720 5.490033 3.726711 2.860969 3.645798 9 N 2.604460 7.652638 4.747328 4.206127 4.263019 10 N 9.346054 14.639381 11.593857 11.720293 11.642660 11 C 7.240930 5.527970 4.886026 4.602571 5.194237 12 C 5.533063 5.655228 4.999983 3.044247 3.762130 13 C 4.242855 5.835012 2.996393 2.351619 3.204302 14 C 3.328749 4.913107 2.857541 1.408140 1.954061 15 C 4.544934 3.621193 2.365673 2.466180 2.533308 16 C 5.054407 2.348327 3.635165 2.791791 2.494011 17 C 6.341539 1.348967 4.093777 4.179009 3.825628 18 C 7.079464 2.374314 3.628053 5.068062 4.833352 19 C 6.742005 3.630554 2.370814 4.900434 4.861059 20 C 5.563258 4.070515 1.375476 3.771272 3.891045 21 C 2.809247 5.816562 2.874269 2.395478 2.694264 22 C 1.772524 6.669538 4.184322 2.865566 2.988272 23 C 1.682568 8.416434 6.602377 4.427141 4.371223 24 C 2.562608 8.555429 6.067368 4.897954 4.880258 25 C 3.992156 9.784204 7.075005 6.357902 6.316355 26 C 4.676187 10.864313 8.427164 7.299440 7.227733 27 C 6.055474 12.042314 9.444914 8.641098 8.561232 28 C 6.762789 12.247527 9.303804 9.135740 9.070341 29 C 6.317764 11.307345 8.102888 8.410551 8.370570 30 C 5.010518 10.048391 6.898630 7.027328 7.002888 31 C 8.186718 13.557763 10.549553 10.560665 10.487828 32 H 8.288980 5.822611 5.462745 5.619925 6.150710 33 H 4.965140 6.044223 5.591838 2.744383 3.457312 34 H 4.761326 2.557126 4.535418 2.447626 1.987332 35 H 8.074522 2.588394 4.541896 6.110526 5.813170 36 H 3.758722 6.100435 2.202636 3.376368 3.655642 37 H 2.415567 9.188086 7.670415 5.198965 5.098535 38 H 4.385088 10.902416 8.808996 7.139974 7.056988 39 H 6.739305 12.900288 10.469238 9.421348 9.326923 40 H 7.154071 11.662076 8.239164 9.044862 9.015558 41 H 4.968674 9.375215 5.962448 6.603308 6.607686 42 H 4.908508 6.233320 2.331749 3.303490 4.068266 43 H 3.875372 6.729773 3.886316 2.530368 3.474805 6 7 8 9 10 6 N 0.000000 7 N 2.262961 0.000000 8 N 2.189756 1.352459 0.000000 9 N 8.005781 6.934369 6.022538 0.000000 10 N 15.551305 14.362413 13.518591 7.604438 0.000000 11 C 1.359385 1.320900 2.082296 8.012809 15.522835 12 C 1.321068 2.207813 1.346869 6.785009 14.297112 13 C 3.595904 2.433492 1.441898 4.659773 12.095905 14 C 4.352468 3.394738 2.483986 3.781583 11.377974 15 C 4.510612 3.316044 2.958553 4.658137 12.081285 16 C 4.499400 3.862747 3.573253 5.589176 12.933184 17 C 5.218836 4.489392 4.565467 6.627438 13.722666 18 C 5.917771 4.710385 5.054615 6.872374 13.706887 19 C 5.903343 4.252917 4.627457 6.166575 12.940922 20 C 5.223043 3.515616 3.598559 5.060037 12.143373 21 C 5.776191 4.608826 3.770015 2.379054 9.932882 22 C 6.736254 5.837308 4.839557 1.343043 8.902727 23 C 8.435703 7.953198 6.786512 2.305571 7.772813 24 C 8.855403 8.012051 6.983599 1.336943 6.857729 25 C 10.278072 9.322821 8.348393 2.437322 5.386820 26 C 11.259085 10.477028 9.421921 3.715525 4.831568 27 C 12.580507 11.702686 10.692153 4.858122 3.508400 28 C 13.001344 11.898449 11.003827 5.060415 2.592685 29 C 12.169020 10.901697 10.106389 4.218093 3.509753 30 C 10.800680 9.579571 8.755910 2.833409 4.831213 31 C 14.405737 13.251247 12.386720 6.458706 1.162811 32 H 2.152157 2.100070 3.124806 8.965767 16.445022 33 H 2.151535 3.234362 2.133779 6.568980 13.979499 34 H 4.315852 4.222551 3.699586 5.792872 13.155432 35 H 6.749129 5.607138 6.063166 7.801576 14.387031 36 H 6.287110 4.767791 4.184571 2.555376 9.732377 37 H 9.147244 8.847038 7.628621 3.342037 7.708718 38 H 11.094285 10.526734 9.386769 4.074060 5.630166 39 H 13.368779 12.600383 11.541950 5.820600 3.491357 40 H 12.676948 11.256484 10.566504 4.857175 3.492803 41 H 10.221048 8.846132 8.128477 2.473757 5.649449 42 H 4.206913 2.499824 2.052633 4.765134 11.971101 43 H 3.976490 3.231421 2.076953 4.537074 11.793995 11 12 13 14 15 11 C 0.000000 12 C 2.089498 0.000000 13 C 3.469031 2.518843 0.000000 14 C 4.329759 3.270233 1.550636 0.000000 15 C 4.199020 3.791279 2.563385 1.563434 0.000000 16 C 4.365111 3.996241 3.597759 2.565180 1.398624 17 C 4.873282 5.004446 4.740534 3.835304 2.397888 18 C 5.269700 5.757543 5.120341 4.364815 2.801398 19 C 5.107045 5.601280 4.453104 3.869717 2.435041 20 C 4.558772 4.675443 3.171310 2.590841 1.396261 21 C 5.681485 4.645279 2.491491 1.479282 2.433394 22 C 6.831446 5.509365 3.556125 2.568278 3.624990 23 C 8.802910 7.145668 5.604061 4.725814 5.852227 24 C 9.015182 7.584657 5.658991 4.790611 5.772484 25 C 10.380552 9.009591 6.979851 6.161949 7.050871 26 C 11.476059 9.963842 8.088794 7.292161 8.259696 27 C 12.745306 11.288816 9.327236 8.554030 9.457974 28 C 13.022777 11.740630 9.596138 8.841747 9.611942 29 C 12.074941 10.949860 8.688035 7.942123 8.601629 30 C 10.731411 9.581058 7.347320 6.568299 7.269410 31 C 14.397502 13.148738 10.969391 10.237025 10.966876 32 H 1.081836 3.133867 4.456863 5.287678 4.952625 33 H 3.149797 1.080252 2.848373 3.379947 4.186602 34 H 4.509336 3.769695 3.836288 2.794335 2.180884 35 H 6.057253 6.714857 6.195358 5.450428 3.887309 36 H 5.965881 5.257805 2.898650 2.195852 2.672215 37 H 9.623595 7.857847 6.513840 5.671466 6.815115 38 H 11.438113 9.788534 8.124288 7.335324 8.396980 39 H 13.604688 12.064988 10.201764 9.438926 10.389094 40 H 12.475130 11.499226 9.148276 8.439154 8.974183 41 H 10.040045 9.052700 6.724758 5.962330 6.534557 42 H 3.747170 3.333156 1.087764 2.178724 2.831260 43 H 4.105044 2.764227 1.092561 2.155154 3.495332 16 17 18 19 20 16 C 0.000000 17 C 1.387323 0.000000 18 C 2.434298 1.396199 0.000000 19 C 2.807714 2.398969 1.386064 0.000000 20 C 2.395177 2.721619 2.369547 1.369982 0.000000 21 C 3.551753 4.682823 4.984786 4.280282 3.002674 22 C 4.502864 5.672132 6.093981 5.499435 4.299482 23 C 6.447760 7.641184 8.241602 7.806953 6.668785 24 C 6.559028 7.643724 8.013232 7.410167 6.314853 25 C 7.867300 8.863583 9.114700 8.450067 7.433105 26 C 8.989695 10.024663 10.369738 9.772813 8.744160 27 C 10.217245 11.189630 11.444881 10.803523 9.831921 28 C 10.455100 11.324706 11.410299 10.676355 9.789364 29 C 9.514261 10.317451 10.288178 9.484746 8.643129 30 C 8.186847 9.046564 9.084414 8.300144 7.390159 31 C 11.815857 12.637903 12.662983 11.908933 11.074572 32 H 5.021250 5.271661 5.522207 5.429691 5.118080 33 H 4.326658 5.478023 6.377413 6.271248 5.259789 34 H 1.083530 2.131147 3.400524 3.889832 3.398034 35 H 3.397997 2.138027 1.090294 2.177976 3.377600 36 H 3.947743 4.857927 4.849098 3.906239 2.693894 37 H 7.306610 8.506800 9.186100 8.821902 7.697816 38 H 9.033759 10.138467 10.620708 10.111331 9.037539 39 H 11.098719 12.096677 12.412572 11.812773 10.828150 40 H 9.930073 10.634363 10.465340 9.598478 8.850744 41 H 7.520775 8.309754 8.233423 7.377316 6.510242 42 H 4.065240 5.019777 5.101933 4.185510 2.931660 43 H 4.462238 5.697990 6.161965 5.502290 4.184979 21 22 23 24 25 21 C 0.000000 22 C 1.380818 0.000000 23 C 3.788334 2.423289 0.000000 24 C 3.526697 2.224002 1.406900 0.000000 25 C 4.807055 3.607016 2.556683 1.471167 0.000000 26 C 6.022617 4.729807 3.020757 2.507906 1.401750 27 C 7.222708 5.988427 4.405830 3.777174 2.421623 28 C 7.419533 6.334603 5.219372 4.265084 2.794137 29 C 6.477943 5.553669 4.973579 3.757369 2.422177 30 C 5.111390 4.169470 3.798639 2.478717 1.402547 31 C 8.800006 7.748937 6.623803 5.694934 4.224010 32 H 6.611665 7.814356 9.844171 10.011826 11.358335 33 H 4.653473 5.268504 6.589581 7.202268 8.646048 34 H 3.879997 4.606187 6.254059 6.595344 7.966529 35 H 6.022143 7.090967 9.188287 8.927829 9.969251 36 H 1.085206 2.089107 4.457613 3.867578 4.928283 37 H 4.835057 3.486540 1.081759 2.241070 2.943522 38 H 6.203981 4.843934 2.715172 2.747727 2.168123 39 H 8.156368 6.876100 5.058810 4.653214 3.405067 40 H 6.960980 6.196604 5.919190 4.625403 3.406296 41 H 4.485006 3.783646 4.074171 2.669719 2.150402 42 H 2.694115 3.881968 6.078273 5.890443 7.086372 43 H 2.763077 3.466768 5.179544 5.358345 6.672747 26 27 28 29 30 26 C 0.000000 27 C 1.386220 0.000000 28 C 2.410760 1.401643 0.000000 29 C 2.793455 2.430592 1.402540 0.000000 30 C 2.419041 2.792137 2.409849 1.385068 0.000000 31 C 3.717203 2.450759 1.429874 2.452305 3.716846 32 H 12.485637 13.738926 13.968299 12.976674 11.646823 33 H 9.485650 10.838215 11.405984 10.725894 9.358794 34 H 8.973565 10.255739 10.633665 9.806571 8.460025 35 H 11.221871 12.252026 12.163759 11.023519 9.873528 36 H 6.253762 7.327777 7.319172 6.229363 4.929261 37 H 2.886411 4.219543 5.268121 5.308237 4.319609 38 H 1.084444 2.129334 3.385785 3.877764 3.410020 39 H 2.147555 1.084319 2.159191 3.412750 3.876444 40 H 3.877950 3.412573 2.159820 1.084508 2.147608 41 H 3.398251 3.876177 3.396026 2.145503 1.084097 42 H 8.281016 9.433690 9.552291 8.542376 7.255584 43 H 7.670098 8.922637 9.291162 8.492883 7.169136 31 32 33 34 35 31 C 0.000000 32 H 15.329476 0.000000 33 H 12.824265 4.165896 0.000000 34 H 12.020847 5.237649 3.876521 0.000000 35 H 13.373737 6.161869 7.358338 4.263377 0.000000 36 H 8.637268 6.802023 5.435096 4.513051 5.834206 37 H 6.599728 10.680250 7.195472 7.003657 10.117736 38 H 4.578163 12.477253 9.206663 8.888801 11.501751 39 H 2.673906 14.617449 11.548163 11.068859 13.221918 40 H 2.675578 13.327050 11.361971 10.322651 11.141952 41 H 4.594871 10.909491 8.942596 7.908679 9.007470 42 H 10.876323 4.590063 3.830599 4.537840 6.139951 43 H 10.666071 5.132902 2.757297 4.520437 7.244669 36 37 38 39 40 36 H 0.000000 37 H 5.536294 0.000000 38 H 6.607175 2.215310 0.000000 39 H 8.327570 4.660653 2.450712 0.000000 40 H 6.555099 6.333397 4.962223 4.307719 0.000000 41 H 4.123892 4.804905 4.304503 4.960493 2.477850 42 H 2.674695 7.051506 8.446545 10.361374 8.887434 43 H 3.312160 6.007266 7.623126 9.737968 9.032702 41 42 43 41 H 0.000000 42 H 6.527558 0.000000 43 H 6.670390 1.782050 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150858 0.0583459 0.0551629 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5411259708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.001470 -0.000930 0.000521 Rot= 1.000000 0.000018 -0.000002 -0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2272 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2456 2030. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801548 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 -0.000011490 0.000010655 -0.000008219 2 9 -0.000005479 0.000003622 -0.000008290 3 9 -0.000004897 -0.000018941 -0.000007264 4 8 0.000036809 0.000029493 -0.000010651 5 1 -0.000028703 -0.000002144 -0.000002255 6 7 0.000013146 0.000011392 -0.000006816 7 7 0.000018985 0.000010707 0.000012128 8 7 -0.000004032 0.000000768 -0.000021119 9 7 -0.000015497 0.000007935 0.000021384 10 7 0.000043960 -0.000002515 -0.000008535 11 6 -0.000030556 -0.000020186 0.000002118 12 6 -0.000004441 0.000001832 0.000019006 13 6 -0.000015381 0.000013286 -0.000002518 14 6 -0.000016735 -0.000067143 0.000019573 15 6 0.000005873 0.000044892 0.000010716 16 6 -0.000005163 -0.000019948 -0.000002895 17 6 0.000003329 0.000032830 0.000019130 18 6 -0.000004162 -0.000038809 -0.000007783 19 6 -0.000019477 0.000020937 -0.000026046 20 6 0.000031578 -0.000019478 0.000042024 21 6 0.000014411 0.000018557 -0.000021296 22 6 0.000010039 -0.000031362 0.000003216 23 6 0.000020220 -0.000015676 0.000006948 24 6 -0.000013159 0.000025127 -0.000005492 25 6 0.000008546 0.000002998 -0.000009454 26 6 -0.000009277 0.000010674 0.000000515 27 6 0.000008200 0.000010449 -0.000014200 28 6 0.000036113 -0.000000400 -0.000005430 29 6 0.000006575 -0.000014441 0.000007611 30 6 0.000004679 -0.000005812 -0.000002560 31 6 -0.000076322 0.000004465 0.000017772 32 1 0.000000208 0.000000419 -0.000003210 33 1 -0.000003494 -0.000010220 -0.000003867 34 1 -0.000006460 -0.000001724 -0.000014379 35 1 -0.000002411 0.000009430 -0.000000608 36 1 0.000002288 0.000005918 0.000007020 37 1 0.000001575 -0.000005322 0.000000755 38 1 -0.000001422 -0.000008353 -0.000002719 39 1 0.000001991 -0.000002898 0.000005940 40 1 0.000003126 0.000004326 0.000004126 41 1 0.000001842 0.000001565 -0.000001913 42 1 -0.000001158 0.000012305 -0.000001145 43 1 0.000006220 -0.000009208 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076322 RMS 0.000017423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065173 RMS 0.000009657 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= -1.49D-07 DEPred=-2.20D-07 R= 6.77D-01 Trust test= 6.77D-01 RLast= 4.79D-03 DXMaxT set to 1.40D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00385 0.00873 0.01145 0.01180 Eigenvalues --- 0.01306 0.01464 0.01558 0.01701 0.01753 Eigenvalues --- 0.01785 0.01828 0.01974 0.02017 0.02057 Eigenvalues --- 0.02065 0.02067 0.02122 0.02127 0.02136 Eigenvalues --- 0.02170 0.02171 0.02184 0.02202 0.02206 Eigenvalues --- 0.02232 0.02280 0.02289 0.02329 0.02385 Eigenvalues --- 0.02445 0.02502 0.02510 0.03250 0.03838 Eigenvalues --- 0.04515 0.05506 0.06202 0.07026 0.07445 Eigenvalues --- 0.07953 0.08472 0.09383 0.11777 0.12916 Eigenvalues --- 0.15774 0.15873 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16048 0.16212 Eigenvalues --- 0.16227 0.17696 0.20216 0.22035 0.22141 Eigenvalues --- 0.22940 0.23031 0.23238 0.23572 0.23725 Eigenvalues --- 0.23835 0.24014 0.24497 0.24860 0.24984 Eigenvalues --- 0.25027 0.25131 0.25179 0.25840 0.25984 Eigenvalues --- 0.27096 0.27894 0.30292 0.32498 0.34181 Eigenvalues --- 0.34330 0.34397 0.34957 0.35110 0.35306 Eigenvalues --- 0.35357 0.35379 0.35440 0.35520 0.35616 Eigenvalues --- 0.35787 0.35869 0.36029 0.36139 0.37702 Eigenvalues --- 0.39712 0.41039 0.41596 0.42006 0.42359 Eigenvalues --- 0.43144 0.44157 0.44383 0.45383 0.45574 Eigenvalues --- 0.46484 0.46598 0.46709 0.46822 0.48052 Eigenvalues --- 0.48770 0.49449 0.51458 0.52031 0.52593 Eigenvalues --- 0.53718 0.53950 0.54423 0.55815 0.56759 Eigenvalues --- 0.59679 0.64868 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.13312379D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97549 0.31528 -0.12385 -0.15214 -0.01767 RFO-DIIS coefs: 0.00169 0.00273 -0.00153 Iteration 1 RMS(Cart)= 0.00064405 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34959 -0.00001 0.00002 -0.00006 -0.00004 3.34955 R2 3.17959 0.00001 -0.00004 -0.00001 -0.00005 3.17954 R3 2.54918 0.00001 -0.00002 0.00004 0.00002 2.54920 R4 2.59927 -0.00002 -0.00005 0.00004 -0.00001 2.59927 R5 1.82750 0.00003 -0.00006 0.00007 0.00001 1.82751 R6 2.66100 -0.00003 0.00016 -0.00017 -0.00001 2.66099 R7 2.56887 -0.00001 0.00004 -0.00004 -0.00000 2.56887 R8 2.49646 0.00000 -0.00002 0.00006 0.00004 2.49649 R9 2.55578 -0.00001 -0.00001 0.00003 0.00001 2.55579 R10 2.49614 0.00000 -0.00002 0.00001 -0.00000 2.49614 R11 2.54521 -0.00000 0.00000 -0.00003 -0.00003 2.54519 R12 2.72479 -0.00000 0.00001 0.00001 0.00002 2.72481 R13 2.53798 0.00001 -0.00002 0.00004 0.00002 2.53800 R14 2.52646 -0.00002 0.00006 -0.00009 -0.00003 2.52643 R15 2.19739 -0.00002 0.00002 -0.00002 -0.00001 2.19739 R16 2.04437 0.00000 -0.00002 0.00003 0.00001 2.04438 R17 2.04138 0.00001 -0.00002 0.00003 0.00001 2.04139 R18 2.93028 -0.00000 -0.00001 0.00002 0.00001 2.93028 R19 2.05558 0.00001 -0.00001 0.00002 0.00002 2.05559 R20 2.06464 0.00001 -0.00003 0.00004 0.00001 2.06466 R21 2.95446 0.00000 -0.00008 -0.00001 -0.00009 2.95437 R22 2.79544 -0.00000 -0.00002 0.00002 0.00000 2.79544 R23 2.64302 0.00003 -0.00005 0.00006 0.00002 2.64303 R24 2.63855 -0.00003 0.00006 -0.00004 0.00001 2.63856 R25 2.62166 0.00001 0.00001 0.00000 0.00001 2.62167 R26 2.04757 0.00000 -0.00001 0.00002 0.00001 2.04759 R27 2.63843 -0.00003 0.00006 -0.00011 -0.00005 2.63838 R28 2.61928 0.00000 -0.00001 0.00005 0.00004 2.61932 R29 2.06036 0.00001 -0.00001 0.00003 0.00001 2.06037 R30 2.58889 0.00004 -0.00007 0.00011 0.00005 2.58894 R31 2.60937 0.00001 -0.00002 0.00001 -0.00001 2.60936 R32 2.05074 0.00001 -0.00000 0.00001 0.00001 2.05075 R33 2.65866 0.00002 -0.00003 0.00008 0.00005 2.65871 R34 2.04423 0.00000 -0.00001 0.00002 0.00001 2.04424 R35 2.78010 -0.00001 0.00003 -0.00006 -0.00004 2.78007 R36 2.64892 -0.00001 0.00002 -0.00003 -0.00001 2.64891 R37 2.65043 -0.00000 0.00001 -0.00003 -0.00002 2.65041 R38 2.61958 -0.00000 0.00001 -0.00000 0.00001 2.61959 R39 2.04930 0.00001 -0.00003 0.00004 0.00001 2.04931 R40 2.64872 -0.00001 0.00001 -0.00002 -0.00002 2.64871 R41 2.04907 0.00001 -0.00002 0.00002 0.00000 2.04907 R42 2.65042 -0.00001 0.00002 -0.00003 -0.00001 2.65041 R43 2.70207 0.00002 -0.00004 0.00006 0.00003 2.70210 R44 2.61740 0.00001 -0.00001 0.00002 0.00002 2.61741 R45 2.04942 0.00000 -0.00002 0.00002 0.00000 2.04943 R46 2.04865 0.00000 -0.00001 0.00002 0.00001 2.04865 A1 1.55394 -0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.90769 -0.00001 0.00003 -0.00006 -0.00003 1.90765 A3 1.78767 0.00000 -0.00008 0.00011 0.00003 1.78770 A4 1.78573 -0.00001 -0.00007 0.00009 0.00003 1.78576 A5 1.91554 0.00001 0.00002 -0.00002 0.00000 1.91555 A6 2.11332 -0.00000 -0.00003 0.00006 0.00003 2.11335 A7 2.25383 -0.00001 -0.00000 -0.00003 -0.00003 2.25380 A8 1.95769 -0.00000 0.00003 -0.00004 -0.00001 1.95768 A9 2.01038 0.00001 0.00009 -0.00013 -0.00004 2.01034 A10 2.15145 -0.00000 -0.00005 0.00006 0.00001 2.15145 A11 2.12134 -0.00000 -0.00004 0.00007 0.00003 2.12137 A12 1.92544 -0.00001 0.00004 -0.00006 -0.00002 1.92542 A13 2.21624 -0.00000 0.00003 -0.00002 0.00002 2.21626 A14 2.14150 0.00001 -0.00007 0.00007 0.00001 2.14151 A15 1.95755 -0.00000 0.00000 -0.00002 -0.00002 1.95753 A16 1.87881 0.00000 -0.00001 0.00001 -0.00001 1.87881 A17 1.90752 -0.00000 0.00004 -0.00007 -0.00003 1.90748 A18 1.92155 -0.00000 0.00006 -0.00004 0.00003 1.92157 A19 1.88479 0.00000 -0.00002 0.00006 0.00003 1.88483 A20 1.91353 0.00000 -0.00008 0.00007 -0.00000 1.91352 A21 1.83556 0.00000 -0.00003 0.00002 -0.00000 1.83556 A22 1.95610 0.00000 0.00012 -0.00013 -0.00000 1.95610 A23 1.95646 0.00002 -0.00023 0.00028 0.00005 1.95651 A24 1.93390 -0.00001 0.00004 -0.00005 -0.00001 1.93389 A25 1.93049 -0.00001 -0.00002 -0.00004 -0.00006 1.93043 A26 1.85316 -0.00001 0.00011 -0.00008 0.00003 1.85319 A27 2.09255 0.00002 0.00012 -0.00008 0.00004 2.09259 A28 2.13065 -0.00003 -0.00007 0.00007 0.00000 2.13065 A29 2.05878 0.00000 -0.00005 0.00001 -0.00004 2.05875 A30 2.07331 -0.00001 0.00008 -0.00008 0.00000 2.07331 A31 2.13708 0.00002 -0.00003 0.00009 0.00006 2.13714 A32 2.07145 -0.00001 -0.00004 -0.00002 -0.00006 2.07139 A33 2.06345 0.00000 -0.00003 0.00003 -0.00000 2.06344 A34 2.08976 -0.00001 0.00009 -0.00009 -0.00000 2.08976 A35 2.12896 0.00001 -0.00006 0.00008 0.00001 2.12898 A36 2.07933 0.00000 -0.00003 0.00007 0.00004 2.07937 A37 2.06088 0.00000 -0.00002 0.00000 -0.00002 2.06085 A38 2.14184 -0.00001 0.00005 -0.00007 -0.00002 2.14183 A39 2.06959 -0.00000 0.00006 -0.00014 -0.00008 2.06951 A40 2.04529 -0.00001 -0.00001 -0.00003 -0.00004 2.04525 A41 2.08449 0.00002 0.00003 -0.00005 -0.00001 2.08448 A42 2.15281 -0.00000 -0.00002 0.00008 0.00006 2.15287 A43 2.22968 0.00002 -0.00003 0.00008 0.00004 2.22972 A44 2.04141 -0.00000 0.00000 0.00000 0.00001 2.04142 A45 2.01210 -0.00002 0.00003 -0.00008 -0.00005 2.01204 A46 1.96704 0.00001 -0.00002 0.00004 0.00002 1.96706 A47 2.19059 0.00002 -0.00002 0.00006 0.00004 2.19063 A48 2.12422 -0.00002 0.00004 -0.00009 -0.00005 2.12417 A49 1.95090 -0.00001 0.00004 -0.00003 0.00001 1.95092 A50 2.09871 0.00000 -0.00004 0.00001 -0.00003 2.09868 A51 2.23354 0.00001 -0.00000 0.00002 0.00002 2.23356 A52 1.99514 0.00000 -0.00004 0.00003 -0.00002 1.99513 A53 2.10084 -0.00001 0.00003 -0.00005 -0.00002 2.10082 A54 2.18715 0.00001 0.00002 0.00003 0.00004 2.18719 A55 2.12210 -0.00000 -0.00001 0.00001 -0.00000 2.12210 A56 2.08023 0.00000 0.00000 -0.00000 0.00000 2.08024 A57 2.08085 -0.00000 0.00000 -0.00000 0.00000 2.08085 A58 2.10471 0.00000 0.00000 -0.00000 -0.00000 2.10471 A59 2.10955 -0.00000 0.00003 -0.00002 0.00001 2.10956 A60 2.06891 0.00000 -0.00003 0.00002 -0.00001 2.06890 A61 2.08922 0.00000 -0.00002 0.00003 0.00001 2.08923 A62 2.09883 -0.00000 -0.00001 0.00000 -0.00000 2.09883 A63 2.09513 -0.00000 0.00003 -0.00003 -0.00000 2.09512 A64 2.09739 -0.00001 0.00003 -0.00004 -0.00001 2.09738 A65 2.09235 0.00000 -0.00002 0.00003 0.00001 2.09236 A66 2.09344 0.00000 -0.00001 0.00001 -0.00000 2.09344 A67 2.08823 0.00000 -0.00002 0.00003 0.00000 2.08823 A68 2.09458 -0.00000 0.00003 -0.00004 -0.00001 2.09457 A69 2.10038 0.00000 -0.00001 0.00001 0.00000 2.10038 A70 2.10596 -0.00000 0.00001 -0.00001 0.00000 2.10596 A71 2.07977 0.00000 0.00001 -0.00000 0.00001 2.07978 A72 2.09746 0.00000 -0.00003 0.00002 -0.00001 2.09745 A73 3.14198 0.00000 -0.00005 0.00005 0.00000 3.14199 A74 3.14031 0.00007 0.00037 0.00110 0.00147 3.14178 D1 -0.00686 -0.00001 0.00012 -0.00037 -0.00025 -0.00711 D2 3.07980 -0.00000 0.00014 -0.00018 -0.00004 3.07976 D3 0.00143 0.00001 -0.00017 0.00047 0.00030 0.00173 D4 3.13533 0.00000 -0.00001 0.00012 0.00011 3.13544 D5 -2.88505 0.00000 0.00072 -0.00015 0.00057 -2.88448 D6 -0.78246 -0.00000 0.00081 -0.00027 0.00055 -0.78191 D7 1.29948 0.00000 0.00088 -0.00026 0.00061 1.30010 D8 0.00192 0.00001 -0.00007 0.00033 0.00026 0.00219 D9 3.13604 -0.00000 0.00003 -0.00009 -0.00005 3.13599 D10 -0.00434 -0.00000 0.00006 -0.00019 -0.00014 -0.00448 D11 3.13926 -0.00001 0.00009 -0.00019 -0.00010 3.13916 D12 -0.00391 0.00001 -0.00001 0.00018 0.00017 -0.00374 D13 -3.11469 0.00001 0.00005 0.00015 0.00020 -3.11449 D14 0.00122 -0.00001 0.00005 -0.00033 -0.00027 0.00094 D15 -3.13304 0.00000 -0.00005 0.00009 0.00004 -3.13301 D16 0.00547 -0.00000 -0.00003 0.00001 -0.00002 0.00545 D17 -3.13803 -0.00000 -0.00006 0.00001 -0.00005 -3.13808 D18 3.11305 -0.00000 -0.00010 0.00005 -0.00005 3.11299 D19 -0.03046 -0.00000 -0.00013 0.00005 -0.00009 -0.03054 D20 1.78109 0.00000 -0.00002 0.00002 -0.00000 1.78109 D21 -0.33527 0.00000 -0.00009 0.00007 -0.00002 -0.33529 D22 -2.41243 0.00000 -0.00002 0.00002 0.00001 -2.41243 D23 -1.32311 -0.00000 0.00006 -0.00002 0.00003 -1.32308 D24 2.84372 0.00000 -0.00001 0.00003 0.00002 2.84373 D25 0.76655 -0.00000 0.00006 -0.00002 0.00004 0.76659 D26 0.01058 0.00000 -0.00004 0.00016 0.00012 0.01070 D27 -3.07845 -0.00000 -0.00005 -0.00003 -0.00008 -3.07853 D28 -0.00964 0.00000 -0.00010 0.00021 0.00011 -0.00952 D29 -3.14109 0.00000 -0.00005 0.00002 -0.00003 -3.14111 D30 1.14130 -0.00001 0.00005 -0.00007 -0.00002 1.14129 D31 -0.97587 -0.00001 -0.00010 0.00010 -0.00000 -0.97587 D32 -3.02615 0.00001 -0.00024 0.00026 0.00001 -3.02614 D33 -3.05028 -0.00001 0.00008 -0.00010 -0.00002 -3.05030 D34 1.11573 -0.00001 -0.00007 0.00006 -0.00000 1.11573 D35 -0.93455 0.00001 -0.00021 0.00022 0.00001 -0.93454 D36 -0.96158 -0.00000 0.00002 -0.00000 0.00001 -0.96157 D37 -3.07875 -0.00000 -0.00014 0.00016 0.00003 -3.07873 D38 1.15415 0.00001 -0.00028 0.00032 0.00004 1.15419 D39 -0.04249 0.00000 0.00001 0.00005 0.00006 -0.04243 D40 -3.13043 0.00001 0.00001 0.00002 0.00003 -3.13040 D41 2.00201 0.00000 0.00008 -0.00003 0.00004 2.00205 D42 -1.08592 0.00001 0.00008 -0.00006 0.00001 -1.08591 D43 -2.18413 -0.00001 0.00014 -0.00016 -0.00002 -2.18415 D44 1.01112 -0.00001 0.00014 -0.00019 -0.00005 1.01107 D45 0.11459 -0.00000 -0.00006 -0.00013 -0.00020 0.11439 D46 -3.02490 -0.00000 -0.00010 -0.00008 -0.00017 -3.02507 D47 -1.92792 -0.00001 0.00012 -0.00031 -0.00019 -1.92811 D48 1.21577 -0.00001 0.00009 -0.00026 -0.00016 1.21561 D49 2.25600 0.00001 0.00002 -0.00018 -0.00015 2.25585 D50 -0.88349 0.00001 -0.00001 -0.00012 -0.00013 -0.88362 D51 -3.11162 0.00000 -0.00013 0.00005 -0.00008 -3.11170 D52 -0.02653 -0.00000 0.00002 -0.00007 -0.00005 -0.02658 D53 -0.02150 -0.00000 -0.00013 0.00008 -0.00005 -0.02156 D54 3.06359 -0.00000 0.00002 -0.00004 -0.00002 3.06357 D55 0.05189 0.00000 0.00036 -0.00025 0.00011 0.05200 D56 -3.12687 -0.00000 0.00027 -0.00015 0.00012 -3.12675 D57 -3.03704 0.00000 0.00035 -0.00027 0.00008 -3.03696 D58 0.06739 -0.00000 0.00026 -0.00018 0.00009 0.06747 D59 3.13895 -0.00000 0.00011 -0.00026 -0.00015 3.13879 D60 -0.05123 0.00000 -0.00009 0.00010 0.00001 -0.05122 D61 0.05170 0.00000 -0.00004 -0.00015 -0.00019 0.05151 D62 -3.13848 0.00000 -0.00024 0.00021 -0.00002 -3.13850 D63 -3.10977 0.00000 -0.00001 0.00018 0.00017 -3.10960 D64 0.08163 0.00000 0.00000 0.00015 0.00015 0.08178 D65 0.08112 -0.00000 0.00019 -0.00019 0.00000 0.08113 D66 -3.01066 -0.00000 0.00020 -0.00022 -0.00002 -3.01068 D67 -0.03577 -0.00000 -0.00007 0.00010 0.00002 -0.03575 D68 3.05358 0.00000 -0.00009 0.00014 0.00005 3.05363 D69 3.06540 -0.00000 -0.00025 0.00018 -0.00007 3.06533 D70 -0.03824 0.00000 -0.00016 0.00009 -0.00007 -0.03831 D71 0.07525 0.00000 -0.00021 0.00006 -0.00014 0.07510 D72 -3.12592 0.00001 -0.00020 0.00028 0.00008 -3.12583 D73 -3.06842 -0.00000 -0.00018 0.00001 -0.00017 -3.06859 D74 0.01360 0.00000 -0.00016 0.00022 0.00006 0.01366 D75 0.00431 -0.00001 0.00019 -0.00050 -0.00030 0.00400 D76 3.13518 -0.00001 0.00014 -0.00030 -0.00016 3.13502 D77 -3.12885 -0.00000 0.00002 -0.00012 -0.00010 -3.12895 D78 0.00202 0.00000 -0.00003 0.00008 0.00004 0.00206 D79 -3.06561 -0.00001 -0.00054 -0.00031 -0.00085 -3.06646 D80 0.07566 -0.00001 -0.00054 -0.00027 -0.00081 0.07485 D81 0.08731 -0.00001 -0.00048 -0.00052 -0.00100 0.08631 D82 -3.05460 -0.00001 -0.00049 -0.00048 -0.00097 -3.05557 D83 -3.13896 0.00000 -0.00001 0.00002 0.00001 -3.13896 D84 0.00892 -0.00000 -0.00005 -0.00001 -0.00006 0.00886 D85 0.00295 -0.00000 -0.00001 -0.00002 -0.00003 0.00292 D86 -3.13236 -0.00000 -0.00005 -0.00005 -0.00009 -3.13245 D87 3.13920 -0.00000 0.00001 -0.00001 -0.00000 3.13919 D88 -0.00096 -0.00000 0.00001 -0.00002 -0.00001 -0.00097 D89 -0.00271 0.00000 0.00000 0.00002 0.00003 -0.00268 D90 3.14032 0.00000 0.00001 0.00001 0.00002 3.14035 D91 -0.00104 0.00000 0.00001 0.00002 0.00003 -0.00101 D92 -3.14065 -0.00000 -0.00001 -0.00000 -0.00002 -3.14067 D93 3.13441 0.00000 0.00005 0.00005 0.00009 3.13450 D94 -0.00521 0.00000 0.00002 0.00002 0.00005 -0.00516 D95 -0.00115 -0.00000 -0.00001 -0.00002 -0.00003 -0.00118 D96 3.14113 -0.00000 -0.00002 -0.00006 -0.00008 3.14105 D97 3.13847 -0.00000 0.00001 0.00000 0.00002 3.13849 D98 -0.00243 -0.00000 -0.00000 -0.00003 -0.00004 -0.00246 D99 0.00138 0.00000 0.00001 0.00002 0.00003 0.00141 D100 -3.14104 0.00000 0.00001 -0.00000 0.00001 -3.14103 D101 -3.14090 0.00000 0.00002 0.00006 0.00008 -3.14082 D102 -0.00014 0.00000 0.00003 0.00003 0.00006 -0.00008 D103 0.00056 -0.00000 -0.00001 -0.00002 -0.00003 0.00053 D104 3.14070 -0.00000 -0.00001 -0.00001 -0.00002 3.14067 D105 -3.14020 0.00000 -0.00001 0.00000 -0.00001 -3.14021 D106 -0.00006 0.00000 -0.00002 0.00001 -0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003838 0.000006 NO RMS Displacement 0.000644 0.000004 NO Predicted change in Energy=-1.009304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181253 5.355756 7.720117 2 9 0 -0.338142 7.437545 1.424550 3 9 0 2.934926 10.161459 4.812926 4 8 0 2.696456 5.929825 5.036254 5 1 0 1.749956 5.740453 4.977008 6 7 0 5.194253 6.066218 1.657664 7 7 0 4.922161 8.134264 2.535166 8 7 0 4.744686 7.187180 3.484220 9 7 0 1.866722 7.728543 8.746857 10 7 0 -0.074988 9.140636 15.962286 11 6 0 5.189304 7.411485 1.462319 12 6 0 4.906422 5.964504 2.942996 13 6 0 4.394193 7.544710 4.836410 14 6 0 2.887704 7.321860 5.128492 15 6 0 2.001992 8.105668 4.106076 16 6 0 1.188854 7.406313 3.208367 17 6 0 0.439618 8.123695 2.287122 18 6 0 0.427903 9.519715 2.270152 19 6 0 1.260272 10.212221 3.135499 20 6 0 2.036824 9.498162 4.009572 21 6 0 2.533856 7.844812 6.466249 22 6 0 2.184414 7.123523 7.590651 23 6 0 1.760250 5.503764 9.342397 24 6 0 1.635285 6.850902 9.728468 25 6 0 1.271258 7.319561 11.074618 26 6 0 1.110018 6.427675 12.143930 27 6 0 0.763599 6.891631 13.403437 28 6 0 0.574044 8.264966 13.609833 29 6 0 0.735399 9.166320 12.547464 30 6 0 1.081386 8.691920 11.293002 31 6 0 0.216010 8.747658 14.907292 32 1 0 5.394610 7.873021 0.505651 33 1 0 4.807442 5.054577 3.516749 34 1 0 1.160834 6.323772 3.171318 35 1 0 -0.276017 10.018943 1.603800 36 1 0 2.544595 8.922675 6.591873 37 1 0 1.612734 4.620861 9.949799 38 1 0 1.258544 5.362207 12.007023 39 1 0 0.641126 6.196934 14.226935 40 1 0 0.588598 10.228450 12.710218 41 1 0 1.207486 9.380925 10.465570 42 1 0 4.651405 8.592138 4.977784 43 1 0 4.967753 6.928550 5.532889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093332 0.000000 3 F 5.666970 5.441854 0.000000 4 O 2.792510 4.952415 4.244227 0.000000 5 H 2.803330 4.456482 4.579997 0.967075 0.000000 6 N 6.807074 5.704584 5.641918 4.203863 4.794512 7 N 6.489714 5.421224 3.639617 4.008585 4.664312 8 N 5.279027 5.489997 3.726530 2.860944 3.645525 9 N 2.604466 7.652600 4.747204 4.206236 4.263555 10 N 9.346084 14.639520 11.593527 11.720426 11.643367 11 C 7.241162 5.527636 4.885810 4.602457 5.193698 12 C 5.533354 5.655173 4.999786 3.044155 3.761739 13 C 4.243158 5.835004 2.996229 2.351617 3.204232 14 C 3.328837 4.913110 2.857470 1.408135 1.954039 15 C 4.544826 3.621215 2.365645 2.466132 2.533039 16 C 5.054259 2.348338 3.635135 2.791783 2.493595 17 C 6.341309 1.348979 4.093742 4.179008 3.825220 18 C 7.079189 2.374300 3.628044 5.068034 4.832982 19 C 6.741822 3.630578 2.370824 4.900449 4.860828 20 C 5.563140 4.070497 1.375474 3.771235 3.890835 21 C 2.809255 5.816611 2.874227 2.395517 2.694563 22 C 1.772504 6.669535 4.184265 2.865667 2.988774 23 C 1.682541 8.416357 6.602279 4.427288 4.371814 24 C 2.562619 8.555327 6.067240 4.898095 4.880842 25 C 3.992154 9.784064 7.074811 6.358018 6.316928 26 C 4.676182 10.863798 8.427042 7.299568 7.228179 27 C 6.055476 12.041827 9.444750 8.641225 8.561707 28 C 6.762794 12.247361 9.303549 9.135852 9.070922 29 C 6.317766 11.307536 8.102548 8.410643 8.371242 30 C 5.010510 10.048625 6.898300 7.027412 7.003566 31 C 8.186737 13.557574 10.549292 10.560786 10.488414 32 H 8.289198 5.822239 5.462565 5.619823 6.150153 33 H 4.965468 6.044242 5.591657 2.744306 3.457022 34 H 4.761290 2.557072 4.535429 2.447716 1.986917 35 H 8.074207 2.588360 4.541911 6.110501 5.812794 36 H 3.758705 6.100575 2.202633 3.376413 3.655924 37 H 2.415526 9.188008 7.670324 5.199112 5.099114 38 H 4.385088 10.901613 8.808978 7.140127 7.057313 39 H 6.739306 12.899579 10.469123 9.421483 9.327327 40 H 7.154076 11.662517 8.238748 9.044942 9.016286 41 H 4.968674 9.375806 5.962018 6.603378 6.608451 42 H 4.908788 6.233309 2.331576 3.303506 4.068233 43 H 3.875852 6.729788 3.886185 2.530393 3.474881 6 7 8 9 10 6 N 0.000000 7 N 2.262931 0.000000 8 N 2.189742 1.352467 0.000000 9 N 8.005775 6.934365 6.022549 0.000000 10 N 15.551178 14.362167 13.518409 7.604384 0.000000 11 C 1.359385 1.320899 2.082325 8.012775 15.522621 12 C 1.321086 2.207811 1.346855 6.785014 14.296999 13 C 3.595895 2.433526 1.441906 4.659774 12.095688 14 C 4.352407 3.394754 2.483979 3.781582 11.377899 15 C 4.510500 3.316016 2.958496 4.658043 12.081172 16 C 4.499307 3.862731 3.573242 5.589116 12.933199 17 C 5.218811 4.489412 4.565492 6.627288 13.722576 18 C 5.917760 4.710421 5.054632 6.872133 13.706609 19 C 5.903350 4.252968 4.627485 6.166342 12.940544 20 C 5.222937 3.515574 3.598492 5.059876 12.143103 21 C 5.776123 4.608818 3.769981 2.379024 9.932771 22 C 6.736271 5.837361 4.839610 1.343053 8.902692 23 C 8.435867 7.953340 6.786678 2.305569 7.772893 24 C 8.855498 8.012126 6.983702 1.336929 6.857726 25 C 10.278121 9.322825 8.348435 2.437276 5.386835 26 C 11.259369 10.477272 9.422221 3.715503 4.831587 27 C 12.580747 11.702867 10.692394 4.858091 3.508412 28 C 13.001353 11.898381 11.003815 5.060367 2.592696 29 C 12.168802 10.901386 10.106126 4.218022 3.509757 30 C 10.800451 9.579261 8.755633 2.833321 4.831227 31 C 14.405751 13.251174 12.386710 6.458669 1.162808 32 H 2.152166 2.100092 3.124844 8.965732 16.444784 33 H 2.151566 3.234367 2.133774 6.569014 13.979463 34 H 4.315779 4.222576 3.699646 5.792952 13.155639 35 H 6.749133 5.607184 6.063194 7.801316 14.386729 36 H 6.287006 4.767733 4.184478 2.555273 9.732130 37 H 9.147449 8.847208 7.628816 3.342046 7.708877 38 H 11.094804 10.527225 9.387327 4.074078 5.630181 39 H 13.369166 12.600713 11.542345 5.820581 3.491368 40 H 12.676561 11.255979 10.566052 4.857095 3.492797 41 H 10.220607 8.845580 8.127949 2.473648 5.649457 42 H 4.206917 2.499868 2.052643 4.765098 11.970753 43 H 3.976466 3.231434 2.076943 4.537177 11.793849 11 12 13 14 15 11 C 0.000000 12 C 2.089540 0.000000 13 C 3.469069 2.518818 0.000000 14 C 4.329690 3.270173 1.550640 0.000000 15 C 4.198845 3.791181 2.563336 1.563386 0.000000 16 C 4.364895 3.996192 3.597761 2.565172 1.398633 17 C 4.873095 5.004459 4.740544 3.835290 2.397901 18 C 5.269551 5.757550 5.120331 4.364780 2.801411 19 C 5.106950 5.601300 4.453108 3.869721 2.435104 20 C 4.558601 4.675351 3.171250 2.590804 1.396268 21 C 5.681416 4.645207 2.491444 1.479284 2.433381 22 C 6.831452 5.509387 3.556173 2.568303 3.624934 23 C 8.803036 7.145839 5.604198 4.725846 5.852128 24 C 9.015238 7.584766 5.659079 4.790630 5.772365 25 C 10.380550 9.009654 6.979875 6.161925 7.050710 26 C 11.476291 9.964156 8.089093 7.292195 8.259441 27 C 12.745486 11.289082 9.327469 8.554042 9.457718 28 C 13.022717 11.740658 9.596107 8.841698 9.611754 29 C 12.074649 10.949651 8.687735 7.942014 8.601527 30 C 10.731115 9.580830 7.346997 6.568184 7.269327 31 C 14.397441 13.148775 10.969365 10.236981 10.966683 32 H 1.081841 3.133914 4.456916 5.287629 4.952479 33 H 3.149844 1.080258 2.848340 3.379893 4.186527 34 H 4.509142 3.769699 3.836383 2.794421 2.180934 35 H 6.057110 6.714879 6.195358 5.450399 3.887330 36 H 5.965777 5.257690 2.898526 2.195864 2.672284 37 H 9.623759 7.858056 6.513996 5.671503 6.815020 38 H 11.438584 9.789095 8.124857 7.335434 8.396681 39 H 13.605016 12.065407 10.202155 9.438974 10.388792 40 H 12.474655 11.498847 9.147780 8.439001 8.974138 41 H 10.039526 9.052247 6.724153 5.962154 6.534576 42 H 3.747235 3.333145 1.087773 2.178752 2.831240 43 H 4.105100 2.764180 1.092569 2.155187 3.495303 16 17 18 19 20 16 C 0.000000 17 C 1.387329 0.000000 18 C 2.434289 1.396173 0.000000 19 C 2.807762 2.398990 1.386084 0.000000 20 C 2.395165 2.721591 2.369531 1.370006 0.000000 21 C 3.551776 4.682810 4.984734 4.280249 3.002643 22 C 4.502835 5.672043 6.093831 5.499315 4.299397 23 C 6.447676 7.641009 8.241339 7.806736 6.668638 24 C 6.558926 7.643510 8.012916 7.409881 6.314664 25 C 7.867161 8.863314 9.114305 8.449687 7.432850 26 C 8.989340 10.024100 10.369064 9.772266 8.743834 27 C 10.216908 11.189076 11.444194 10.802942 9.831572 28 C 10.454941 11.324391 11.409826 10.675879 9.789051 29 C 9.514304 10.317421 10.287983 9.484434 8.642883 30 C 8.186921 9.046581 9.084279 8.299890 7.389942 31 C 11.815688 12.637564 12.662476 11.908423 11.074246 32 H 5.021043 5.271472 5.522069 5.429614 5.117936 33 H 4.326655 5.478079 6.377446 6.271288 5.259718 34 H 1.083537 2.131121 3.400491 3.889885 3.398055 35 H 3.397987 2.137997 1.090301 2.177991 3.377601 36 H 3.947848 4.858001 4.849136 3.906269 2.693936 37 H 7.306526 8.506624 9.185836 8.821690 7.697675 38 H 9.033249 10.137698 10.619864 10.110716 9.037204 39 H 11.098263 12.095955 12.411728 11.812105 10.827769 40 H 9.930254 10.634525 10.465329 9.598263 8.850532 41 H 7.521066 8.310070 8.233583 7.377247 6.510104 42 H 4.065253 5.019786 5.101926 4.185507 2.931612 43 H 4.462257 5.698015 6.161966 5.502307 4.184942 21 22 23 24 25 21 C 0.000000 22 C 1.380814 0.000000 23 C 3.788298 2.423252 0.000000 24 C 3.526664 2.223989 1.406929 0.000000 25 C 4.806985 3.606981 2.556721 1.471148 0.000000 26 C 6.022595 4.729787 3.020761 2.507884 1.401744 27 C 7.222669 5.988404 4.405852 3.777154 2.421620 28 C 7.419447 6.334568 5.219419 4.265069 2.794140 29 C 6.477808 5.553617 4.973640 3.757352 2.422177 30 C 5.111243 4.169406 3.798692 2.478694 1.402538 31 C 8.799929 7.748914 6.623865 5.694932 4.224027 32 H 6.611614 7.814367 9.844290 10.011873 11.358319 33 H 4.653402 5.268537 6.589789 7.202417 8.646162 34 H 3.880119 4.606281 6.254113 6.595391 7.966551 35 H 6.022096 7.090808 9.187988 8.927474 9.968808 36 H 1.085212 2.089075 4.457526 3.867469 4.928120 37 H 4.835023 3.486505 1.081765 2.241111 2.943604 38 H 6.204025 4.843946 2.715139 2.747719 2.168127 39 H 8.156358 6.876087 5.058817 4.653196 3.405064 40 H 6.960812 6.196545 5.919261 4.625389 3.406296 41 H 4.484804 3.783571 4.074242 2.669709 2.150402 42 H 2.694075 3.882003 6.078378 5.890490 7.086341 43 H 2.763070 3.466897 5.179812 5.358568 6.672910 26 27 28 29 30 26 C 0.000000 27 C 1.386225 0.000000 28 C 2.410763 1.401635 0.000000 29 C 2.793449 2.430575 1.402535 0.000000 30 C 2.419029 2.792125 2.409853 1.385076 0.000000 31 C 3.717222 2.450769 1.429887 2.452312 3.716863 32 H 12.485844 13.739079 13.968217 12.976368 11.646521 33 H 9.486020 10.838544 11.406078 10.725752 9.358625 34 H 8.973357 10.255561 10.633681 9.806793 8.460272 35 H 11.221080 12.251218 12.163219 11.023326 9.873408 36 H 6.253669 7.327653 7.318977 6.229094 4.928980 37 H 2.886436 4.219603 5.268229 5.308369 4.319728 38 H 1.084447 2.129338 3.385787 3.877761 3.410015 39 H 2.147559 1.084321 2.159184 3.412736 3.876435 40 H 3.877944 3.412556 2.159812 1.084509 2.147619 41 H 3.398246 3.876169 3.396028 2.145508 1.084100 42 H 8.281302 9.433896 9.552183 8.541946 7.255135 43 H 7.670649 8.923105 9.291272 8.492626 7.168838 31 32 33 34 35 31 C 0.000000 32 H 15.329389 0.000000 33 H 12.824373 4.165946 0.000000 34 H 12.020857 5.237443 3.876587 0.000000 35 H 13.373151 6.161731 7.358387 4.263326 0.000000 36 H 8.637079 6.801945 5.434983 4.513235 5.834255 37 H 6.599851 10.680405 7.195720 7.003708 10.117429 38 H 4.578178 12.477692 9.207283 8.888411 11.500745 39 H 2.673912 14.617747 11.548646 11.068552 13.220909 40 H 2.675575 13.326562 11.361667 10.323013 11.141992 41 H 4.594883 10.908977 8.942207 7.909139 9.007709 42 H 10.876215 4.590148 3.830575 4.537939 6.139954 43 H 10.666192 5.132967 2.757225 4.520554 7.244681 36 37 38 39 40 36 H 0.000000 37 H 5.536211 0.000000 38 H 6.607171 2.215224 0.000000 39 H 8.327486 4.660678 2.450710 0.000000 40 H 6.554779 6.333548 4.962221 4.307704 0.000000 41 H 4.123516 4.805045 4.304507 4.960487 2.477855 42 H 2.674544 7.051630 8.447139 10.361763 8.886757 43 H 3.312050 6.007551 7.624046 9.738655 9.032187 41 42 43 41 H 0.000000 42 H 6.526757 0.000000 43 H 6.669715 1.782061 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150856 0.0583460 0.0551649 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5508073646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000529 -0.000393 0.000270 Rot= 1.000000 0.000007 -0.000004 -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= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1713 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2157 431. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801555 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015813 0.000011494 -0.000014600 2 9 -0.000007326 0.000005679 0.000001833 3 9 -0.000004622 -0.000012121 -0.000003852 4 8 0.000021792 0.000027464 -0.000000856 5 1 -0.000020945 -0.000004015 0.000004939 6 7 -0.000016343 -0.000003761 -0.000007879 7 7 -0.000017768 0.000021696 0.000013379 8 7 0.000004704 0.000011691 -0.000021207 9 7 -0.000009693 0.000002255 0.000013686 10 7 -0.000010048 -0.000006150 -0.000016281 11 6 0.000011354 -0.000032406 0.000030209 12 6 0.000008220 0.000002166 -0.000005927 13 6 0.000000384 0.000016426 -0.000006831 14 6 0.000004936 -0.000068865 0.000017924 15 6 -0.000012593 0.000056215 -0.000004207 16 6 -0.000010954 -0.000021771 -0.000001091 17 6 0.000014959 0.000012675 0.000009990 18 6 -0.000004901 -0.000012539 -0.000005794 19 6 -0.000014913 0.000002785 -0.000020425 20 6 0.000022349 -0.000015148 0.000032471 21 6 0.000006910 0.000015304 -0.000017837 22 6 -0.000008300 -0.000018905 -0.000009077 23 6 -0.000010898 -0.000010645 0.000017782 24 6 0.000006398 0.000010808 -0.000010766 25 6 0.000006746 -0.000003077 -0.000003664 26 6 -0.000006198 0.000008440 0.000011400 27 6 0.000003962 -0.000001100 -0.000016164 28 6 -0.000011592 0.000000887 -0.000007720 29 6 0.000001887 -0.000013224 -0.000001488 30 6 0.000006214 0.000007190 0.000005419 31 6 0.000030220 0.000009769 0.000029093 32 1 -0.000002960 -0.000000391 0.000000972 33 1 -0.000001739 -0.000006984 -0.000008044 34 1 -0.000002879 0.000002214 -0.000013680 35 1 0.000000903 0.000008407 0.000002014 36 1 0.000004418 0.000002622 0.000003319 37 1 0.000001559 -0.000001590 -0.000000119 38 1 -0.000001224 -0.000004048 -0.000001097 39 1 0.000000525 -0.000002307 0.000004127 40 1 0.000001935 0.000003532 0.000002604 41 1 0.000002417 -0.000000312 0.000000318 42 1 -0.000003642 0.000006140 -0.000001264 43 1 0.000000933 -0.000006500 -0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068865 RMS 0.000014013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031071 RMS 0.000007517 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= -6.73D-08 DEPred=-1.01D-07 R= 6.67D-01 Trust test= 6.67D-01 RLast= 2.76D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00250 0.00295 0.00860 0.01147 0.01179 Eigenvalues --- 0.01322 0.01472 0.01559 0.01703 0.01782 Eigenvalues --- 0.01790 0.01826 0.02015 0.02044 0.02063 Eigenvalues --- 0.02067 0.02099 0.02127 0.02134 0.02169 Eigenvalues --- 0.02171 0.02176 0.02199 0.02206 0.02224 Eigenvalues --- 0.02233 0.02280 0.02315 0.02333 0.02397 Eigenvalues --- 0.02466 0.02502 0.02527 0.03460 0.04487 Eigenvalues --- 0.05494 0.05931 0.06495 0.07073 0.07504 Eigenvalues --- 0.07834 0.08472 0.09409 0.11877 0.12939 Eigenvalues --- 0.15724 0.15883 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16052 0.16144 Eigenvalues --- 0.16305 0.17722 0.20068 0.22039 0.22135 Eigenvalues --- 0.22883 0.23000 0.23555 0.23574 0.23695 Eigenvalues --- 0.23855 0.24024 0.24390 0.24871 0.24986 Eigenvalues --- 0.25022 0.25093 0.25175 0.25767 0.25841 Eigenvalues --- 0.27159 0.27909 0.31188 0.33091 0.34209 Eigenvalues --- 0.34350 0.34928 0.35025 0.35061 0.35306 Eigenvalues --- 0.35360 0.35408 0.35440 0.35521 0.35644 Eigenvalues --- 0.35789 0.35878 0.36015 0.36615 0.37940 Eigenvalues --- 0.39806 0.41003 0.41641 0.41801 0.42358 Eigenvalues --- 0.43257 0.44171 0.44390 0.45400 0.45624 Eigenvalues --- 0.46535 0.46651 0.46722 0.46937 0.48384 Eigenvalues --- 0.48991 0.49497 0.51476 0.52108 0.52218 Eigenvalues --- 0.53690 0.53813 0.54292 0.55540 0.56820 Eigenvalues --- 0.60200 0.67151 1.26396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.54300381D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12201 0.11228 -0.14557 -0.09534 -0.01708 RFO-DIIS coefs: 0.02589 0.00074 -0.00527 0.00233 Iteration 1 RMS(Cart)= 0.00061320 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34955 -0.00001 -0.00003 -0.00001 -0.00004 3.34951 R2 3.17954 0.00002 -0.00006 0.00006 -0.00000 3.17954 R3 2.54920 0.00000 0.00002 -0.00001 0.00001 2.54921 R4 2.59927 -0.00001 0.00002 -0.00004 -0.00002 2.59925 R5 1.82751 0.00002 -0.00001 0.00003 0.00002 1.82753 R6 2.66099 -0.00002 0.00000 -0.00004 -0.00003 2.66096 R7 2.56887 -0.00001 0.00000 -0.00002 -0.00001 2.56885 R8 2.49649 -0.00002 0.00005 -0.00004 0.00001 2.49650 R9 2.55579 -0.00002 0.00003 -0.00004 -0.00001 2.55578 R10 2.49614 0.00001 -0.00000 0.00000 0.00000 2.49614 R11 2.54519 0.00001 -0.00003 0.00003 -0.00000 2.54518 R12 2.72481 -0.00001 0.00002 -0.00002 0.00000 2.72481 R13 2.53800 0.00001 0.00001 -0.00000 0.00001 2.53802 R14 2.52643 -0.00001 -0.00002 -0.00000 -0.00002 2.52641 R15 2.19739 -0.00001 0.00000 -0.00001 -0.00001 2.19738 R16 2.04438 -0.00000 0.00001 -0.00001 0.00000 2.04439 R17 2.04139 0.00000 0.00000 0.00000 0.00001 2.04140 R18 2.93028 -0.00000 0.00002 -0.00002 0.00000 2.93029 R19 2.05559 0.00001 0.00001 0.00001 0.00002 2.05561 R20 2.06466 0.00000 0.00001 0.00001 0.00001 2.06467 R21 2.95437 0.00002 -0.00012 0.00013 0.00001 2.95438 R22 2.79544 -0.00001 -0.00000 -0.00002 -0.00002 2.79542 R23 2.64303 0.00002 -0.00001 0.00004 0.00003 2.64306 R24 2.63856 -0.00002 0.00001 -0.00003 -0.00002 2.63855 R25 2.62167 -0.00000 0.00001 -0.00000 0.00000 2.62168 R26 2.04759 -0.00000 0.00001 -0.00000 0.00001 2.04759 R27 2.63838 -0.00001 -0.00003 -0.00000 -0.00003 2.63835 R28 2.61932 -0.00001 0.00004 -0.00003 0.00001 2.61933 R29 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R30 2.58894 0.00002 0.00002 0.00002 0.00004 2.58898 R31 2.60936 0.00000 -0.00002 0.00002 -0.00000 2.60936 R32 2.05075 0.00000 0.00001 0.00000 0.00001 2.05076 R33 2.65871 0.00001 0.00004 -0.00000 0.00003 2.65874 R34 2.04424 0.00000 0.00001 0.00000 0.00001 2.04425 R35 2.78007 0.00000 -0.00002 0.00001 -0.00001 2.78005 R36 2.64891 0.00000 -0.00001 0.00001 -0.00000 2.64891 R37 2.65041 0.00000 -0.00002 0.00002 -0.00000 2.65041 R38 2.61959 -0.00001 0.00002 -0.00002 -0.00001 2.61958 R39 2.04931 0.00000 -0.00000 0.00001 0.00001 2.04932 R40 2.64871 -0.00000 -0.00001 0.00001 -0.00001 2.64870 R41 2.04907 0.00000 -0.00000 0.00001 0.00001 2.04908 R42 2.65041 -0.00000 -0.00000 -0.00001 -0.00001 2.65040 R43 2.70210 0.00001 0.00001 0.00001 0.00002 2.70212 R44 2.61741 -0.00000 0.00001 -0.00001 0.00000 2.61742 R45 2.04943 0.00000 -0.00000 0.00001 0.00001 2.04943 R46 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04866 A1 1.55394 0.00000 -0.00000 0.00001 0.00000 1.55394 A2 1.90765 0.00000 -0.00003 0.00002 -0.00001 1.90764 A3 1.78770 -0.00001 0.00006 -0.00007 -0.00001 1.78769 A4 1.78576 -0.00002 0.00009 -0.00012 -0.00003 1.78573 A5 1.91555 0.00001 -0.00004 0.00007 0.00002 1.91557 A6 2.11335 -0.00001 0.00005 -0.00005 -0.00000 2.11335 A7 2.25380 -0.00000 -0.00001 -0.00001 -0.00003 2.25377 A8 1.95768 0.00000 -0.00001 -0.00000 -0.00001 1.95767 A9 2.01034 0.00002 -0.00010 0.00013 0.00003 2.01037 A10 2.15145 -0.00001 0.00004 -0.00005 -0.00002 2.15144 A11 2.12137 -0.00001 0.00006 -0.00007 -0.00001 2.12136 A12 1.92542 0.00000 -0.00001 0.00000 -0.00001 1.92541 A13 2.21626 -0.00001 0.00004 -0.00005 -0.00002 2.21624 A14 2.14151 0.00001 -0.00002 0.00005 0.00003 2.14154 A15 1.95753 -0.00000 0.00001 -0.00002 -0.00002 1.95751 A16 1.87881 0.00000 -0.00002 0.00003 0.00001 1.87882 A17 1.90748 -0.00000 0.00000 -0.00003 -0.00003 1.90745 A18 1.92157 -0.00000 0.00002 -0.00002 0.00000 1.92158 A19 1.88483 0.00000 0.00001 0.00001 0.00002 1.88484 A20 1.91352 0.00000 -0.00002 0.00004 0.00002 1.91354 A21 1.83556 0.00000 -0.00000 0.00005 0.00005 1.83561 A22 1.95610 0.00001 -0.00000 0.00006 0.00005 1.95615 A23 1.95651 0.00000 -0.00008 0.00013 0.00005 1.95657 A24 1.93389 -0.00001 0.00003 -0.00009 -0.00006 1.93383 A25 1.93043 0.00000 -0.00001 -0.00005 -0.00006 1.93037 A26 1.85319 -0.00001 0.00006 -0.00011 -0.00005 1.85314 A27 2.09259 0.00002 0.00003 0.00001 0.00004 2.09263 A28 2.13065 -0.00003 0.00002 -0.00006 -0.00004 2.13061 A29 2.05875 0.00001 -0.00004 0.00004 -0.00000 2.05875 A30 2.07331 -0.00001 0.00001 -0.00003 -0.00002 2.07329 A31 2.13714 0.00002 0.00002 0.00005 0.00007 2.13721 A32 2.07139 -0.00001 -0.00003 -0.00003 -0.00005 2.07134 A33 2.06344 0.00000 -0.00001 0.00000 -0.00000 2.06344 A34 2.08976 -0.00001 0.00001 -0.00003 -0.00002 2.08974 A35 2.12898 0.00001 -0.00000 0.00003 0.00003 2.12900 A36 2.07937 -0.00000 0.00005 -0.00004 0.00001 2.07938 A37 2.06085 0.00001 -0.00004 0.00006 0.00002 2.06087 A38 2.14183 -0.00001 -0.00000 -0.00002 -0.00002 2.14180 A39 2.06951 0.00000 -0.00009 0.00006 -0.00003 2.06949 A40 2.04525 -0.00001 -0.00005 0.00002 -0.00003 2.04522 A41 2.08448 0.00001 -0.00002 0.00003 0.00001 2.08449 A42 2.15287 -0.00000 0.00007 -0.00006 0.00001 2.15288 A43 2.22972 -0.00000 -0.00004 0.00005 0.00001 2.22973 A44 2.04142 0.00000 0.00003 -0.00001 0.00002 2.04144 A45 2.01204 -0.00000 0.00002 -0.00004 -0.00003 2.01202 A46 1.96706 0.00000 0.00001 0.00000 0.00002 1.96708 A47 2.19063 0.00000 -0.00002 0.00004 0.00002 2.19065 A48 2.12417 -0.00000 0.00001 -0.00004 -0.00003 2.12414 A49 1.95092 -0.00001 0.00002 -0.00003 -0.00001 1.95091 A50 2.09868 0.00000 -0.00002 0.00001 -0.00001 2.09867 A51 2.23356 0.00000 0.00000 0.00002 0.00002 2.23358 A52 1.99513 0.00000 -0.00002 0.00002 -0.00000 1.99512 A53 2.10082 -0.00001 -0.00000 -0.00002 -0.00002 2.10079 A54 2.18719 0.00000 0.00003 0.00000 0.00003 2.18722 A55 2.12210 0.00000 0.00000 -0.00000 0.00000 2.12210 A56 2.08024 0.00000 -0.00001 0.00001 0.00000 2.08024 A57 2.08085 -0.00000 0.00000 -0.00001 -0.00001 2.08085 A58 2.10471 0.00000 -0.00000 0.00001 0.00000 2.10471 A59 2.10956 -0.00000 0.00001 -0.00001 0.00000 2.10956 A60 2.06890 -0.00000 -0.00001 0.00000 -0.00001 2.06890 A61 2.08923 0.00000 0.00000 0.00000 0.00001 2.08924 A62 2.09883 -0.00000 -0.00000 0.00000 -0.00000 2.09883 A63 2.09512 -0.00000 -0.00000 -0.00000 -0.00001 2.09512 A64 2.09738 -0.00000 -0.00000 -0.00001 -0.00001 2.09738 A65 2.09236 0.00000 0.00000 0.00001 0.00001 2.09237 A66 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A67 2.08823 0.00000 -0.00000 0.00001 0.00001 2.08824 A68 2.09457 -0.00000 -0.00000 -0.00001 -0.00001 2.09456 A69 2.10038 -0.00000 0.00000 -0.00000 0.00000 2.10038 A70 2.10596 -0.00000 0.00000 -0.00000 -0.00000 2.10595 A71 2.07978 0.00000 0.00000 0.00000 0.00001 2.07979 A72 2.09745 0.00000 -0.00001 0.00000 -0.00000 2.09744 A73 3.14199 0.00000 0.00002 0.00000 0.00002 3.14201 A74 3.14178 -0.00003 -0.00012 -0.00030 -0.00042 3.14136 D1 -0.00711 0.00001 0.00008 0.00003 0.00011 -0.00700 D2 3.07976 0.00000 0.00016 -0.00000 0.00016 3.07992 D3 0.00173 -0.00001 -0.00006 -0.00003 -0.00009 0.00164 D4 3.13544 -0.00000 0.00000 0.00002 0.00002 3.13546 D5 -2.88448 -0.00000 0.00040 -0.00026 0.00015 -2.88434 D6 -0.78191 -0.00000 0.00043 -0.00030 0.00014 -0.78177 D7 1.30010 -0.00001 0.00046 -0.00031 0.00015 1.30025 D8 0.00219 -0.00001 0.00001 -0.00013 -0.00013 0.00206 D9 3.13599 0.00000 -0.00002 0.00000 -0.00002 3.13597 D10 -0.00448 0.00001 -0.00001 0.00010 0.00009 -0.00439 D11 3.13916 0.00000 0.00000 0.00000 0.00001 3.13917 D12 -0.00374 -0.00000 -0.00001 -0.00004 -0.00004 -0.00378 D13 -3.11449 -0.00000 0.00004 -0.00004 0.00001 -3.11448 D14 0.00094 0.00001 -0.00000 0.00011 0.00011 0.00105 D15 -3.13301 -0.00000 0.00002 -0.00003 -0.00000 -3.13301 D16 0.00545 -0.00000 0.00001 -0.00005 -0.00004 0.00542 D17 -3.13808 0.00000 -0.00000 0.00005 0.00004 -3.13804 D18 3.11299 -0.00000 -0.00004 -0.00004 -0.00009 3.11291 D19 -0.03054 0.00000 -0.00005 0.00005 -0.00001 -0.03055 D20 1.78109 -0.00000 -0.00004 0.00004 -0.00000 1.78109 D21 -0.33529 0.00000 -0.00006 0.00005 -0.00000 -0.33529 D22 -2.41243 -0.00000 -0.00002 0.00001 -0.00001 -2.41244 D23 -1.32308 0.00000 0.00002 0.00003 0.00005 -1.32303 D24 2.84373 0.00000 0.00000 0.00005 0.00005 2.84379 D25 0.76659 -0.00000 0.00004 0.00001 0.00004 0.76664 D26 0.01070 -0.00000 -0.00008 -0.00002 -0.00011 0.01060 D27 -3.07853 -0.00000 -0.00016 0.00001 -0.00015 -3.07868 D28 -0.00952 -0.00000 0.00004 0.00000 0.00004 -0.00949 D29 -3.14111 0.00000 0.00002 0.00001 0.00003 -3.14108 D30 1.14129 -0.00000 -0.00002 -0.00010 -0.00013 1.14116 D31 -0.97587 -0.00001 -0.00003 -0.00016 -0.00019 -0.97606 D32 -3.02614 0.00001 -0.00013 0.00007 -0.00006 -3.02620 D33 -3.05030 0.00000 -0.00003 -0.00009 -0.00012 -3.05042 D34 1.11573 -0.00001 -0.00004 -0.00014 -0.00019 1.11554 D35 -0.93454 0.00001 -0.00014 0.00008 -0.00006 -0.93460 D36 -0.96157 0.00000 -0.00004 -0.00005 -0.00009 -0.96166 D37 -3.07873 -0.00001 -0.00005 -0.00010 -0.00015 -3.07888 D38 1.15419 0.00001 -0.00014 0.00012 -0.00002 1.15417 D39 -0.04243 -0.00000 0.00018 -0.00020 -0.00002 -0.04245 D40 -3.13040 -0.00000 0.00008 -0.00003 0.00005 -3.13034 D41 2.00205 0.00000 0.00019 -0.00015 0.00004 2.00209 D42 -1.08591 0.00000 0.00009 0.00002 0.00011 -1.08580 D43 -2.18415 -0.00001 0.00024 -0.00032 -0.00009 -2.18424 D44 1.01107 -0.00001 0.00014 -0.00015 -0.00001 1.01106 D45 0.11439 -0.00000 -0.00018 -0.00000 -0.00019 0.11421 D46 -3.02507 -0.00000 -0.00017 0.00006 -0.00011 -3.02519 D47 -1.92811 -0.00001 -0.00012 -0.00013 -0.00025 -1.92836 D48 1.21561 -0.00001 -0.00011 -0.00007 -0.00018 1.21543 D49 2.25585 0.00000 -0.00019 0.00007 -0.00012 2.25573 D50 -0.88362 0.00001 -0.00018 0.00013 -0.00005 -0.88367 D51 -3.11170 0.00000 -0.00011 0.00012 0.00001 -3.11169 D52 -0.02658 -0.00000 -0.00004 0.00001 -0.00003 -0.02661 D53 -0.02156 -0.00000 -0.00001 -0.00005 -0.00006 -0.02162 D54 3.06357 -0.00000 0.00005 -0.00016 -0.00011 3.06347 D55 0.05200 -0.00000 0.00002 0.00004 0.00006 0.05206 D56 -3.12675 -0.00000 0.00020 -0.00022 -0.00003 -3.12678 D57 -3.03696 0.00000 -0.00008 0.00021 0.00013 -3.03683 D58 0.06747 -0.00000 0.00010 -0.00005 0.00005 0.06752 D59 3.13879 0.00000 -0.00012 0.00010 -0.00002 3.13877 D60 -0.05122 0.00000 -0.00004 0.00007 0.00004 -0.05118 D61 0.05151 0.00001 -0.00019 0.00021 0.00002 0.05153 D62 -3.13850 0.00000 -0.00010 0.00018 0.00007 -3.13843 D63 -3.10960 -0.00000 0.00010 -0.00004 0.00007 -3.10953 D64 0.08178 -0.00000 0.00009 -0.00005 0.00004 0.08182 D65 0.08113 -0.00000 0.00001 -0.00001 0.00001 0.08113 D66 -3.01068 -0.00000 -0.00000 -0.00002 -0.00002 -3.01070 D67 -0.03575 -0.00000 0.00006 -0.00009 -0.00002 -0.03577 D68 3.05363 -0.00000 0.00008 -0.00007 0.00000 3.05364 D69 3.06533 -0.00000 0.00006 -0.00014 -0.00009 3.06524 D70 -0.03831 0.00000 -0.00012 0.00012 -0.00000 -0.03831 D71 0.07510 0.00001 -0.00017 0.00027 0.00010 0.07520 D72 -3.12583 0.00000 -0.00009 0.00024 0.00015 -3.12569 D73 -3.06859 0.00000 -0.00019 0.00021 0.00003 -3.06856 D74 0.01366 0.00000 -0.00010 0.00018 0.00008 0.01374 D75 0.00400 0.00000 0.00003 0.00002 0.00005 0.00405 D76 3.13502 0.00000 0.00004 0.00001 0.00006 3.13507 D77 -3.12895 -0.00000 -0.00004 -0.00003 -0.00007 -3.12902 D78 0.00206 -0.00000 -0.00002 -0.00004 -0.00006 0.00200 D79 -3.06646 -0.00001 -0.00048 -0.00036 -0.00084 -3.06730 D80 0.07485 -0.00001 -0.00048 -0.00032 -0.00080 0.07405 D81 0.08631 -0.00001 -0.00050 -0.00035 -0.00085 0.08546 D82 -3.05557 -0.00001 -0.00050 -0.00031 -0.00080 -3.05637 D83 -3.13896 0.00000 -0.00001 0.00003 0.00002 -3.13894 D84 0.00886 -0.00000 -0.00004 0.00000 -0.00004 0.00882 D85 0.00292 -0.00000 -0.00001 -0.00002 -0.00003 0.00290 D86 -3.13245 -0.00000 -0.00005 -0.00004 -0.00009 -3.13254 D87 3.13919 -0.00000 0.00000 -0.00002 -0.00002 3.13917 D88 -0.00097 -0.00000 0.00000 -0.00003 -0.00003 -0.00099 D89 -0.00268 0.00000 0.00001 0.00002 0.00002 -0.00266 D90 3.14035 0.00000 0.00001 0.00001 0.00002 3.14037 D91 -0.00101 -0.00000 0.00000 0.00000 0.00001 -0.00100 D92 -3.14067 0.00000 -0.00000 -0.00000 -0.00001 -3.14068 D93 3.13450 0.00000 0.00004 0.00003 0.00007 3.13457 D94 -0.00516 0.00000 0.00003 0.00002 0.00005 -0.00510 D95 -0.00118 0.00000 0.00000 0.00001 0.00001 -0.00116 D96 3.14105 0.00000 0.00000 0.00000 0.00001 3.14106 D97 3.13849 0.00000 0.00001 0.00001 0.00003 3.13852 D98 -0.00246 0.00000 0.00001 0.00001 0.00002 -0.00245 D99 0.00141 -0.00000 -0.00001 -0.00000 -0.00001 0.00140 D100 -3.14103 -0.00000 0.00000 -0.00001 -0.00000 -3.14103 D101 -3.14082 -0.00000 -0.00001 -0.00000 -0.00001 -3.14082 D102 -0.00008 -0.00000 0.00001 -0.00000 0.00000 -0.00007 D103 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00053 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14068 D105 -3.14021 -0.00000 -0.00001 -0.00001 -0.00002 -3.14022 D106 -0.00006 -0.00000 -0.00001 0.00000 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003646 0.000006 NO RMS Displacement 0.000613 0.000004 NO Predicted change in Energy=-4.092001D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181769 5.355653 7.720238 2 9 0 -0.338354 7.437354 1.424850 3 9 0 2.934841 10.161290 4.813041 4 8 0 2.696901 5.929718 5.036272 5 1 0 1.750422 5.740183 4.977008 6 7 0 5.194212 6.066362 1.657550 7 7 0 4.921835 8.134453 2.534897 8 7 0 4.744720 7.187418 3.484058 9 7 0 1.867023 7.728452 8.746890 10 7 0 -0.075735 9.140837 15.961951 11 6 0 5.189024 7.411607 1.462104 12 6 0 4.906642 5.964718 2.942948 13 6 0 4.394297 7.544987 4.836257 14 6 0 2.887895 7.321769 5.128514 15 6 0 2.001944 8.105506 4.106242 16 6 0 1.188804 7.406116 3.208536 17 6 0 0.439391 8.123510 2.287441 18 6 0 0.427517 9.519512 2.270570 19 6 0 1.259914 10.212063 3.135862 20 6 0 2.036636 9.498000 4.009814 21 6 0 2.534145 7.844695 6.466296 22 6 0 2.184790 7.123395 7.590716 23 6 0 1.760534 5.503673 9.342457 24 6 0 1.635508 6.850836 9.728491 25 6 0 1.271356 7.319551 11.074579 26 6 0 1.109047 6.427619 12.143688 27 6 0 0.762505 6.891631 13.403138 28 6 0 0.573890 8.265068 13.609691 29 6 0 0.736296 9.166464 12.547524 30 6 0 1.082399 8.692012 11.293111 31 6 0 0.215735 8.747826 14.907104 32 1 0 5.394095 7.873087 0.505356 33 1 0 4.807915 5.054812 3.516786 34 1 0 1.160904 6.323575 3.171304 35 1 0 -0.276522 10.018727 1.604326 36 1 0 2.544817 8.922560 6.591940 37 1 0 1.613037 4.620765 9.949860 38 1 0 1.256769 5.362051 12.006658 39 1 0 0.639196 6.196888 14.226478 40 1 0 0.590218 10.228678 12.710399 41 1 0 1.209306 9.381062 10.465838 42 1 0 4.651256 8.592502 4.977511 43 1 0 4.968108 6.929014 5.532703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093406 0.000000 3 F 5.666839 5.441826 0.000000 4 O 2.792595 4.952586 4.244131 0.000000 5 H 2.803433 4.456590 4.579948 0.967087 0.000000 6 N 6.807063 5.704652 5.641837 4.203688 4.794255 7 N 6.489796 5.421046 3.639527 4.008499 4.664150 8 N 5.279138 5.490032 3.726362 2.860898 3.645437 9 N 2.604468 7.652496 4.747010 4.206285 4.263663 10 N 9.346110 14.638924 11.593234 11.720463 11.643379 11 C 7.241186 5.527564 4.885783 4.602320 5.193476 12 C 5.533388 5.655374 4.999646 3.044040 3.761587 13 C 4.243325 5.835003 2.995930 2.351649 3.204247 14 C 3.328853 4.913163 2.857378 1.408117 1.954025 15 C 4.544777 3.621227 2.365610 2.466166 2.533032 16 C 5.054289 2.348344 3.635116 2.791904 2.493640 17 C 6.341308 1.348985 4.093712 4.179131 3.825286 18 C 7.079124 2.374275 3.628045 5.068119 4.833033 19 C 6.741739 3.630569 2.370841 4.900507 4.860877 20 C 5.563034 4.070489 1.375463 3.771233 3.890832 21 C 2.809247 5.816645 2.874095 2.395536 2.694656 22 C 1.772483 6.669537 4.184120 2.865712 2.988883 23 C 1.682541 8.416231 6.602120 4.427361 4.371863 24 C 2.562627 8.555150 6.067044 4.898157 4.880917 25 C 3.992162 9.783778 7.074569 6.358064 6.316984 26 C 4.676191 10.863150 8.426874 7.299627 7.228087 27 C 6.055485 12.041141 9.444547 8.641274 8.561628 28 C 6.762813 12.246944 9.303268 9.135894 9.070970 29 C 6.317782 11.307456 8.102191 8.410672 8.371414 30 C 5.010522 10.048646 6.897944 7.027441 7.003764 31 C 8.186768 13.557121 10.549006 10.560836 10.488470 32 H 8.289212 5.822053 5.462596 5.619674 6.149902 33 H 4.965496 6.044567 5.591494 2.744208 3.456912 34 H 4.761495 2.557026 4.535440 2.447961 1.987069 35 H 8.074146 2.588343 4.541919 6.110605 5.812867 36 H 3.758681 6.100601 2.202511 3.376439 3.656035 37 H 2.415519 9.187867 7.670169 5.199180 5.099141 38 H 4.385096 10.900732 8.808901 7.140204 7.057100 39 H 6.739315 12.898683 10.468966 9.421540 9.327170 40 H 7.154099 11.662648 8.238329 9.044966 9.016541 41 H 4.968695 9.376178 5.961572 6.603401 6.608787 42 H 4.908982 6.233135 2.331143 3.303540 4.068238 43 H 3.876139 6.729889 3.885833 2.530498 3.474999 6 7 8 9 10 6 N 0.000000 7 N 2.262947 0.000000 8 N 2.189736 1.352462 0.000000 9 N 8.005715 6.934376 6.022562 0.000000 10 N 15.551226 14.362252 13.518522 7.604357 0.000000 11 C 1.359379 1.320901 2.082298 8.012752 15.522676 12 C 1.321090 2.207824 1.346853 6.784967 14.297070 13 C 3.595883 2.433521 1.441906 4.659810 12.095825 14 C 4.352325 3.394733 2.483965 3.781563 11.377850 15 C 4.510518 3.315980 2.958516 4.657895 12.080831 16 C 4.499310 3.862614 3.573273 5.589030 12.932823 17 C 5.218902 4.489282 4.565524 6.627117 13.721972 18 C 5.917890 4.710324 5.054647 6.871884 13.705858 19 C 5.903469 4.252915 4.627482 6.166080 12.939862 20 C 5.222984 3.515538 3.598461 5.059640 12.142621 21 C 5.776025 4.608787 3.769933 2.379007 9.932720 22 C 6.736200 5.837376 4.839625 1.343060 8.902675 23 C 8.435909 7.953471 6.786839 2.305575 7.772937 24 C 8.855499 8.012205 6.983798 1.336918 6.857731 25 C 10.278119 9.322888 8.348516 2.437244 5.386848 26 C 11.259582 10.477572 9.422558 3.715499 4.831603 27 C 12.580935 11.703132 10.692692 4.858073 3.508432 28 C 13.001360 11.898435 11.003890 5.060334 2.592703 29 C 12.168615 10.901215 10.105963 4.217966 3.509752 30 C 10.800236 9.579064 8.755439 2.833254 4.831229 31 C 14.405769 13.251231 12.386789 6.458646 1.162804 32 H 2.152152 2.100090 3.124819 8.965714 16.444833 33 H 2.151562 3.234389 2.133793 6.568956 13.979548 34 H 4.315691 4.222428 3.699700 5.793051 13.155489 35 H 6.749293 5.607081 6.063215 7.801049 14.385840 36 H 6.286921 4.767697 4.184402 2.555212 9.732011 37 H 9.147512 8.847363 7.629007 3.342060 7.708971 38 H 11.095204 10.527734 9.387890 4.074107 5.630198 39 H 13.369486 12.601120 11.542792 5.820578 3.491393 40 H 12.676242 11.255645 10.565724 4.857033 3.492775 41 H 10.220208 8.845153 8.127513 2.473559 5.649451 42 H 4.206938 2.499878 2.052656 4.765160 11.970924 43 H 3.976444 3.231419 2.076926 4.537271 11.794139 11 12 13 14 15 11 C 0.000000 12 C 2.089528 0.000000 13 C 3.469047 2.518802 0.000000 14 C 4.329645 3.270110 1.550640 0.000000 15 C 4.198862 3.791239 2.563290 1.563391 0.000000 16 C 4.364838 3.996308 3.597770 2.565218 1.398650 17 C 4.873089 5.004637 4.740509 3.835316 2.397902 18 C 5.269614 5.757709 5.120238 4.364788 2.801415 19 C 5.107046 5.601408 4.452976 3.869726 2.435124 20 C 4.558663 4.675383 3.171093 2.590774 1.396260 21 C 5.681363 4.645108 2.491388 1.479274 2.433334 22 C 6.831425 5.509332 3.556220 2.568297 3.624849 23 C 8.803108 7.145926 5.604418 4.725858 5.851987 24 C 9.015270 7.584795 5.659215 4.790621 5.772189 25 C 10.380572 9.009678 6.979989 6.161891 7.050476 26 C 11.476528 9.964417 8.089495 7.292221 8.259123 27 C 12.745695 11.289313 9.327821 8.554046 9.457377 28 C 13.022739 11.740687 9.596206 8.841652 9.611469 29 C 12.074471 10.949467 8.687566 7.941914 8.601322 30 C 10.730914 9.580615 7.346789 6.568078 7.269157 31 C 14.397469 13.148814 10.969465 10.236939 10.966391 32 H 1.081843 3.133901 4.456899 5.287587 4.952482 33 H 3.149833 1.080262 2.848342 3.379828 4.186605 34 H 4.508984 3.769811 3.836502 2.794559 2.180995 35 H 6.057185 6.715064 6.195265 5.450414 3.887339 36 H 5.965738 5.257583 2.898398 2.195871 2.672262 37 H 9.623850 7.858171 6.514248 5.671514 6.814877 38 H 11.439009 9.789566 8.125512 7.335526 8.396333 39 H 13.605356 12.065779 10.202666 9.439013 10.388411 40 H 12.474336 11.498520 9.147422 8.438864 8.973982 41 H 10.039130 9.051827 6.723654 5.961995 6.534507 42 H 3.747238 3.333154 1.087781 2.178762 2.831100 43 H 4.105055 2.764141 1.092574 2.155205 3.495290 16 17 18 19 20 16 C 0.000000 17 C 1.387331 0.000000 18 C 2.434293 1.396155 0.000000 19 C 2.807789 2.398986 1.386089 0.000000 20 C 2.395171 2.721577 2.369535 1.370028 0.000000 21 C 3.551802 4.682794 4.984678 4.280174 3.002538 22 C 4.502824 5.671981 6.093713 5.499181 4.299251 23 C 6.447569 7.640825 8.241084 7.806495 6.668430 24 C 6.558788 7.643273 8.012594 7.409567 6.314400 25 C 7.866953 8.862974 9.113861 8.449260 7.432510 26 C 8.988925 10.023477 10.368353 9.771679 8.743430 27 C 10.216474 11.188415 11.443428 10.802298 9.831129 28 C 10.454662 11.323933 11.409238 10.675323 9.788636 29 C 9.514215 10.317228 10.287651 9.484030 8.642528 30 C 8.186893 9.046477 9.084045 8.299565 7.389628 31 C 11.815395 12.637076 12.661846 11.907831 11.073815 32 H 5.020928 5.271397 5.522101 5.429716 5.118016 33 H 4.326848 5.478338 6.377656 6.271415 5.259751 34 H 1.083541 2.131094 3.400470 3.889911 3.398085 35 H 3.398000 2.137996 1.090306 2.177985 3.377607 36 H 3.947886 4.857984 4.849077 3.906184 2.693836 37 H 7.306409 8.506429 9.185569 8.821445 7.697468 38 H 9.032706 10.136910 10.619018 10.110077 9.036801 39 H 11.097718 12.095139 12.410816 11.811379 10.827299 40 H 9.930286 10.634497 10.465152 9.597944 8.850209 41 H 7.521255 8.310258 8.233637 7.377105 6.509869 42 H 4.065140 5.019585 5.101652 4.185194 2.931314 43 H 4.462344 5.698054 6.161912 5.502177 4.184782 21 22 23 24 25 21 C 0.000000 22 C 1.380812 0.000000 23 C 3.788292 2.423239 0.000000 24 C 3.526645 2.223980 1.406947 0.000000 25 C 4.806942 3.606958 2.556747 1.471140 0.000000 26 C 6.022607 4.729787 3.020763 2.507877 1.401742 27 C 7.222660 5.988394 4.405862 3.777145 2.421617 28 C 7.419394 6.334547 5.219455 4.265067 2.794146 29 C 6.477706 5.553577 4.973686 3.757348 2.422177 30 C 5.111131 4.169360 3.798740 2.478688 1.402537 31 C 8.799882 7.748903 6.623914 5.694941 4.224044 32 H 6.611575 7.814345 9.844350 10.011903 11.358339 33 H 4.653287 5.268464 6.589874 7.202440 8.646186 34 H 3.880280 4.606436 6.254192 6.595450 7.966551 35 H 6.022044 7.090689 9.187708 8.927119 9.968309 36 H 1.085216 2.089059 4.457491 3.867407 4.928021 37 H 4.835016 3.486491 1.081768 2.241143 2.943668 38 H 6.204097 4.843976 2.715107 2.747720 2.168130 39 H 8.156379 6.876090 5.058815 4.653189 3.405064 40 H 6.960679 6.196500 5.919320 4.625389 3.406300 41 H 4.484636 3.783512 4.074307 2.669714 2.150406 42 H 2.694040 3.882083 6.078641 5.890666 7.086492 43 H 2.763013 3.466995 5.180188 5.358822 6.673146 26 27 28 29 30 26 C 0.000000 27 C 1.386222 0.000000 28 C 2.410763 1.401631 0.000000 29 C 2.793438 2.430561 1.402530 0.000000 30 C 2.419022 2.792117 2.409856 1.385078 0.000000 31 C 3.717235 2.450782 1.429899 2.452317 3.716876 32 H 12.486064 13.739274 13.968236 12.976198 11.646331 33 H 9.486288 10.838782 11.406114 10.725576 9.358415 34 H 8.973137 10.255332 10.633621 9.806926 8.460462 35 H 11.220250 12.250317 12.162537 11.022964 9.873165 36 H 6.253645 7.327600 7.318857 6.228901 4.928775 37 H 2.886452 4.219640 5.268314 5.308475 4.319832 38 H 1.084451 2.129335 3.385786 3.877755 3.410014 39 H 2.147559 1.084325 2.159180 3.412725 3.876430 40 H 3.877937 3.412544 2.159805 1.084512 2.147624 41 H 3.398243 3.876161 3.396028 2.145508 1.084102 42 H 8.281791 9.434327 9.552311 8.541747 7.254891 43 H 7.671302 8.923690 9.291497 8.492475 7.168626 31 32 33 34 35 31 C 0.000000 32 H 15.329414 0.000000 33 H 12.824422 4.165932 0.000000 34 H 12.020788 5.237192 3.876830 0.000000 35 H 13.372412 6.161769 7.358631 4.263304 0.000000 36 H 8.636961 6.801932 5.434856 4.513390 5.834195 37 H 6.599951 10.680480 7.195838 7.003771 10.117133 38 H 4.578189 12.478089 9.207766 8.888037 11.499745 39 H 2.673921 14.618067 11.549028 11.068202 13.219823 40 H 2.675570 13.326257 11.361355 10.323268 11.141821 41 H 4.594890 10.908604 8.941798 7.909538 9.007813 42 H 10.876341 4.590157 3.830601 4.537948 6.139665 43 H 10.666420 5.132929 2.757211 4.520793 7.244626 36 37 38 39 40 36 H 0.000000 37 H 5.536179 0.000000 38 H 6.607228 2.215141 0.000000 39 H 8.327475 4.660685 2.450704 0.000000 40 H 6.554536 6.333674 4.962218 4.307694 0.000000 41 H 4.123214 4.805170 4.304513 4.960484 2.477858 42 H 2.674398 7.051930 8.447914 10.362382 8.886319 43 H 3.311880 6.007978 7.625057 9.739466 9.031779 41 42 43 41 H 0.000000 42 H 6.526146 0.000000 43 H 6.669104 1.782084 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150770 0.0583476 0.0551665 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5626773471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000826 -0.000457 0.000256 Rot= 1.000000 0.000007 -0.000001 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1908 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3002 859. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801560 A.U. after 7 cycles NFock= 7 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 0.000006401 0.000009186 -0.000015153 2 9 -0.000006213 0.000004705 0.000005040 3 9 -0.000005485 0.000000991 0.000000620 4 8 0.000005538 0.000024756 -0.000002029 5 1 -0.000009236 -0.000002786 0.000006081 6 7 -0.000000578 -0.000002152 0.000000228 7 7 -0.000005219 0.000010897 0.000010905 8 7 0.000000814 0.000010417 -0.000007939 9 7 -0.000008870 -0.000002654 0.000002593 10 7 0.000002486 -0.000002243 -0.000004130 11 6 -0.000002638 -0.000023524 0.000011721 12 6 -0.000001221 0.000000482 -0.000012785 13 6 0.000008768 0.000007802 -0.000006260 14 6 0.000015399 -0.000048167 0.000013824 15 6 -0.000017919 0.000039812 -0.000014717 16 6 -0.000010233 -0.000014896 0.000003415 17 6 0.000015207 -0.000002433 0.000004243 18 6 -0.000003105 0.000007055 -0.000002461 19 6 -0.000006769 -0.000005935 -0.000008165 20 6 0.000010136 -0.000009305 0.000012211 21 6 0.000000184 0.000011602 -0.000009911 22 6 -0.000004108 -0.000007703 -0.000007352 23 6 -0.000004738 -0.000002676 0.000023179 24 6 0.000003882 -0.000002173 -0.000011634 25 6 0.000003823 -0.000004971 0.000000704 26 6 -0.000006326 0.000003873 0.000010623 27 6 0.000004661 -0.000006297 -0.000009108 28 6 -0.000000945 0.000003923 0.000002581 29 6 0.000003488 -0.000007045 -0.000003828 30 6 0.000004498 0.000009775 0.000006931 31 6 0.000005736 0.000001942 0.000006011 32 1 -0.000002934 -0.000000282 0.000001450 33 1 -0.000001371 -0.000002444 -0.000007191 34 1 -0.000000341 0.000002650 -0.000005198 35 1 0.000002276 0.000005096 0.000003426 36 1 0.000004457 -0.000001249 0.000000593 37 1 0.000002311 0.000000494 -0.000001011 38 1 -0.000001668 0.000000202 0.000000316 39 1 0.000001242 -0.000000771 0.000001888 40 1 0.000002904 0.000001483 0.000001496 41 1 0.000001928 -0.000001371 0.000001310 42 1 -0.000004789 -0.000002567 -0.000001098 43 1 -0.000001432 -0.000003500 -0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048167 RMS 0.000009190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021710 RMS 0.000004587 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= -5.10D-08 DEPred=-4.09D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.90D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00264 0.00837 0.01116 0.01148 Eigenvalues --- 0.01186 0.01475 0.01553 0.01704 0.01783 Eigenvalues --- 0.01791 0.01833 0.02017 0.02053 0.02063 Eigenvalues --- 0.02066 0.02094 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02171 0.02192 0.02201 0.02206 Eigenvalues --- 0.02244 0.02284 0.02294 0.02372 0.02442 Eigenvalues --- 0.02455 0.02504 0.02528 0.03766 0.04487 Eigenvalues --- 0.05502 0.06236 0.06589 0.06712 0.07446 Eigenvalues --- 0.08254 0.08479 0.09398 0.12060 0.12899 Eigenvalues --- 0.15762 0.15930 0.15956 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16014 0.16042 0.16119 Eigenvalues --- 0.16356 0.17733 0.20530 0.22037 0.22100 Eigenvalues --- 0.22515 0.22990 0.23383 0.23588 0.23767 Eigenvalues --- 0.23850 0.24021 0.24461 0.24884 0.24983 Eigenvalues --- 0.25005 0.25072 0.25281 0.25841 0.26287 Eigenvalues --- 0.27180 0.27965 0.31085 0.32827 0.34316 Eigenvalues --- 0.34497 0.34727 0.34951 0.35252 0.35320 Eigenvalues --- 0.35356 0.35373 0.35440 0.35520 0.35682 Eigenvalues --- 0.35790 0.35882 0.36245 0.37505 0.38582 Eigenvalues --- 0.39832 0.41110 0.41218 0.41692 0.42360 Eigenvalues --- 0.43414 0.44047 0.44627 0.45404 0.45761 Eigenvalues --- 0.46528 0.46611 0.46754 0.47103 0.48224 Eigenvalues --- 0.48894 0.49788 0.51442 0.52080 0.53534 Eigenvalues --- 0.53726 0.54037 0.55133 0.56119 0.56826 Eigenvalues --- 0.60221 0.66538 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.03211699D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.91006 -1.35040 -0.33446 -0.28214 0.05694 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00186058 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34951 -0.00001 -0.00010 -0.00000 -0.00010 3.34940 R2 3.17954 0.00002 -0.00005 0.00008 0.00003 3.17957 R3 2.54921 -0.00000 0.00004 -0.00002 0.00002 2.54923 R4 2.59925 -0.00000 -0.00004 -0.00003 -0.00007 2.59918 R5 1.82753 0.00001 0.00005 -0.00001 0.00004 1.82757 R6 2.66096 -0.00002 -0.00007 -0.00002 -0.00009 2.66087 R7 2.56885 -0.00001 -0.00002 -0.00001 -0.00003 2.56882 R8 2.49650 -0.00001 0.00005 -0.00003 0.00002 2.49652 R9 2.55578 -0.00001 0.00000 -0.00002 -0.00001 2.55577 R10 2.49614 0.00001 0.00001 0.00001 0.00002 2.49616 R11 2.54518 0.00001 -0.00003 0.00003 -0.00001 2.54518 R12 2.72481 -0.00000 0.00002 -0.00000 0.00002 2.72482 R13 2.53802 0.00000 0.00004 -0.00002 0.00003 2.53804 R14 2.52641 0.00000 -0.00006 0.00005 -0.00001 2.52640 R15 2.19738 -0.00000 -0.00002 0.00001 -0.00001 2.19737 R16 2.04439 -0.00000 0.00002 -0.00001 0.00000 2.04439 R17 2.04140 -0.00000 0.00002 -0.00002 0.00000 2.04140 R18 2.93029 0.00000 0.00001 0.00001 0.00002 2.93031 R19 2.05561 -0.00000 0.00004 -0.00003 0.00001 2.05562 R20 2.06467 0.00000 0.00003 -0.00001 0.00002 2.06468 R21 2.95438 0.00002 -0.00008 0.00014 0.00006 2.95444 R22 2.79542 -0.00000 -0.00003 -0.00003 -0.00005 2.79537 R23 2.64306 0.00001 0.00007 -0.00002 0.00004 2.64311 R24 2.63855 -0.00001 -0.00001 -0.00001 -0.00002 2.63853 R25 2.62168 -0.00000 0.00002 -0.00002 -0.00000 2.62168 R26 2.04759 -0.00000 0.00003 -0.00002 0.00001 2.04761 R27 2.63835 0.00000 -0.00010 0.00007 -0.00004 2.63832 R28 2.61933 -0.00001 0.00005 -0.00005 -0.00000 2.61933 R29 2.06038 -0.00000 0.00003 -0.00002 0.00001 2.06039 R30 2.58898 0.00000 0.00011 -0.00005 0.00006 2.58904 R31 2.60936 0.00000 -0.00001 0.00002 0.00001 2.60937 R32 2.05076 -0.00000 0.00002 -0.00001 0.00001 2.05077 R33 2.65874 -0.00000 0.00011 -0.00006 0.00005 2.65879 R34 2.04425 -0.00000 0.00002 -0.00001 0.00001 2.04425 R35 2.78005 0.00001 -0.00006 0.00006 0.00000 2.78006 R36 2.64891 0.00000 -0.00002 0.00002 0.00001 2.64892 R37 2.65041 0.00001 -0.00002 0.00002 0.00000 2.65042 R38 2.61958 -0.00001 0.00000 -0.00002 -0.00002 2.61956 R39 2.04932 -0.00000 0.00002 -0.00002 0.00000 2.04932 R40 2.64870 0.00000 -0.00003 0.00002 -0.00001 2.64869 R41 2.04908 0.00000 0.00002 -0.00001 0.00001 2.04909 R42 2.65040 -0.00000 -0.00003 0.00001 -0.00002 2.65038 R43 2.70212 -0.00000 0.00006 -0.00003 0.00003 2.70215 R44 2.61742 -0.00000 0.00002 -0.00002 0.00000 2.61742 R45 2.04943 0.00000 0.00001 -0.00000 0.00001 2.04944 R46 2.04866 -0.00000 0.00001 -0.00001 -0.00000 2.04865 A1 1.55394 0.00000 0.00000 0.00003 0.00003 1.55396 A2 1.90764 0.00000 -0.00005 0.00005 -0.00000 1.90764 A3 1.78769 -0.00001 0.00002 -0.00004 -0.00002 1.78768 A4 1.78573 -0.00001 -0.00001 -0.00001 -0.00002 1.78570 A5 1.91557 0.00000 0.00004 -0.00002 0.00001 1.91558 A6 2.11335 -0.00001 0.00003 -0.00002 0.00001 2.11336 A7 2.25377 0.00000 -0.00007 0.00004 -0.00003 2.25375 A8 1.95767 0.00000 -0.00002 0.00004 0.00001 1.95768 A9 2.01037 0.00001 -0.00000 0.00003 0.00003 2.01039 A10 2.15144 -0.00001 -0.00001 -0.00000 -0.00002 2.15142 A11 2.12136 -0.00001 0.00002 -0.00003 -0.00001 2.12135 A12 1.92541 0.00000 -0.00004 0.00004 -0.00000 1.92541 A13 2.21624 -0.00001 -0.00001 -0.00004 -0.00005 2.21619 A14 2.14154 0.00000 0.00005 -0.00000 0.00005 2.14159 A15 1.95751 0.00000 -0.00005 0.00004 -0.00001 1.95750 A16 1.87882 0.00000 0.00001 -0.00001 -0.00001 1.87881 A17 1.90745 -0.00000 -0.00008 0.00005 -0.00002 1.90743 A18 1.92158 -0.00000 0.00003 -0.00005 -0.00002 1.92156 A19 1.88484 -0.00000 0.00006 -0.00003 0.00004 1.88488 A20 1.91354 0.00000 0.00003 -0.00000 0.00002 1.91356 A21 1.83561 0.00000 0.00008 0.00004 0.00012 1.83573 A22 1.95615 0.00000 0.00007 -0.00002 0.00005 1.95620 A23 1.95657 -0.00000 0.00013 -0.00008 0.00005 1.95661 A24 1.93383 0.00000 -0.00010 0.00003 -0.00007 1.93376 A25 1.93037 0.00001 -0.00014 0.00011 -0.00003 1.93034 A26 1.85314 -0.00001 -0.00004 -0.00007 -0.00011 1.85303 A27 2.09263 -0.00001 0.00008 -0.00009 -0.00000 2.09262 A28 2.13061 -0.00000 -0.00005 0.00003 -0.00002 2.13060 A29 2.05875 0.00001 -0.00004 0.00006 0.00002 2.05877 A30 2.07329 -0.00001 -0.00003 -0.00001 -0.00004 2.07325 A31 2.13721 0.00001 0.00018 -0.00005 0.00013 2.13734 A32 2.07134 0.00000 -0.00014 0.00005 -0.00009 2.07125 A33 2.06344 0.00000 -0.00001 -0.00001 -0.00001 2.06343 A34 2.08974 -0.00001 -0.00004 0.00001 -0.00003 2.08971 A35 2.12900 0.00000 0.00005 -0.00001 0.00004 2.12904 A36 2.07938 -0.00000 0.00005 -0.00006 -0.00001 2.07937 A37 2.06087 0.00001 0.00001 0.00005 0.00005 2.06093 A38 2.14180 -0.00000 -0.00006 0.00001 -0.00005 2.14175 A39 2.06949 0.00000 -0.00011 0.00011 0.00000 2.06949 A40 2.04522 0.00001 -0.00008 0.00009 0.00001 2.04523 A41 2.08449 -0.00000 0.00000 0.00001 0.00001 2.08451 A42 2.15288 -0.00000 0.00007 -0.00010 -0.00002 2.15286 A43 2.22973 -0.00001 0.00005 -0.00006 -0.00001 2.22972 A44 2.04144 0.00000 0.00004 0.00001 0.00005 2.04149 A45 2.01202 0.00000 -0.00010 0.00005 -0.00005 2.01197 A46 1.96708 -0.00000 0.00005 -0.00004 0.00001 1.96709 A47 2.19065 -0.00000 0.00007 -0.00003 0.00004 2.19068 A48 2.12414 0.00001 -0.00010 0.00007 -0.00004 2.12410 A49 1.95091 -0.00001 0.00000 -0.00003 -0.00003 1.95088 A50 2.09867 0.00000 -0.00006 0.00001 -0.00004 2.09862 A51 2.23358 0.00000 0.00006 0.00002 0.00007 2.23365 A52 1.99512 0.00000 -0.00002 0.00001 -0.00002 1.99511 A53 2.10079 -0.00000 -0.00006 0.00002 -0.00005 2.10075 A54 2.18722 -0.00000 0.00009 -0.00002 0.00006 2.18728 A55 2.12210 0.00000 0.00001 0.00002 0.00003 2.12213 A56 2.08024 -0.00000 0.00001 -0.00000 0.00000 2.08024 A57 2.08085 -0.00000 -0.00001 -0.00002 -0.00003 2.08082 A58 2.10471 0.00000 0.00000 0.00002 0.00002 2.10473 A59 2.10956 -0.00000 0.00002 -0.00000 0.00001 2.10957 A60 2.06890 -0.00000 -0.00002 -0.00002 -0.00003 2.06887 A61 2.08924 0.00000 0.00002 -0.00001 0.00001 2.08925 A62 2.09883 0.00000 -0.00001 0.00001 -0.00000 2.09882 A63 2.09512 -0.00000 -0.00001 0.00001 -0.00001 2.09511 A64 2.09738 -0.00000 -0.00002 0.00001 -0.00002 2.09736 A65 2.09237 0.00000 0.00002 -0.00001 0.00002 2.09238 A66 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A67 2.08824 0.00000 0.00001 0.00000 0.00002 2.08826 A68 2.09456 -0.00000 -0.00002 0.00001 -0.00001 2.09455 A69 2.10038 -0.00000 0.00001 -0.00001 -0.00000 2.10038 A70 2.10595 0.00000 -0.00000 0.00001 0.00000 2.10596 A71 2.07979 -0.00000 0.00002 -0.00001 0.00001 2.07980 A72 2.09744 0.00000 -0.00002 0.00000 -0.00001 2.09743 A73 3.14201 -0.00000 0.00004 -0.00003 0.00001 3.14202 A74 3.14136 -0.00000 -0.00052 0.00039 -0.00013 3.14123 D1 -0.00700 0.00000 -0.00005 0.00007 0.00001 -0.00698 D2 3.07992 0.00000 0.00023 -0.00005 0.00017 3.08009 D3 0.00164 -0.00000 0.00015 -0.00010 0.00005 0.00169 D4 3.13546 0.00000 0.00015 0.00004 0.00019 3.13565 D5 -2.88434 -0.00000 0.00084 -0.00049 0.00034 -2.88400 D6 -0.78177 0.00000 0.00081 -0.00045 0.00036 -0.78141 D7 1.30025 -0.00001 0.00089 -0.00060 0.00028 1.30053 D8 0.00206 0.00000 0.00002 -0.00005 -0.00003 0.00203 D9 3.13597 0.00000 -0.00007 0.00009 0.00002 3.13599 D10 -0.00439 -0.00000 0.00002 -0.00005 -0.00003 -0.00442 D11 3.13917 -0.00000 -0.00007 0.00007 -0.00000 3.13916 D12 -0.00378 -0.00000 0.00005 -0.00014 -0.00009 -0.00387 D13 -3.11448 -0.00000 0.00018 -0.00015 0.00003 -3.11445 D14 0.00105 0.00000 -0.00004 0.00012 0.00008 0.00112 D15 -3.13301 -0.00000 0.00004 -0.00001 0.00003 -3.13298 D16 0.00542 0.00000 -0.00005 0.00013 0.00008 0.00550 D17 -3.13804 0.00000 0.00004 0.00002 0.00006 -3.13798 D18 3.11291 0.00000 -0.00018 0.00014 -0.00005 3.11286 D19 -0.03055 0.00000 -0.00010 0.00003 -0.00007 -0.03062 D20 1.78109 -0.00000 -0.00003 -0.00001 -0.00003 1.78105 D21 -0.33529 0.00000 -0.00003 0.00003 -0.00000 -0.33529 D22 -2.41244 -0.00000 -0.00003 0.00002 -0.00001 -2.41245 D23 -1.32303 -0.00000 0.00013 -0.00002 0.00011 -1.32292 D24 2.84379 0.00000 0.00012 0.00002 0.00014 2.84393 D25 0.76664 -0.00000 0.00013 0.00001 0.00013 0.76677 D26 0.01060 -0.00000 -0.00006 -0.00001 -0.00007 0.01053 D27 -3.07868 -0.00000 -0.00033 0.00011 -0.00023 -3.07891 D28 -0.00949 -0.00000 0.00018 -0.00007 0.00011 -0.00938 D29 -3.14108 -0.00000 0.00003 -0.00002 0.00000 -3.14107 D30 1.14116 0.00000 -0.00012 0.00031 0.00019 1.14135 D31 -0.97606 -0.00000 -0.00020 0.00029 0.00010 -0.97596 D32 -3.02620 0.00000 -0.00000 0.00030 0.00030 -3.02590 D33 -3.05042 0.00000 -0.00013 0.00029 0.00016 -3.05026 D34 1.11554 -0.00000 -0.00020 0.00027 0.00007 1.11561 D35 -0.93460 0.00000 -0.00001 0.00028 0.00027 -0.93433 D36 -0.96166 0.00000 -0.00004 0.00024 0.00020 -0.96146 D37 -3.07888 -0.00000 -0.00012 0.00022 0.00010 -3.07877 D38 1.15417 0.00000 0.00008 0.00023 0.00031 1.15447 D39 -0.04245 -0.00000 0.00003 0.00001 0.00004 -0.04242 D40 -3.13034 -0.00000 0.00009 -0.00008 0.00002 -3.13032 D41 2.00209 -0.00000 0.00010 0.00007 0.00017 2.00226 D42 -1.08580 -0.00000 0.00017 -0.00002 0.00015 -1.08564 D43 -2.18424 0.00000 -0.00014 0.00017 0.00002 -2.18422 D44 1.01106 -0.00000 -0.00008 0.00008 0.00000 1.01106 D45 0.11421 -0.00000 -0.00051 -0.00006 -0.00056 0.11364 D46 -3.02519 0.00000 -0.00037 0.00003 -0.00034 -3.02553 D47 -1.92836 -0.00000 -0.00059 -0.00013 -0.00072 -1.92907 D48 1.21543 -0.00000 -0.00046 -0.00004 -0.00049 1.21494 D49 2.25573 -0.00000 -0.00038 -0.00017 -0.00055 2.25518 D50 -0.88367 -0.00000 -0.00024 -0.00009 -0.00032 -0.88399 D51 -3.11169 0.00000 -0.00008 0.00003 -0.00005 -3.11174 D52 -0.02661 -0.00000 -0.00011 -0.00002 -0.00013 -0.02674 D53 -0.02162 0.00000 -0.00014 0.00011 -0.00003 -0.02165 D54 3.06347 -0.00000 -0.00018 0.00006 -0.00011 3.06336 D55 0.05206 -0.00000 0.00019 -0.00018 0.00001 0.05207 D56 -3.12678 -0.00000 0.00010 0.00002 0.00012 -3.12666 D57 -3.03683 -0.00000 0.00025 -0.00027 -0.00001 -3.03684 D58 0.06752 -0.00000 0.00016 -0.00006 0.00010 0.06762 D59 3.13877 0.00000 -0.00019 0.00022 0.00003 3.13880 D60 -0.05118 -0.00000 0.00006 -0.00010 -0.00004 -0.05122 D61 0.05153 0.00000 -0.00017 0.00027 0.00010 0.05163 D62 -3.13843 0.00000 0.00008 -0.00005 0.00003 -3.13839 D63 -3.10953 -0.00000 0.00027 -0.00030 -0.00002 -3.10955 D64 0.08182 -0.00000 0.00022 -0.00019 0.00003 0.08185 D65 0.08113 -0.00000 0.00002 0.00003 0.00004 0.08118 D66 -3.01070 0.00000 -0.00004 0.00014 0.00010 -3.01060 D67 -0.03577 0.00000 -0.00000 0.00003 0.00003 -0.03575 D68 3.05364 -0.00000 0.00006 -0.00008 -0.00003 3.05361 D69 3.06524 0.00000 -0.00018 0.00020 0.00001 3.06526 D70 -0.03831 0.00000 -0.00009 -0.00001 -0.00010 -0.03841 D71 0.07520 0.00000 0.00001 0.00023 0.00024 0.07544 D72 -3.12569 0.00000 0.00032 0.00009 0.00041 -3.12527 D73 -3.06856 0.00000 -0.00012 0.00014 0.00002 -3.06854 D74 0.01374 0.00000 0.00018 0.00001 0.00019 0.01393 D75 0.00405 0.00000 -0.00022 0.00012 -0.00010 0.00395 D76 3.13507 0.00000 -0.00006 0.00007 0.00001 3.13508 D77 -3.12902 -0.00000 -0.00022 -0.00003 -0.00025 -3.12927 D78 0.00200 -0.00000 -0.00006 -0.00008 -0.00014 0.00185 D79 -3.06730 -0.00001 -0.00228 -0.00024 -0.00252 -3.06981 D80 0.07405 -0.00001 -0.00216 -0.00025 -0.00241 0.07164 D81 0.08546 -0.00001 -0.00244 -0.00019 -0.00263 0.08283 D82 -3.05637 -0.00001 -0.00233 -0.00020 -0.00253 -3.05890 D83 -3.13894 0.00000 0.00005 -0.00001 0.00004 -3.13890 D84 0.00882 -0.00000 -0.00013 -0.00001 -0.00014 0.00868 D85 0.00290 -0.00000 -0.00006 0.00000 -0.00006 0.00283 D86 -3.13254 -0.00000 -0.00024 -0.00000 -0.00024 -3.13278 D87 3.13917 -0.00000 -0.00005 0.00001 -0.00004 3.13913 D88 -0.00099 -0.00000 -0.00006 0.00000 -0.00005 -0.00105 D89 -0.00266 0.00000 0.00006 -0.00000 0.00006 -0.00260 D90 3.14037 0.00000 0.00005 -0.00001 0.00004 3.14041 D91 -0.00100 0.00000 0.00002 0.00001 0.00003 -0.00097 D92 -3.14068 -0.00000 -0.00002 -0.00000 -0.00003 -3.14071 D93 3.13457 0.00000 0.00019 0.00001 0.00020 3.13478 D94 -0.00510 0.00000 0.00015 -0.00000 0.00015 -0.00496 D95 -0.00116 0.00000 0.00002 -0.00001 0.00001 -0.00116 D96 3.14106 0.00000 -0.00001 -0.00002 -0.00003 3.14103 D97 3.13852 0.00000 0.00007 -0.00000 0.00006 3.13858 D98 -0.00245 0.00000 0.00003 -0.00000 0.00003 -0.00242 D99 0.00140 -0.00000 -0.00002 0.00001 -0.00001 0.00139 D100 -3.14103 0.00000 -0.00000 0.00001 0.00001 -3.14102 D101 -3.14082 -0.00000 0.00001 0.00001 0.00002 -3.14080 D102 -0.00007 0.00000 0.00003 0.00001 0.00004 -0.00003 D103 0.00053 -0.00000 -0.00002 -0.00000 -0.00002 0.00050 D104 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14067 D105 -3.14022 -0.00000 -0.00004 -0.00000 -0.00004 -3.14027 D106 -0.00007 -0.00000 -0.00003 0.00000 -0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.011262 0.000006 NO RMS Displacement 0.001861 0.000004 NO Predicted change in Energy=-5.125460D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182653 5.355431 7.720479 2 9 0 -0.339101 7.436085 1.426169 3 9 0 2.934574 10.160981 4.813081 4 8 0 2.698082 5.929394 5.036529 5 1 0 1.751646 5.739544 4.977272 6 7 0 5.194133 6.067565 1.656654 7 7 0 4.921277 8.135425 2.534430 8 7 0 4.744935 7.188177 3.483513 9 7 0 1.867660 7.728240 8.746954 10 7 0 -0.076869 9.141525 15.961325 11 6 0 5.188375 7.412824 1.461439 12 6 0 4.907068 5.965620 2.942153 13 6 0 4.394834 7.545379 4.835901 14 6 0 2.888617 7.321470 5.128644 15 6 0 2.002049 8.104938 4.106649 16 6 0 1.188776 7.405271 3.209245 17 6 0 0.438796 8.122467 2.288459 18 6 0 0.426429 9.518447 2.271617 19 6 0 1.258939 10.211264 3.136586 20 6 0 2.036303 9.497430 4.010205 21 6 0 2.535073 7.844399 6.466448 22 6 0 2.185675 7.123111 7.590869 23 6 0 1.761056 5.503488 9.342618 24 6 0 1.635866 6.850692 9.728544 25 6 0 1.271416 7.319566 11.074498 26 6 0 1.105875 6.427488 12.142994 27 6 0 0.759073 6.891664 13.402303 28 6 0 0.573407 8.265421 13.609360 29 6 0 0.739012 9.166956 12.547817 30 6 0 1.085352 8.692345 11.293528 31 6 0 0.214956 8.748365 14.906639 32 1 0 5.392910 7.874524 0.504680 33 1 0 4.808893 5.055560 3.515845 34 1 0 1.161174 6.322721 3.171875 35 1 0 -0.278072 10.017483 1.605721 36 1 0 2.545725 8.922265 6.592129 37 1 0 1.613624 4.620565 9.950023 38 1 0 1.251087 5.361626 12.005571 39 1 0 0.633237 6.196784 14.225153 40 1 0 0.595221 10.229428 12.711081 41 1 0 1.214708 9.381531 10.466749 42 1 0 4.651370 8.592996 4.977217 43 1 0 4.969185 6.929539 5.532033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092722 0.000000 3 F 5.666715 5.441800 0.000000 4 O 2.792613 4.952706 4.244077 0.000000 5 H 2.803301 4.456434 4.579888 0.967106 0.000000 6 N 6.807799 5.704616 5.641338 4.203918 4.794249 7 N 6.490265 5.421152 3.638971 4.008700 4.664148 8 N 5.279785 5.490131 3.725952 2.861119 3.645494 9 N 2.604438 7.651735 4.746777 4.206269 4.263668 10 N 9.346202 14.637215 11.592732 11.720465 11.643296 11 C 7.241741 5.527637 4.885231 4.602543 5.193463 12 C 5.534182 5.655331 4.999215 3.044231 3.761583 13 C 4.243867 5.835097 2.995705 2.351729 3.204289 14 C 3.328860 4.913208 2.857361 1.408071 1.953997 15 C 4.544467 3.621232 2.365578 2.466198 2.532938 16 C 5.053798 2.348344 3.635112 2.791986 2.493469 17 C 6.340692 1.348995 4.093674 4.179215 3.825129 18 C 7.078498 2.374248 3.628041 5.068181 4.832895 19 C 6.741250 3.630548 2.370848 4.900544 4.860778 20 C 5.562707 4.070495 1.375428 3.771230 3.890752 21 C 2.809227 5.816529 2.873982 2.395514 2.694776 22 C 1.772428 6.669031 4.183971 2.865689 2.988900 23 C 1.682557 8.415210 6.601976 4.427393 4.371733 24 C 2.562637 8.554099 6.066830 4.898172 4.880844 25 C 3.992195 9.782515 7.074255 6.358067 6.316902 26 C 4.676259 10.860735 8.426787 7.299662 7.227576 27 C 6.055553 12.038695 9.444362 8.641290 8.561176 28 C 6.762886 12.245433 9.302837 9.135901 9.070901 29 C 6.317833 11.307047 8.101526 8.410661 8.371722 30 C 5.010563 10.048484 6.897297 7.027434 7.004147 31 C 8.186863 13.555520 10.548541 10.560851 10.488410 32 H 8.289713 5.822140 5.462015 5.619901 6.149880 33 H 4.966489 6.044458 5.591172 2.744374 3.456929 34 H 4.761184 2.556930 4.535498 2.448210 1.987011 35 H 8.073424 2.588354 4.541900 6.110680 5.812734 36 H 3.758631 6.100663 2.202415 3.376445 3.656232 37 H 2.415510 9.186750 7.670026 5.199183 5.098962 38 H 4.385187 10.897515 8.809078 7.140287 7.056229 39 H 6.739388 12.895554 10.468912 9.421565 9.326479 40 H 7.154152 11.662974 8.237455 9.044946 9.017104 41 H 4.968742 9.377162 5.960658 6.603403 6.609593 42 H 4.909367 6.233233 2.330859 3.303579 4.068241 43 H 3.877096 6.729979 3.885711 2.530558 3.475112 6 7 8 9 10 6 N 0.000000 7 N 2.262960 0.000000 8 N 2.189741 1.352455 0.000000 9 N 8.005974 6.934395 6.022806 0.000000 10 N 15.551730 14.362284 13.518919 7.604322 0.000000 11 C 1.359362 1.320910 2.082280 8.012825 15.522819 12 C 1.321101 2.207826 1.346849 6.785318 14.297721 13 C 3.595890 2.433529 1.441915 4.660084 12.096234 14 C 4.352286 3.394727 2.483977 3.781532 11.377772 15 C 4.510296 3.315825 2.958407 4.657509 12.080139 16 C 4.499210 3.862650 3.573320 5.588507 12.931820 17 C 5.218719 4.489243 4.565510 6.626403 13.720483 18 C 5.917581 4.710146 5.054536 6.871097 13.704141 19 C 5.903066 4.252577 4.627264 6.165402 12.938418 20 C 5.222554 3.515116 3.598158 5.059176 12.141723 21 C 5.775973 4.608626 3.769883 2.379000 9.932646 22 C 6.736461 5.837454 4.839878 1.343074 8.902676 23 C 8.436720 7.953962 6.787549 2.305581 7.773067 24 C 8.856069 8.012474 6.984312 1.336913 6.857765 25 C 10.278667 9.323083 8.348991 2.437208 5.386881 26 C 11.260850 10.478495 9.423801 3.715557 4.831617 27 C 12.582098 11.703912 10.693803 4.858097 3.508456 28 C 13.001879 11.898527 11.004312 5.060301 2.592712 29 C 12.168474 10.900611 10.105672 4.217856 3.509750 30 C 10.800042 9.578428 8.755079 2.833116 4.831237 31 C 14.406283 13.251291 12.387199 6.458623 1.162798 32 H 2.152128 2.100093 3.124802 8.965705 16.444806 33 H 2.151547 3.234404 2.133821 6.569518 13.980549 34 H 4.315758 4.222630 3.699929 5.792764 13.154788 35 H 6.749035 5.606948 6.063140 7.800129 14.383712 36 H 6.286676 4.767314 4.184146 2.555140 9.731799 37 H 9.148433 8.847928 7.629777 3.342089 7.709254 38 H 11.097119 10.529329 9.389821 4.074262 5.630195 39 H 13.371075 12.602326 11.544339 5.820638 3.491424 40 H 12.675624 11.254502 10.564911 4.856886 3.492754 41 H 10.219392 8.843818 8.126432 2.473340 5.649437 42 H 4.206963 2.499886 2.052663 4.765266 11.971122 43 H 3.976451 3.231421 2.076925 4.537962 11.795155 11 12 13 14 15 11 C 0.000000 12 C 2.089509 0.000000 13 C 3.469045 2.518790 0.000000 14 C 4.329622 3.270048 1.550653 0.000000 15 C 4.198670 3.791025 2.563266 1.563425 0.000000 16 C 4.364823 3.996202 3.597839 2.565262 1.398671 17 C 4.872992 5.004474 4.740541 3.835344 2.397891 18 C 5.269361 5.757458 5.120233 4.364823 2.801415 19 C 5.106647 5.601084 4.452914 3.869761 2.435127 20 C 4.558218 4.675009 3.170953 2.590781 1.396248 21 C 5.681231 4.645086 2.491346 1.479246 2.433238 22 C 6.831549 5.509658 3.556479 2.568273 3.624567 23 C 8.803696 7.146811 5.605051 4.725889 5.851580 24 C 9.015616 7.585461 5.659722 4.790626 5.771735 25 C 10.380856 9.010337 6.980460 6.161860 7.049932 26 C 11.477514 9.965835 8.090769 7.292358 8.258318 27 C 12.746551 11.290623 9.328952 8.554130 9.456543 28 C 13.022935 11.741338 9.596632 8.841594 9.610842 29 C 12.074005 10.949430 8.687243 7.941710 8.600957 30 C 10.730422 9.580501 7.346370 6.567866 7.268879 31 C 14.397638 13.149468 10.969882 10.236879 10.965741 32 H 1.081845 3.133884 4.456901 5.287569 4.952293 33 H 3.149807 1.080264 2.848367 3.379782 4.186422 34 H 4.509131 3.769883 3.836722 2.794728 2.181094 35 H 6.056988 6.714858 6.195273 5.450448 3.887341 36 H 5.965399 5.257377 2.898164 2.195885 2.672305 37 H 9.624532 7.859147 6.514899 5.671525 6.814452 38 H 11.440646 9.791657 8.127490 7.335845 8.395396 39 H 13.606632 12.067525 10.204234 9.439182 10.387436 40 H 12.473362 11.498001 9.146564 8.438556 8.973787 41 H 10.038000 9.051050 6.722433 5.961643 6.534559 42 H 3.747249 3.333163 1.087788 2.178764 2.831076 43 H 4.105039 2.764141 1.092584 2.155250 3.495309 16 17 18 19 20 16 C 0.000000 17 C 1.387331 0.000000 18 C 2.434304 1.396137 0.000000 19 C 2.807810 2.398963 1.386087 0.000000 20 C 2.395197 2.721573 2.369561 1.370060 0.000000 21 C 3.551721 4.682659 4.984519 4.280018 3.002401 22 C 4.502449 5.671494 6.093195 5.498742 4.298937 23 C 6.446902 7.639933 8.240157 7.805774 6.667980 24 C 6.558102 7.642333 8.011580 7.408740 6.313871 25 C 7.866153 8.861850 9.112617 8.448226 7.431849 26 C 8.987480 10.021468 10.366280 9.770148 8.742568 27 C 10.215031 11.186375 11.441277 10.800675 9.830201 28 C 10.453752 11.322604 11.407721 10.674046 9.787834 29 C 9.513924 10.316759 10.286960 9.483258 8.641933 30 C 8.186751 9.046218 9.083585 8.298974 7.389132 31 C 11.814451 12.635676 12.660234 11.906474 11.072971 32 H 5.020918 5.271298 5.521818 5.429271 5.117552 33 H 4.326707 5.478151 6.377417 6.271147 5.259454 34 H 1.083546 2.131041 3.400438 3.889931 3.398150 35 H 3.398027 2.138017 1.090310 2.177959 3.377622 36 H 3.947972 4.858024 4.849089 3.906163 2.693818 37 H 7.305694 8.505475 9.184585 8.820694 7.697007 38 H 9.030820 10.134314 10.616454 10.108311 9.035891 39 H 11.095913 12.092590 12.408193 11.809483 10.826266 40 H 9.930410 10.634604 10.465008 9.597490 8.849733 41 H 7.521810 8.310939 8.234095 7.377107 6.509640 42 H 4.065216 5.019622 5.101653 4.185129 2.931159 43 H 4.462417 5.698094 6.161931 5.502165 4.184714 21 22 23 24 25 21 C 0.000000 22 C 1.380818 0.000000 23 C 3.788314 2.423242 0.000000 24 C 3.526655 2.223995 1.406973 0.000000 25 C 4.806912 3.606956 2.556813 1.471142 0.000000 26 C 6.022742 4.729874 3.020786 2.507900 1.401746 27 C 7.222740 5.988450 4.405911 3.777162 2.421626 28 C 7.419338 6.334549 5.219567 4.265092 2.794170 29 C 6.477503 5.553510 4.973819 3.757356 2.422184 30 C 5.110910 4.169279 3.798873 2.478694 1.402540 31 C 8.799825 7.748914 6.624046 5.694982 4.224084 32 H 6.611416 7.814413 9.844862 10.012156 11.358509 33 H 4.653379 5.268953 6.590996 7.203348 8.647121 34 H 3.880376 4.606271 6.253725 6.594998 7.966009 35 H 6.021856 7.090094 9.186608 8.925916 9.966815 36 H 1.085221 2.089037 4.457458 3.867345 4.927894 37 H 4.835025 3.486486 1.081772 2.241209 2.943833 38 H 6.204407 4.844159 2.715053 2.747768 2.168142 39 H 8.156539 6.876182 5.058833 4.653210 3.405076 40 H 6.960375 6.196395 5.919478 4.625400 3.406309 41 H 4.484255 3.783375 4.074480 2.669731 2.150413 42 H 2.693867 3.882189 6.079120 5.891009 7.086787 43 H 2.763151 3.467594 5.181338 5.359845 6.674169 26 27 28 29 30 26 C 0.000000 27 C 1.386214 0.000000 28 C 2.410756 1.401625 0.000000 29 C 2.793413 2.430536 1.402521 0.000000 30 C 2.419006 2.792104 2.409861 1.385080 0.000000 31 C 3.717249 2.450802 1.429914 2.452324 3.716893 32 H 12.486911 13.739983 13.968287 12.975604 11.645734 33 H 9.488005 10.840405 11.407086 10.725858 9.358596 34 H 8.971902 10.254124 10.632998 9.806946 8.460622 35 H 11.217732 12.247684 12.160678 11.022129 9.872615 36 H 6.253734 7.327615 7.318676 6.228508 4.928358 37 H 2.886504 4.219761 5.268565 5.308781 4.320124 38 H 1.084451 2.129309 3.385767 3.877730 3.410009 39 H 2.147556 1.084332 2.159176 3.412707 3.876424 40 H 3.877916 3.412522 2.159793 1.084517 2.147628 41 H 3.398237 3.876148 3.396023 2.145501 1.084101 42 H 8.283014 9.435390 9.552538 8.541075 7.254112 43 H 7.673463 8.925673 9.292505 8.492445 7.168436 31 32 33 34 35 31 C 0.000000 32 H 15.329423 0.000000 33 H 12.825415 4.165903 0.000000 34 H 12.020140 5.237328 3.876837 0.000000 35 H 13.370421 6.161542 7.358428 4.263276 0.000000 36 H 8.636771 6.801562 5.434782 4.513618 5.834175 37 H 6.600231 10.681093 7.197056 7.003238 10.115959 38 H 4.578184 12.479577 9.210164 8.886280 11.496617 39 H 2.673939 14.619189 11.551095 11.066596 13.216592 40 H 2.675561 13.325149 11.361175 10.323716 11.141660 41 H 4.594891 10.907394 8.941323 7.910396 9.008365 42 H 10.876549 4.590171 3.830650 4.538159 6.139671 43 H 10.667430 5.132915 2.757264 4.521010 7.244656 36 37 38 39 40 36 H 0.000000 37 H 5.536144 0.000000 38 H 6.607541 2.214922 0.000000 39 H 8.327600 4.660726 2.450668 0.000000 40 H 6.553984 6.334029 4.962197 4.307677 0.000000 41 H 4.122525 4.805511 4.304525 4.960477 2.477845 42 H 2.673967 7.052440 8.449937 10.363955 8.884981 43 H 3.311785 6.009142 7.628191 9.742059 9.031033 41 42 43 41 H 0.000000 42 H 6.524369 0.000000 43 H 6.667817 1.782111 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150698 0.0583490 0.0551715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5870472529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.002533 -0.001475 0.000860 Rot= 1.000000 0.000026 -0.000007 -0.000094 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2044 752. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2718 2488. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801566 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007071 -0.000005888 -0.000005064 2 9 -0.000001259 0.000004610 0.000007391 3 9 0.000006183 0.000014752 0.000006073 4 8 -0.000013799 0.000006996 -0.000012003 5 1 0.000009680 0.000000021 0.000005898 6 7 -0.000003292 -0.000005754 0.000013397 7 7 0.000009646 0.000003547 0.000005074 8 7 -0.000013055 0.000002745 0.000003278 9 7 -0.000001861 -0.000007087 -0.000011798 10 7 0.000003403 0.000002739 0.000010431 11 6 -0.000007943 -0.000005241 -0.000001537 12 6 0.000007193 -0.000006246 -0.000021032 13 6 0.000008237 -0.000003685 -0.000010193 14 6 0.000036061 -0.000008944 0.000007486 15 6 -0.000021914 0.000014765 -0.000019175 16 6 -0.000006396 -0.000001199 0.000001811 17 6 0.000003026 -0.000022078 -0.000003475 18 6 0.000001723 0.000029060 0.000003793 19 6 0.000009735 -0.000013128 0.000004773 20 6 -0.000023449 -0.000003924 -0.000008809 21 6 -0.000013614 0.000007388 0.000006829 22 6 -0.000010321 0.000013876 0.000004244 23 6 -0.000006489 0.000012653 0.000019271 24 6 0.000007442 -0.000018278 -0.000013728 25 6 0.000000118 -0.000007552 0.000006720 26 6 -0.000002885 -0.000001819 0.000003795 27 6 0.000003184 -0.000011275 0.000001858 28 6 0.000000297 0.000007648 0.000014141 29 6 0.000003464 0.000002403 -0.000006747 30 6 0.000003054 0.000010033 0.000007662 31 6 0.000003391 -0.000007747 -0.000020115 32 1 -0.000003261 0.000000460 0.000002604 33 1 -0.000001416 0.000001834 -0.000002859 34 1 0.000004131 0.000004550 0.000006004 35 1 0.000003209 -0.000001364 0.000003448 36 1 0.000004565 -0.000004979 -0.000004461 37 1 0.000002267 0.000002223 -0.000002479 38 1 -0.000002131 0.000004786 0.000001961 39 1 0.000001771 0.000001472 -0.000001838 40 1 0.000003681 -0.000001733 -0.000000045 41 1 0.000001673 -0.000002357 0.000001570 42 1 -0.000004141 -0.000009513 -0.000001536 43 1 -0.000006981 0.000001227 -0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036061 RMS 0.000009215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021243 RMS 0.000005458 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= -6.60D-08 DEPred=-5.13D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.37D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00109 0.00270 0.00836 0.01059 0.01171 Eigenvalues --- 0.01191 0.01474 0.01555 0.01717 0.01783 Eigenvalues --- 0.01795 0.01841 0.02018 0.02057 0.02063 Eigenvalues --- 0.02066 0.02127 0.02129 0.02133 0.02153 Eigenvalues --- 0.02170 0.02171 0.02196 0.02200 0.02206 Eigenvalues --- 0.02248 0.02292 0.02307 0.02369 0.02448 Eigenvalues --- 0.02480 0.02511 0.02584 0.03711 0.04540 Eigenvalues --- 0.05507 0.06217 0.06565 0.06893 0.07477 Eigenvalues --- 0.08340 0.08475 0.09425 0.11793 0.12891 Eigenvalues --- 0.15798 0.15899 0.15966 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16012 0.16057 0.16226 Eigenvalues --- 0.16621 0.17822 0.20948 0.22034 0.22049 Eigenvalues --- 0.22511 0.23006 0.23465 0.23582 0.23763 Eigenvalues --- 0.23860 0.24036 0.24579 0.24883 0.24973 Eigenvalues --- 0.25004 0.25106 0.25289 0.25842 0.26874 Eigenvalues --- 0.27328 0.28030 0.31093 0.32699 0.34302 Eigenvalues --- 0.34422 0.34597 0.34959 0.35217 0.35320 Eigenvalues --- 0.35358 0.35394 0.35441 0.35524 0.35724 Eigenvalues --- 0.35800 0.35880 0.36220 0.36911 0.38840 Eigenvalues --- 0.39912 0.41152 0.41524 0.41716 0.42361 Eigenvalues --- 0.43295 0.44325 0.45135 0.45421 0.46188 Eigenvalues --- 0.46528 0.46643 0.46900 0.47197 0.48339 Eigenvalues --- 0.48927 0.49515 0.51455 0.52072 0.53410 Eigenvalues --- 0.53774 0.54224 0.55275 0.56780 0.59656 Eigenvalues --- 0.62995 0.66731 1.26987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.11233030D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45123 0.77448 -0.89860 -0.32712 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00175006 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000197 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 3.34940 0.00001 -0.00011 0.00003 -0.00007 3.34933 R2 3.17957 0.00001 -0.00000 0.00004 0.00003 3.17961 R3 2.54923 -0.00001 0.00003 -0.00002 0.00001 2.54924 R4 2.59918 0.00001 -0.00006 -0.00002 -0.00007 2.59911 R5 1.82757 -0.00001 0.00005 -0.00003 0.00002 1.82758 R6 2.66087 -0.00001 -0.00008 0.00002 -0.00006 2.66081 R7 2.56882 0.00000 -0.00003 0.00001 -0.00002 2.56880 R8 2.49652 -0.00002 0.00003 -0.00002 0.00001 2.49653 R9 2.55577 -0.00001 -0.00001 0.00000 -0.00001 2.55576 R10 2.49616 0.00000 0.00001 -0.00000 0.00001 2.49617 R11 2.54518 0.00001 -0.00002 0.00001 -0.00001 2.54517 R12 2.72482 -0.00000 0.00001 -0.00000 0.00001 2.72484 R13 2.53804 -0.00001 0.00003 -0.00003 0.00001 2.53805 R14 2.52640 0.00001 -0.00004 0.00005 0.00001 2.52641 R15 2.19737 0.00001 -0.00002 0.00001 -0.00001 2.19736 R16 2.04439 -0.00000 0.00001 -0.00001 0.00000 2.04439 R17 2.04140 -0.00000 0.00001 -0.00001 0.00000 2.04140 R18 2.93031 -0.00000 0.00001 -0.00001 0.00001 2.93032 R19 2.05562 -0.00001 0.00003 -0.00003 0.00000 2.05562 R20 2.06468 -0.00001 0.00003 -0.00002 0.00001 2.06469 R21 2.95444 0.00002 0.00001 0.00007 0.00008 2.95453 R22 2.79537 0.00001 -0.00005 0.00001 -0.00004 2.79533 R23 2.64311 -0.00001 0.00006 -0.00004 0.00002 2.64313 R24 2.63853 0.00000 -0.00002 0.00002 -0.00000 2.63852 R25 2.62168 -0.00001 0.00001 -0.00001 -0.00000 2.62167 R26 2.04761 -0.00000 0.00002 -0.00001 0.00001 2.04761 R27 2.63832 0.00002 -0.00007 0.00006 -0.00001 2.63831 R28 2.61933 -0.00001 0.00002 -0.00004 -0.00002 2.61931 R29 2.06039 -0.00001 0.00002 -0.00002 0.00000 2.06039 R30 2.58904 -0.00002 0.00009 -0.00006 0.00003 2.58907 R31 2.60937 0.00001 -0.00000 0.00002 0.00002 2.60939 R32 2.05077 -0.00001 0.00002 -0.00002 0.00000 2.05077 R33 2.65879 -0.00002 0.00008 -0.00007 0.00002 2.65881 R34 2.04425 -0.00000 0.00002 -0.00001 0.00000 2.04426 R35 2.78006 0.00001 -0.00003 0.00004 0.00001 2.78007 R36 2.64892 0.00000 -0.00000 0.00001 0.00001 2.64892 R37 2.65042 0.00001 -0.00001 0.00001 0.00001 2.65042 R38 2.61956 -0.00000 -0.00001 0.00000 -0.00001 2.61955 R39 2.04932 -0.00001 0.00001 -0.00002 -0.00001 2.04931 R40 2.64869 0.00001 -0.00002 0.00001 -0.00001 2.64868 R41 2.04909 -0.00000 0.00002 -0.00001 0.00001 2.04910 R42 2.65038 0.00000 -0.00002 0.00001 -0.00001 2.65037 R43 2.70215 -0.00001 0.00005 -0.00004 0.00001 2.70216 R44 2.61742 -0.00001 0.00001 -0.00001 0.00000 2.61742 R45 2.04944 -0.00000 0.00001 -0.00001 0.00000 2.04944 R46 2.04865 -0.00000 0.00000 -0.00001 -0.00000 2.04865 A1 1.55396 0.00000 0.00001 0.00001 0.00002 1.55398 A2 1.90764 0.00000 -0.00002 0.00003 0.00000 1.90764 A3 1.78768 -0.00000 -0.00001 0.00000 -0.00001 1.78767 A4 1.78570 -0.00000 -0.00004 0.00002 -0.00002 1.78568 A5 1.91558 -0.00000 0.00004 -0.00002 0.00001 1.91560 A6 2.11336 -0.00000 0.00001 -0.00001 0.00001 2.11336 A7 2.25375 0.00000 -0.00005 0.00003 -0.00002 2.25373 A8 1.95768 0.00001 -0.00001 0.00002 0.00001 1.95770 A9 2.01039 0.00000 0.00003 -0.00001 0.00002 2.01041 A10 2.15142 0.00000 -0.00002 0.00002 -0.00001 2.15141 A11 2.12135 -0.00000 -0.00001 -0.00000 -0.00001 2.12133 A12 1.92541 0.00000 -0.00002 0.00002 -0.00000 1.92540 A13 2.21619 -0.00000 -0.00004 0.00001 -0.00003 2.21616 A14 2.14159 -0.00000 0.00006 -0.00003 0.00003 2.14162 A15 1.95750 0.00001 -0.00003 0.00004 0.00000 1.95750 A16 1.87881 0.00000 0.00001 -0.00000 0.00001 1.87881 A17 1.90743 -0.00000 -0.00006 0.00003 -0.00003 1.90741 A18 1.92156 -0.00000 0.00000 -0.00000 0.00000 1.92156 A19 1.88488 -0.00001 0.00005 -0.00004 0.00000 1.88488 A20 1.91356 0.00000 0.00003 -0.00002 0.00001 1.91357 A21 1.83573 -0.00001 0.00011 -0.00006 0.00005 1.83578 A22 1.95620 -0.00000 0.00009 -0.00009 -0.00000 1.95620 A23 1.95661 0.00000 0.00010 -0.00006 0.00004 1.95665 A24 1.93376 0.00001 -0.00011 0.00009 -0.00002 1.93375 A25 1.93034 0.00001 -0.00010 0.00014 0.00003 1.93037 A26 1.85303 -0.00001 -0.00010 -0.00000 -0.00010 1.85293 A27 2.09262 -0.00002 0.00005 -0.00010 -0.00004 2.09258 A28 2.13060 0.00002 -0.00006 0.00007 0.00002 2.13061 A29 2.05877 0.00001 -0.00000 0.00003 0.00003 2.05880 A30 2.07325 -0.00000 -0.00005 0.00003 -0.00001 2.07323 A31 2.13734 -0.00001 0.00017 -0.00009 0.00008 2.13742 A32 2.07125 0.00001 -0.00012 0.00006 -0.00006 2.07119 A33 2.06343 0.00000 -0.00001 0.00000 -0.00001 2.06342 A34 2.08971 0.00000 -0.00004 0.00003 -0.00001 2.08970 A35 2.12904 -0.00000 0.00005 -0.00004 0.00001 2.12906 A36 2.07937 -0.00000 0.00002 -0.00004 -0.00002 2.07935 A37 2.06093 -0.00000 0.00004 0.00001 0.00004 2.06097 A38 2.14175 0.00000 -0.00006 0.00003 -0.00002 2.14173 A39 2.06949 0.00000 -0.00006 0.00010 0.00005 2.06954 A40 2.04523 0.00001 -0.00004 0.00009 0.00005 2.04528 A41 2.08451 -0.00001 0.00002 -0.00001 0.00001 2.08451 A42 2.15286 -0.00000 0.00002 -0.00008 -0.00006 2.15280 A43 2.22972 -0.00000 0.00002 -0.00001 0.00001 2.22974 A44 2.04149 -0.00000 0.00005 -0.00002 0.00003 2.04152 A45 2.01197 0.00001 -0.00007 0.00003 -0.00005 2.01192 A46 1.96709 -0.00001 0.00003 -0.00003 0.00000 1.96709 A47 2.19068 -0.00000 0.00005 -0.00002 0.00003 2.19072 A48 2.12410 0.00001 -0.00007 0.00004 -0.00003 2.12407 A49 1.95088 -0.00000 -0.00002 -0.00000 -0.00002 1.95086 A50 2.09862 -0.00000 -0.00005 -0.00000 -0.00005 2.09857 A51 2.23365 0.00000 0.00007 0.00001 0.00007 2.23372 A52 1.99511 0.00000 -0.00001 0.00000 -0.00001 1.99509 A53 2.10075 0.00000 -0.00006 0.00001 -0.00005 2.10070 A54 2.18728 -0.00000 0.00007 -0.00001 0.00006 2.18734 A55 2.12213 0.00001 0.00001 0.00002 0.00003 2.12216 A56 2.08024 -0.00000 0.00001 -0.00001 -0.00000 2.08024 A57 2.08082 -0.00000 -0.00002 -0.00001 -0.00003 2.08079 A58 2.10473 0.00000 0.00001 0.00001 0.00002 2.10475 A59 2.10957 0.00000 0.00001 0.00000 0.00002 2.10959 A60 2.06887 -0.00000 -0.00002 -0.00001 -0.00003 2.06883 A61 2.08925 -0.00000 0.00002 -0.00001 0.00000 2.08925 A62 2.09882 0.00000 -0.00000 0.00000 -0.00000 2.09882 A63 2.09511 0.00000 -0.00001 0.00001 -0.00000 2.09511 A64 2.09736 0.00000 -0.00002 0.00001 -0.00001 2.09734 A65 2.09238 -0.00000 0.00002 -0.00001 0.00001 2.09240 A66 2.09344 0.00000 0.00000 0.00000 0.00000 2.09345 A67 2.08826 0.00000 0.00002 -0.00001 0.00001 2.08827 A68 2.09455 0.00000 -0.00002 0.00001 -0.00001 2.09454 A69 2.10038 -0.00000 0.00000 -0.00001 -0.00000 2.10037 A70 2.10596 0.00000 0.00000 0.00001 0.00001 2.10597 A71 2.07980 -0.00000 0.00001 -0.00001 0.00000 2.07980 A72 2.09743 0.00000 -0.00001 0.00000 -0.00001 2.09742 A73 3.14202 -0.00000 0.00003 -0.00004 -0.00001 3.14201 A74 3.14123 0.00000 -0.00009 0.00009 -0.00000 3.14123 D1 -0.00698 0.00000 0.00006 0.00001 0.00007 -0.00691 D2 3.08009 -0.00000 0.00026 -0.00011 0.00015 3.08024 D3 0.00169 -0.00000 0.00001 -0.00002 -0.00001 0.00168 D4 3.13565 0.00000 0.00015 0.00002 0.00017 3.13582 D5 -2.88400 -0.00000 0.00052 -0.00016 0.00036 -2.88364 D6 -0.78141 0.00000 0.00051 -0.00014 0.00037 -0.78104 D7 1.30053 -0.00001 0.00052 -0.00025 0.00027 1.30080 D8 0.00203 0.00000 -0.00008 0.00010 0.00002 0.00205 D9 3.13599 -0.00000 -0.00003 0.00002 -0.00001 3.13598 D10 -0.00442 0.00000 0.00005 -0.00004 0.00001 -0.00440 D11 3.13916 -0.00000 -0.00003 0.00001 -0.00001 3.13915 D12 -0.00387 0.00000 -0.00004 0.00008 0.00005 -0.00382 D13 -3.11445 0.00000 0.00009 0.00001 0.00009 -3.11436 D14 0.00112 -0.00000 0.00007 -0.00011 -0.00004 0.00108 D15 -3.13298 -0.00000 0.00002 -0.00003 -0.00001 -3.13299 D16 0.00550 -0.00000 -0.00001 -0.00002 -0.00004 0.00546 D17 -3.13798 -0.00000 0.00006 -0.00008 -0.00001 -3.13799 D18 3.11286 -0.00000 -0.00015 0.00006 -0.00009 3.11277 D19 -0.03062 0.00000 -0.00007 0.00000 -0.00006 -0.03069 D20 1.78105 0.00000 -0.00002 0.00008 0.00006 1.78111 D21 -0.33529 0.00000 -0.00001 0.00006 0.00005 -0.33523 D22 -2.41245 0.00000 -0.00002 0.00007 0.00005 -2.41239 D23 -1.32292 0.00000 0.00013 -0.00001 0.00012 -1.32280 D24 2.84393 -0.00000 0.00014 -0.00003 0.00011 2.84404 D25 0.76677 -0.00000 0.00013 -0.00002 0.00011 0.76688 D26 0.01053 -0.00000 -0.00012 0.00001 -0.00012 0.01041 D27 -3.07891 0.00000 -0.00031 0.00012 -0.00019 -3.07910 D28 -0.00938 -0.00000 0.00013 -0.00002 0.00011 -0.00927 D29 -3.14107 0.00000 0.00003 -0.00001 0.00002 -3.14105 D30 1.14135 -0.00000 -0.00007 -0.00005 -0.00012 1.14123 D31 -0.97596 -0.00000 -0.00019 0.00005 -0.00014 -0.97611 D32 -3.02590 -0.00000 0.00006 -0.00009 -0.00003 -3.02593 D33 -3.05026 -0.00000 -0.00008 -0.00003 -0.00011 -3.05038 D34 1.11561 0.00000 -0.00020 0.00007 -0.00013 1.11548 D35 -0.93433 0.00000 0.00005 -0.00007 -0.00002 -0.93434 D36 -0.96146 -0.00000 -0.00001 -0.00008 -0.00010 -0.96156 D37 -3.07877 -0.00000 -0.00013 0.00002 -0.00012 -3.07889 D38 1.15447 -0.00000 0.00012 -0.00012 0.00000 1.15447 D39 -0.04242 0.00000 0.00001 0.00001 0.00002 -0.04240 D40 -3.13032 -0.00000 0.00008 -0.00013 -0.00004 -3.13037 D41 2.00226 -0.00001 0.00014 -0.00007 0.00007 2.00233 D42 -1.08564 -0.00001 0.00021 -0.00020 0.00001 -1.08564 D43 -2.18422 0.00001 -0.00011 0.00014 0.00004 -2.18418 D44 1.01106 0.00001 -0.00003 0.00001 -0.00002 1.01104 D45 0.11364 0.00000 -0.00055 0.00010 -0.00044 0.11320 D46 -3.02553 0.00000 -0.00035 0.00009 -0.00026 -3.02579 D47 -1.92907 0.00001 -0.00069 0.00013 -0.00055 -1.92963 D48 1.21494 0.00001 -0.00049 0.00012 -0.00037 1.21457 D49 2.25518 -0.00001 -0.00044 -0.00005 -0.00049 2.25469 D50 -0.88399 -0.00001 -0.00025 -0.00006 -0.00031 -0.88430 D51 -3.11174 0.00000 -0.00004 -0.00001 -0.00004 -3.11179 D52 -0.02674 0.00000 -0.00011 0.00001 -0.00011 -0.02684 D53 -0.02165 0.00000 -0.00011 0.00012 0.00001 -0.02164 D54 3.06336 0.00000 -0.00019 0.00014 -0.00005 3.06331 D55 0.05207 -0.00000 0.00011 -0.00002 0.00009 0.05216 D56 -3.12666 -0.00000 0.00006 0.00002 0.00009 -3.12658 D57 -3.03684 -0.00000 0.00018 -0.00014 0.00003 -3.03680 D58 0.06762 -0.00000 0.00013 -0.00010 0.00003 0.06765 D59 3.13880 0.00000 -0.00006 0.00006 -0.00000 3.13880 D60 -0.05122 -0.00000 0.00003 -0.00008 -0.00004 -0.05126 D61 0.05163 0.00000 0.00000 0.00005 0.00005 0.05168 D62 -3.13839 0.00000 0.00010 -0.00009 0.00001 -3.13838 D63 -3.10955 -0.00000 0.00013 -0.00014 -0.00001 -3.10957 D64 0.08185 -0.00000 0.00011 -0.00006 0.00005 0.08191 D65 0.08118 -0.00000 0.00003 -0.00000 0.00003 0.08120 D66 -3.01060 -0.00000 0.00001 0.00008 0.00009 -3.01051 D67 -0.03575 0.00000 -0.00001 0.00002 0.00001 -0.03573 D68 3.05361 -0.00000 0.00001 -0.00006 -0.00005 3.05356 D69 3.06526 0.00000 -0.00012 0.00007 -0.00005 3.06521 D70 -0.03841 0.00000 -0.00007 0.00003 -0.00004 -0.03845 D71 0.07544 0.00001 0.00018 0.00010 0.00029 0.07572 D72 -3.12527 0.00000 0.00040 -0.00002 0.00037 -3.12490 D73 -3.06854 0.00000 -0.00001 0.00012 0.00011 -3.06843 D74 0.01393 0.00000 0.00020 -0.00001 0.00019 0.01412 D75 0.00395 0.00000 -0.00008 0.00003 -0.00006 0.00390 D76 3.13508 0.00000 0.00002 0.00002 0.00004 3.13512 D77 -3.12927 -0.00000 -0.00023 -0.00002 -0.00025 -3.12952 D78 0.00185 -0.00000 -0.00013 -0.00003 -0.00015 0.00170 D79 -3.06981 -0.00001 -0.00244 -0.00006 -0.00251 -3.07232 D80 0.07164 -0.00001 -0.00233 -0.00009 -0.00242 0.06922 D81 0.08283 -0.00001 -0.00256 -0.00005 -0.00260 0.08023 D82 -3.05890 -0.00001 -0.00244 -0.00007 -0.00252 -3.06142 D83 -3.13890 -0.00000 0.00005 -0.00002 0.00003 -3.13887 D84 0.00868 -0.00000 -0.00013 -0.00002 -0.00015 0.00852 D85 0.00283 -0.00000 -0.00007 0.00001 -0.00006 0.00277 D86 -3.13278 -0.00000 -0.00025 0.00001 -0.00024 -3.13302 D87 3.13913 0.00000 -0.00005 0.00002 -0.00003 3.13910 D88 -0.00105 0.00000 -0.00006 0.00002 -0.00004 -0.00109 D89 -0.00260 0.00000 0.00007 -0.00001 0.00006 -0.00254 D90 3.14041 0.00000 0.00005 -0.00001 0.00004 3.14045 D91 -0.00097 0.00000 0.00003 -0.00000 0.00003 -0.00094 D92 -3.14071 -0.00000 -0.00003 -0.00000 -0.00003 -3.14074 D93 3.13478 0.00000 0.00021 -0.00000 0.00020 3.13498 D94 -0.00496 0.00000 0.00015 -0.00001 0.00014 -0.00481 D95 -0.00116 -0.00000 0.00001 -0.00000 0.00001 -0.00115 D96 3.14103 -0.00000 -0.00003 0.00000 -0.00003 3.14100 D97 3.13858 0.00000 0.00007 0.00000 0.00007 3.13865 D98 -0.00242 0.00000 0.00002 0.00001 0.00003 -0.00239 D99 0.00139 0.00000 -0.00001 0.00000 -0.00001 0.00138 D100 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D101 -3.14080 0.00000 0.00003 -0.00000 0.00003 -3.14077 D102 -0.00003 0.00000 0.00005 0.00000 0.00005 0.00002 D103 0.00050 -0.00000 -0.00003 0.00000 -0.00002 0.00048 D104 3.14067 0.00000 -0.00001 0.00000 -0.00001 3.14066 D105 -3.14027 -0.00000 -0.00004 -0.00000 -0.00004 -3.14031 D106 -0.00010 -0.00000 -0.00002 -0.00000 -0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010794 0.000006 NO RMS Displacement 0.001750 0.000004 NO Predicted change in Energy=-3.643444D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183738 5.355326 7.720673 2 9 0 -0.339770 7.434902 1.427355 3 9 0 2.934065 10.161058 4.813079 4 8 0 2.699205 5.929338 5.036642 5 1 0 1.752825 5.739180 4.977355 6 7 0 5.194126 6.068153 1.656128 7 7 0 4.920916 8.136006 2.533834 8 7 0 4.745179 7.188778 3.483042 9 7 0 1.868232 7.728100 8.746996 10 7 0 -0.077912 9.141959 15.960784 11 6 0 5.187858 7.413384 1.460811 12 6 0 4.907539 5.966227 2.941742 13 6 0 4.395325 7.545959 4.835506 14 6 0 2.889284 7.321446 5.128718 15 6 0 2.002084 8.104646 4.107001 16 6 0 1.188755 7.404659 3.209881 17 6 0 0.438170 8.121581 2.289376 18 6 0 0.425211 9.517551 2.272575 19 6 0 1.257752 10.210662 3.137261 20 6 0 2.035770 9.497152 4.010587 21 6 0 2.535885 7.844297 6.466570 22 6 0 2.186513 7.122962 7.590984 23 6 0 1.761752 5.503360 9.342731 24 6 0 1.636277 6.850571 9.728571 25 6 0 1.271504 7.319540 11.074411 26 6 0 1.102864 6.427295 12.142288 27 6 0 0.755788 6.891584 13.401474 28 6 0 0.572926 8.265635 13.609053 29 6 0 0.741598 9.167335 12.548140 30 6 0 1.088190 8.692609 11.293963 31 6 0 0.214164 8.748708 14.906205 32 1 0 5.391922 7.875069 0.503944 33 1 0 4.809854 5.056168 3.515519 34 1 0 1.161549 6.322100 3.172416 35 1 0 -0.279772 10.016350 1.607011 36 1 0 2.546448 8.922157 6.592313 37 1 0 1.614488 4.620398 9.950123 38 1 0 1.245679 5.361166 12.004457 39 1 0 0.627525 6.196551 14.223825 40 1 0 0.599985 10.230039 12.711803 41 1 0 1.219894 9.381943 10.467681 42 1 0 4.651470 8.593694 4.976661 43 1 0 4.970147 6.930401 5.531506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092149 0.000000 3 F 5.666758 5.441788 0.000000 4 O 2.792708 4.952680 4.244125 0.000000 5 H 2.803360 4.456111 4.579882 0.967114 0.000000 6 N 6.808029 5.704765 5.641461 4.203780 4.793884 7 N 6.490580 5.421316 3.639144 4.008670 4.663944 8 N 5.280156 5.490277 3.726068 2.861096 3.645338 9 N 2.604407 7.651038 4.746682 4.206280 4.263720 10 N 9.346287 14.635682 11.592321 11.720504 11.643291 11 C 7.241975 5.527771 4.885386 4.602429 5.193119 12 C 5.534480 5.655495 4.999310 3.044126 3.761315 13 C 4.244311 5.835148 2.995751 2.351753 3.204275 14 C 3.328912 4.913222 2.857452 1.408039 1.953975 15 C 4.544270 3.621235 2.365579 2.466207 2.532800 16 C 5.053415 2.348340 3.635119 2.791968 2.493182 17 C 6.340201 1.349000 4.093658 4.179195 3.824837 18 C 7.078015 2.374241 3.628031 5.068174 4.832647 19 C 6.740875 3.630524 2.370833 4.900527 4.860575 20 C 5.562495 4.070523 1.375391 3.771237 3.890636 21 C 2.809227 5.816415 2.874015 2.395503 2.694895 22 C 1.772389 6.668564 4.183971 2.865704 2.988980 23 C 1.682575 8.414299 6.601986 4.427491 4.371750 24 C 2.562640 8.553151 6.066765 4.898233 4.880864 25 C 3.992226 9.781371 7.074081 6.358117 6.316906 26 C 4.676333 10.858465 8.426838 7.299759 7.227187 27 C 6.055628 12.036402 9.444304 8.641366 8.560836 28 C 6.762961 12.244057 9.302514 9.135951 9.070907 29 C 6.317880 11.306748 8.100961 8.410675 8.372073 30 C 5.010597 10.048426 6.896772 7.027454 7.004572 31 C 8.186949 13.554053 10.548165 10.560898 10.488413 32 H 8.289917 5.822262 5.462184 5.619781 6.149508 33 H 4.966820 6.044620 5.591257 2.744281 3.456718 34 H 4.760899 2.556859 4.535547 2.448261 1.986757 35 H 8.072848 2.588388 4.541867 6.110674 5.812474 36 H 3.758595 6.100736 2.202452 3.376450 3.656401 37 H 2.415495 9.185757 7.670034 5.199254 5.098945 38 H 4.385293 10.894454 8.809400 7.140449 7.055513 39 H 6.739469 12.892588 10.468981 9.421655 9.325915 40 H 7.154193 11.663392 8.236658 9.044936 9.017680 41 H 4.968772 9.378221 5.959859 6.603411 6.610402 42 H 4.909820 6.233206 2.330852 3.303593 4.068217 43 H 3.877806 6.730067 3.885732 2.530651 3.475234 6 7 8 9 10 6 N 0.000000 7 N 2.262969 0.000000 8 N 2.189741 1.352450 0.000000 9 N 8.006085 6.934598 6.023031 0.000000 10 N 15.552037 14.362563 13.519289 7.604290 0.000000 11 C 1.359351 1.320916 2.082265 8.012955 15.523064 12 C 1.321107 2.207829 1.346846 6.785466 14.298092 13 C 3.595892 2.433536 1.441921 4.660378 12.096647 14 C 4.352231 3.394769 2.483988 3.781514 11.377706 15 C 4.510345 3.315934 2.958499 4.657173 12.079511 16 C 4.499266 3.862763 3.573427 5.588018 12.930901 17 C 5.218877 4.489430 4.565664 6.625764 13.719144 18 C 5.917846 4.710445 5.054754 6.870412 13.702601 19 C 5.903319 4.252892 4.627472 6.164813 12.937112 20 C 5.222712 3.515336 3.598304 5.058772 12.140882 21 C 5.775922 4.608674 3.769897 2.378992 9.932571 22 C 6.736533 5.837635 4.840072 1.343077 8.902669 23 C 8.437064 7.954384 6.788035 2.305581 7.773185 24 C 8.856342 8.012830 6.984718 1.336918 6.857797 25 C 10.278959 9.323427 8.349396 2.437185 5.386908 26 C 11.261748 10.479485 9.424907 3.715628 4.831619 27 C 12.582926 11.704806 10.694806 4.858134 3.508463 28 C 13.002186 11.898836 11.004700 5.060273 2.592715 29 C 12.168231 10.900305 10.105412 4.217748 3.509755 30 C 10.799738 9.578072 8.754746 2.832982 4.831245 31 C 14.406593 13.251584 12.387580 6.458595 1.162795 32 H 2.152115 2.100093 3.124787 8.965818 16.444999 33 H 2.151537 3.234416 2.133837 6.569681 13.981008 34 H 4.315703 4.222663 3.700003 5.792424 13.154096 35 H 6.749387 5.607304 6.063398 7.799319 14.381798 36 H 6.286609 4.767324 4.184088 2.555075 9.731590 37 H 9.148779 8.848351 7.630265 3.342112 7.709525 38 H 11.098557 10.530898 9.391549 4.074433 5.630170 39 H 13.372259 12.603593 11.545735 5.820709 3.491432 40 H 12.674990 11.253732 10.564182 4.856732 3.492755 41 H 10.218571 8.842842 8.125441 2.473115 5.649432 42 H 4.206991 2.499896 2.052674 4.765616 11.971575 43 H 3.976455 3.231400 2.076915 4.538455 11.795920 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469042 2.518781 0.000000 14 C 4.329599 3.269989 1.550657 0.000000 15 C 4.198728 3.791086 2.563290 1.563468 0.000000 16 C 4.364876 3.996291 3.597877 2.565280 1.398682 17 C 4.873150 5.004636 4.740590 3.835366 2.397889 18 C 5.269657 5.757686 5.120312 4.364869 2.801418 19 C 5.106954 5.601285 4.452981 3.869801 2.435103 20 C 4.558410 4.675138 3.170985 2.590829 1.396245 21 C 5.681220 4.645029 2.491363 1.479227 2.433165 22 C 6.831649 5.509761 3.556745 2.568276 3.624343 23 C 8.804036 7.147228 5.605621 4.725957 5.851266 24 C 9.015894 7.585793 5.660211 4.790658 5.771358 25 C 10.381134 9.010689 6.980935 6.161858 7.049465 26 C 11.478393 9.966854 8.092019 7.292529 8.257600 27 C 12.747351 11.291559 9.330072 8.554244 9.455793 28 C 13.023199 11.741706 9.597072 8.841556 9.610277 29 C 12.073708 10.949202 8.686961 7.941517 8.600637 30 C 10.730078 9.580197 7.345993 6.567670 7.268654 31 C 14.397893 13.149842 10.970309 10.236826 10.965140 32 H 1.081846 3.133874 4.456899 5.287554 4.952346 33 H 3.149791 1.080264 2.848378 3.379716 4.186484 34 H 4.509064 3.769920 3.836796 2.794795 2.181151 35 H 6.057374 6.715147 6.195365 5.450490 3.887342 36 H 5.965379 5.257274 2.898040 2.195888 2.672346 37 H 9.624872 7.859570 6.515464 5.671571 6.814125 38 H 11.442065 9.793269 8.129419 7.336207 8.394561 39 H 13.607785 12.068842 10.205770 9.439381 10.386547 40 H 12.472648 11.497356 9.145761 8.438246 8.973617 41 H 10.037114 9.050171 6.721279 5.961295 6.534643 42 H 3.747271 3.333173 1.087788 2.178769 2.831029 43 H 4.105025 2.764132 1.092588 2.155259 3.495349 16 17 18 19 20 16 C 0.000000 17 C 1.387329 0.000000 18 C 2.434308 1.396132 0.000000 19 C 2.807790 2.398934 1.386077 0.000000 20 C 2.395223 2.721597 2.369600 1.370075 0.000000 21 C 3.551629 4.682546 4.984408 4.279907 3.002315 22 C 4.502104 5.671066 6.092760 5.498375 4.298691 23 C 6.446325 7.639159 8.239367 7.805162 6.667624 24 C 6.557485 7.641501 8.010702 7.408026 6.313424 25 C 7.865427 8.860844 9.111520 8.447315 7.431266 26 C 8.986130 10.019596 10.364369 9.768744 8.741790 27 C 10.213681 11.184476 11.439291 10.799181 9.829349 28 C 10.452910 11.321396 11.406352 10.672888 9.787088 29 C 9.513678 10.316390 10.286398 9.482594 8.641381 30 C 8.186655 9.046059 9.083255 8.298495 7.388692 31 C 11.813564 12.634391 12.658763 11.905227 11.072168 32 H 5.020956 5.271451 5.522139 5.429615 5.117759 33 H 4.326798 5.478303 6.377613 6.271309 5.259560 34 H 1.083549 2.131002 3.400415 3.889911 3.398198 35 H 3.398043 2.138040 1.090310 2.177936 3.377644 36 H 3.948035 4.858088 4.849152 3.906195 2.693830 37 H 7.305082 8.504649 9.183748 8.820056 7.696642 38 H 9.029047 10.131869 10.614059 10.106677 9.035075 39 H 11.094208 12.090188 12.405738 11.807716 10.825310 40 H 9.930557 10.634790 10.464974 9.597129 8.849280 41 H 7.522386 8.311695 8.234663 7.377212 6.509454 42 H 4.065183 5.019590 5.101653 4.185128 2.931113 43 H 4.462487 5.698169 6.162014 5.502217 4.184731 21 22 23 24 25 21 C 0.000000 22 C 1.380830 0.000000 23 C 3.788346 2.423252 0.000000 24 C 3.526675 2.224013 1.406980 0.000000 25 C 4.806894 3.606958 2.556867 1.471148 0.000000 26 C 6.022892 4.729970 3.020813 2.507932 1.401749 27 C 7.222832 5.988514 4.405965 3.777190 2.421638 28 C 7.419286 6.334550 5.219672 4.265122 2.794194 29 C 6.477298 5.553434 4.973939 3.757368 2.422194 30 C 5.110693 4.169191 3.798987 2.478700 1.402542 31 C 8.799761 7.748914 6.624165 5.695017 4.224113 32 H 6.611414 7.814503 9.845166 10.012403 11.358752 33 H 4.653310 5.269058 6.591457 7.203714 8.647521 34 H 3.880378 4.606048 6.253268 6.594529 7.965457 35 H 6.021715 7.089583 9.185655 8.924860 9.965486 36 H 1.085222 2.089019 4.457434 3.867298 4.927786 37 H 4.835043 3.486485 1.081774 2.241257 2.943982 38 H 6.204738 4.844362 2.715021 2.747827 2.168152 39 H 8.156709 6.876282 5.058860 4.653238 3.405087 40 H 6.960059 6.196272 5.919615 4.625406 3.406317 41 H 4.483869 3.783217 4.074620 2.669739 2.150417 42 H 2.693905 3.882493 6.079737 5.891563 7.087327 43 H 2.763183 3.468017 5.182246 5.360635 6.674967 26 27 28 29 30 26 C 0.000000 27 C 1.386209 0.000000 28 C 2.410752 1.401622 0.000000 29 C 2.793393 2.430519 1.402515 0.000000 30 C 2.418991 2.792093 2.409864 1.385081 0.000000 31 C 3.717254 2.450812 1.429920 2.452327 3.716902 32 H 12.487719 13.740716 13.968506 12.975289 11.645385 33 H 9.489095 10.841416 11.407527 10.725700 9.358348 34 H 8.970681 10.252930 10.632366 9.806932 8.460746 35 H 11.215394 12.245240 12.158993 11.021448 9.872216 36 H 6.253839 7.327644 7.318501 6.228120 4.927954 37 H 2.886559 4.219890 5.268811 5.309073 4.320393 38 H 1.084447 2.129279 3.385745 3.877707 3.410003 39 H 2.147553 1.084335 2.159174 3.412695 3.876416 40 H 3.877898 3.412507 2.159785 1.084519 2.147628 41 H 3.398228 3.876136 3.396017 2.145492 1.084099 42 H 8.284450 9.436684 9.553028 8.540694 7.253624 43 H 7.675378 8.927414 9.293286 8.492211 7.168045 31 32 33 34 35 31 C 0.000000 32 H 15.329630 0.000000 33 H 12.825870 4.165884 0.000000 34 H 12.019475 5.237224 3.876910 0.000000 35 H 13.368599 6.161977 7.358676 4.263260 0.000000 36 H 8.636576 6.801570 5.434661 4.513750 5.834210 37 H 6.600500 10.681395 7.197527 7.002732 10.114941 38 H 4.578166 12.480899 9.211864 8.884561 11.493678 39 H 2.673951 14.620261 11.552495 11.065016 13.213555 40 H 2.675556 13.324428 11.360615 10.324110 11.141635 41 H 4.594886 10.906536 8.940509 7.911190 9.009047 42 H 10.877020 4.590195 3.830680 4.538170 6.139678 43 H 10.668205 5.132901 2.757290 4.521145 7.244749 36 37 38 39 40 36 H 0.000000 37 H 5.536115 0.000000 38 H 6.607872 2.214734 0.000000 39 H 8.327735 4.660781 2.450627 0.000000 40 H 6.553429 6.334364 4.962176 4.307667 0.000000 41 H 4.121847 4.805818 4.304533 4.960468 2.477829 42 H 2.673824 7.053061 8.452134 10.365735 8.883951 43 H 3.311604 6.010053 7.631071 9.744398 9.030093 41 42 43 41 H 0.000000 42 H 6.522910 0.000000 43 H 6.666354 1.782120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150423 0.0583509 0.0551754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5918602539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.002448 -0.001375 0.000785 Rot= 1.000000 0.000023 -0.000007 -0.000091 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1697 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2872 2716. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801570 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001662 -0.000015849 -0.000001919 2 9 0.000001405 0.000005513 0.000009083 3 9 0.000017975 0.000020382 0.000016210 4 8 -0.000023772 -0.000006934 -0.000012380 5 1 0.000019078 0.000000928 0.000009409 6 7 -0.000004290 -0.000007421 0.000020893 7 7 0.000002979 -0.000002368 -0.000002256 8 7 -0.000014335 0.000001289 0.000015018 9 7 0.000000329 -0.000010617 -0.000018121 10 7 0.000001650 0.000005328 0.000016390 11 6 -0.000001264 0.000007013 -0.000007947 12 6 0.000005020 -0.000010016 -0.000028557 13 6 0.000009810 -0.000011482 -0.000009405 14 6 0.000043612 0.000015314 -0.000004212 15 6 -0.000019152 0.000001131 -0.000012591 16 6 -0.000006252 0.000006960 -0.000002055 17 6 -0.000003804 -0.000030487 -0.000009530 18 6 0.000002934 0.000035299 0.000008701 19 6 0.000019375 -0.000011006 0.000012847 20 6 -0.000043887 -0.000008817 -0.000031306 21 6 -0.000019159 0.000003035 0.000016933 22 6 -0.000008318 0.000027995 0.000010137 23 6 -0.000002642 0.000019431 0.000013403 24 6 0.000006984 -0.000022438 -0.000014447 25 6 -0.000002056 -0.000009293 0.000010354 26 6 -0.000000023 -0.000004247 -0.000001273 27 6 0.000001847 -0.000012442 0.000007474 28 6 -0.000000964 0.000009349 0.000018776 29 6 0.000003437 0.000007085 -0.000008421 30 6 0.000002040 0.000009667 0.000007654 31 6 0.000006492 -0.000012874 -0.000030412 32 1 -0.000003207 0.000000730 0.000002750 33 1 -0.000001980 0.000004542 -0.000000526 34 1 0.000006774 0.000005891 0.000011271 35 1 0.000003119 -0.000004954 0.000002256 36 1 0.000003324 -0.000005027 -0.000008475 37 1 0.000002561 0.000002761 -0.000002811 38 1 -0.000002320 0.000006589 0.000002846 39 1 0.000001919 0.000002440 -0.000003546 40 1 0.000003755 -0.000003149 -0.000000724 41 1 0.000001565 -0.000002718 0.000001357 42 1 -0.000003627 -0.000010226 -0.000001166 43 1 -0.000008594 0.000003694 -0.000001683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043887 RMS 0.000012586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030697 RMS 0.000006613 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= -3.96D-08 DEPred=-3.64D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.25D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00280 0.00814 0.01003 0.01178 Eigenvalues --- 0.01196 0.01479 0.01554 0.01709 0.01783 Eigenvalues --- 0.01800 0.01854 0.02019 0.02038 0.02063 Eigenvalues --- 0.02066 0.02127 0.02132 0.02144 0.02152 Eigenvalues --- 0.02170 0.02172 0.02188 0.02200 0.02206 Eigenvalues --- 0.02251 0.02293 0.02303 0.02368 0.02456 Eigenvalues --- 0.02484 0.02510 0.02638 0.03778 0.04582 Eigenvalues --- 0.05509 0.06241 0.06544 0.06953 0.07459 Eigenvalues --- 0.08243 0.08472 0.09420 0.11817 0.12936 Eigenvalues --- 0.15811 0.15872 0.15966 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16010 0.16069 0.16267 Eigenvalues --- 0.16801 0.18018 0.20186 0.22040 0.22242 Eigenvalues --- 0.22703 0.23020 0.23454 0.23589 0.23769 Eigenvalues --- 0.23846 0.24040 0.24695 0.24880 0.24983 Eigenvalues --- 0.25032 0.25080 0.25304 0.25844 0.27053 Eigenvalues --- 0.27417 0.28216 0.31298 0.33056 0.34355 Eigenvalues --- 0.34391 0.34589 0.34970 0.35206 0.35320 Eigenvalues --- 0.35359 0.35416 0.35441 0.35531 0.35746 Eigenvalues --- 0.35816 0.35900 0.36205 0.36789 0.38778 Eigenvalues --- 0.39827 0.41145 0.41633 0.41767 0.42361 Eigenvalues --- 0.43223 0.44446 0.45247 0.45438 0.46363 Eigenvalues --- 0.46589 0.46642 0.47045 0.47328 0.48401 Eigenvalues --- 0.49036 0.49659 0.51478 0.52079 0.53303 Eigenvalues --- 0.53802 0.54230 0.55346 0.56767 0.59688 Eigenvalues --- 0.64974 0.67190 1.27470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.03251664D-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: 1.68721 -0.40093 -0.28629 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00167632 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34933 0.00001 -0.00008 0.00005 -0.00003 3.34930 R2 3.17961 0.00000 0.00003 0.00001 0.00004 3.17965 R3 2.54924 -0.00001 0.00001 -0.00002 -0.00001 2.54923 R4 2.59911 0.00003 -0.00007 0.00004 -0.00003 2.59908 R5 1.82758 -0.00002 0.00002 -0.00003 -0.00001 1.82758 R6 2.66081 0.00001 -0.00007 0.00001 -0.00005 2.66076 R7 2.56880 0.00001 -0.00002 0.00001 -0.00001 2.56879 R8 2.49653 -0.00002 0.00001 -0.00003 -0.00001 2.49652 R9 2.55576 0.00000 -0.00001 0.00000 -0.00001 2.55575 R10 2.49617 -0.00000 0.00001 -0.00001 0.00001 2.49617 R11 2.54517 0.00001 -0.00001 0.00001 0.00001 2.54518 R12 2.72484 -0.00001 0.00001 -0.00002 -0.00001 2.72483 R13 2.53805 -0.00002 0.00001 -0.00003 -0.00002 2.53803 R14 2.52641 0.00001 0.00000 0.00001 0.00001 2.52642 R15 2.19736 0.00002 -0.00001 0.00001 0.00000 2.19737 R16 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.93032 -0.00001 0.00001 -0.00004 -0.00003 2.93029 R19 2.05562 -0.00001 0.00000 -0.00002 -0.00001 2.05561 R20 2.06469 -0.00001 0.00001 -0.00001 -0.00000 2.06469 R21 2.95453 0.00001 0.00007 0.00005 0.00012 2.95465 R22 2.79533 0.00001 -0.00004 0.00003 -0.00001 2.79532 R23 2.64313 -0.00002 0.00003 -0.00002 0.00000 2.64313 R24 2.63852 0.00000 -0.00001 -0.00001 -0.00001 2.63851 R25 2.62167 -0.00001 -0.00000 -0.00001 -0.00001 2.62166 R26 2.04761 -0.00001 0.00001 -0.00001 -0.00001 2.04760 R27 2.63831 0.00002 -0.00002 0.00004 0.00002 2.63833 R28 2.61931 -0.00001 -0.00001 -0.00002 -0.00003 2.61928 R29 2.06039 -0.00001 0.00000 -0.00001 -0.00001 2.06038 R30 2.58907 -0.00003 0.00004 -0.00004 -0.00000 2.58906 R31 2.60939 0.00000 0.00002 0.00001 0.00003 2.60942 R32 2.05077 -0.00001 0.00000 -0.00001 -0.00001 2.05077 R33 2.65881 -0.00002 0.00002 -0.00004 -0.00002 2.65879 R34 2.04426 -0.00000 0.00000 -0.00001 -0.00000 2.04425 R35 2.78007 0.00001 0.00001 0.00002 0.00003 2.78010 R36 2.64892 0.00000 0.00001 -0.00000 0.00000 2.64893 R37 2.65042 0.00001 0.00000 0.00001 0.00001 2.65043 R38 2.61955 0.00000 -0.00001 0.00000 -0.00001 2.61955 R39 2.04931 -0.00001 -0.00001 -0.00001 -0.00002 2.04929 R40 2.64868 0.00001 -0.00001 0.00001 0.00000 2.64869 R41 2.04910 -0.00000 0.00001 -0.00001 -0.00000 2.04909 R42 2.65037 0.00001 -0.00001 0.00001 -0.00000 2.65037 R43 2.70216 -0.00002 0.00002 -0.00003 -0.00001 2.70215 R44 2.61742 -0.00001 0.00000 -0.00001 -0.00001 2.61742 R45 2.04944 -0.00000 0.00000 -0.00001 -0.00000 2.04944 R46 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A1 1.55398 -0.00000 0.00002 -0.00002 0.00001 1.55399 A2 1.90764 0.00001 -0.00000 0.00002 0.00002 1.90766 A3 1.78767 0.00000 -0.00001 0.00001 -0.00000 1.78767 A4 1.78568 0.00000 -0.00002 0.00000 -0.00002 1.78567 A5 1.91560 -0.00000 0.00001 -0.00000 0.00001 1.91561 A6 2.11336 -0.00001 0.00001 -0.00002 -0.00001 2.11335 A7 2.25373 0.00001 -0.00002 0.00003 0.00000 2.25373 A8 1.95770 0.00000 0.00001 -0.00000 0.00001 1.95771 A9 2.01041 -0.00000 0.00002 -0.00001 0.00001 2.01042 A10 2.15141 0.00000 -0.00001 0.00002 0.00001 2.15142 A11 2.12133 -0.00000 -0.00001 -0.00001 -0.00002 2.12132 A12 1.92540 0.00000 -0.00000 -0.00000 -0.00001 1.92540 A13 2.21616 0.00000 -0.00004 0.00002 -0.00002 2.21614 A14 2.14162 -0.00000 0.00004 -0.00002 0.00002 2.14164 A15 1.95750 0.00000 0.00000 -0.00000 -0.00000 1.95750 A16 1.87881 -0.00000 0.00000 0.00000 0.00001 1.87882 A17 1.90741 0.00000 -0.00002 0.00003 0.00000 1.90741 A18 1.92156 -0.00000 -0.00000 -0.00001 -0.00001 1.92155 A19 1.88488 -0.00000 0.00001 -0.00003 -0.00001 1.88487 A20 1.91357 0.00000 0.00001 0.00000 0.00002 1.91359 A21 1.83578 -0.00001 0.00007 -0.00006 0.00001 1.83579 A22 1.95620 0.00000 0.00001 -0.00002 -0.00001 1.95619 A23 1.95665 -0.00000 0.00004 -0.00001 0.00003 1.95669 A24 1.93375 0.00001 -0.00003 0.00005 0.00002 1.93376 A25 1.93037 0.00002 0.00001 0.00011 0.00012 1.93049 A26 1.85293 -0.00001 -0.00010 -0.00006 -0.00016 1.85277 A27 2.09258 -0.00002 -0.00003 -0.00002 -0.00005 2.09253 A28 2.13061 0.00001 0.00001 0.00001 0.00001 2.13062 A29 2.05880 0.00000 0.00002 0.00001 0.00004 2.05883 A30 2.07323 0.00000 -0.00002 0.00001 -0.00001 2.07322 A31 2.13742 -0.00001 0.00009 -0.00008 0.00001 2.13743 A32 2.07119 0.00001 -0.00007 0.00006 -0.00001 2.07118 A33 2.06342 0.00000 -0.00001 0.00002 0.00001 2.06343 A34 2.08970 0.00001 -0.00001 0.00001 -0.00000 2.08969 A35 2.12906 -0.00001 0.00002 -0.00002 -0.00000 2.12905 A36 2.07935 0.00000 -0.00002 -0.00000 -0.00002 2.07933 A37 2.06097 -0.00000 0.00005 -0.00002 0.00002 2.06099 A38 2.14173 0.00000 -0.00003 0.00003 -0.00000 2.14173 A39 2.06954 -0.00000 0.00003 0.00002 0.00005 2.06959 A40 2.04528 0.00001 0.00004 0.00001 0.00005 2.04533 A41 2.08451 -0.00001 0.00001 -0.00001 -0.00000 2.08451 A42 2.15280 0.00000 -0.00004 -0.00001 -0.00005 2.15275 A43 2.22974 -0.00000 0.00001 -0.00000 0.00000 2.22974 A44 2.04152 -0.00001 0.00004 -0.00004 -0.00000 2.04152 A45 2.01192 0.00001 -0.00004 0.00004 -0.00000 2.01192 A46 1.96709 -0.00001 0.00000 -0.00000 -0.00000 1.96709 A47 2.19072 -0.00001 0.00003 -0.00003 0.00001 2.19073 A48 2.12407 0.00001 -0.00003 0.00003 -0.00001 2.12407 A49 1.95086 0.00000 -0.00002 0.00001 -0.00001 1.95084 A50 2.09857 -0.00000 -0.00005 -0.00001 -0.00006 2.09852 A51 2.23372 0.00000 0.00007 0.00000 0.00007 2.23380 A52 1.99509 0.00000 -0.00001 0.00001 -0.00000 1.99509 A53 2.10070 0.00000 -0.00005 -0.00000 -0.00005 2.10065 A54 2.18734 -0.00000 0.00006 -0.00001 0.00005 2.18740 A55 2.12216 0.00001 0.00003 0.00002 0.00005 2.12221 A56 2.08024 -0.00001 -0.00000 -0.00002 -0.00002 2.08022 A57 2.08079 -0.00000 -0.00003 -0.00000 -0.00003 2.08076 A58 2.10475 0.00000 0.00002 0.00000 0.00002 2.10477 A59 2.10959 0.00000 0.00002 0.00001 0.00002 2.10961 A60 2.06883 -0.00000 -0.00003 -0.00001 -0.00004 2.06879 A61 2.08925 -0.00000 0.00001 -0.00000 0.00000 2.08926 A62 2.09882 0.00000 -0.00000 0.00000 -0.00000 2.09882 A63 2.09511 0.00000 -0.00000 0.00000 -0.00000 2.09511 A64 2.09734 0.00000 -0.00001 -0.00000 -0.00002 2.09733 A65 2.09240 -0.00000 0.00001 -0.00001 0.00000 2.09240 A66 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 A67 2.08827 -0.00000 0.00001 -0.00000 0.00001 2.08828 A68 2.09454 0.00000 -0.00001 0.00000 -0.00000 2.09454 A69 2.10037 -0.00000 -0.00000 -0.00000 -0.00000 2.10037 A70 2.10597 0.00000 0.00001 0.00001 0.00001 2.10598 A71 2.07980 -0.00000 0.00001 -0.00001 -0.00001 2.07979 A72 2.09742 0.00000 -0.00001 0.00001 -0.00001 2.09741 A73 3.14201 -0.00000 -0.00000 -0.00001 -0.00001 3.14200 A74 3.14123 0.00000 -0.00004 0.00005 0.00001 3.14124 D1 -0.00691 -0.00000 0.00005 -0.00002 0.00003 -0.00688 D2 3.08024 -0.00000 0.00015 -0.00010 0.00005 3.08029 D3 0.00168 0.00000 0.00001 0.00003 0.00003 0.00171 D4 3.13582 0.00000 0.00017 0.00003 0.00020 3.13601 D5 -2.88364 -0.00000 0.00035 -0.00036 -0.00002 -2.88365 D6 -0.78104 0.00000 0.00036 -0.00035 0.00000 -0.78104 D7 1.30080 -0.00001 0.00026 -0.00045 -0.00019 1.30061 D8 0.00205 0.00000 0.00000 -0.00002 -0.00001 0.00203 D9 3.13598 0.00000 -0.00000 0.00000 -0.00000 3.13597 D10 -0.00440 -0.00000 0.00000 0.00003 0.00003 -0.00438 D11 3.13915 0.00000 -0.00001 0.00002 0.00001 3.13916 D12 -0.00382 0.00000 0.00000 0.00001 0.00002 -0.00381 D13 -3.11436 -0.00000 0.00007 -0.00006 0.00001 -3.11435 D14 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D15 -3.13299 -0.00000 0.00000 -0.00002 -0.00001 -3.13300 D16 0.00546 -0.00000 -0.00000 -0.00003 -0.00003 0.00543 D17 -3.13799 -0.00000 0.00001 -0.00002 -0.00001 -3.13800 D18 3.11277 0.00000 -0.00008 0.00006 -0.00002 3.11275 D19 -0.03069 0.00000 -0.00007 0.00006 -0.00000 -0.03069 D20 1.78111 0.00000 0.00003 0.00005 0.00008 1.78120 D21 -0.33523 0.00000 0.00004 0.00006 0.00010 -0.33514 D22 -2.41239 -0.00000 0.00003 0.00004 0.00007 -2.41232 D23 -1.32280 -0.00000 0.00011 -0.00004 0.00007 -1.32273 D24 2.84404 0.00000 0.00012 -0.00003 0.00008 2.84412 D25 0.76688 -0.00000 0.00011 -0.00006 0.00006 0.76694 D26 0.01041 0.00000 -0.00010 0.00001 -0.00009 0.01032 D27 -3.07910 0.00000 -0.00020 0.00009 -0.00011 -3.07921 D28 -0.00927 0.00000 0.00011 0.00001 0.00012 -0.00915 D29 -3.14105 0.00000 0.00002 0.00002 0.00003 -3.14102 D30 1.14123 0.00000 -0.00003 -0.00000 -0.00003 1.14119 D31 -0.97611 0.00000 -0.00007 0.00003 -0.00004 -0.97614 D32 -3.02593 0.00000 0.00007 0.00001 0.00008 -3.02585 D33 -3.05038 0.00000 -0.00003 -0.00000 -0.00003 -3.05041 D34 1.11548 0.00000 -0.00007 0.00003 -0.00004 1.11544 D35 -0.93434 0.00000 0.00007 0.00001 0.00008 -0.93427 D36 -0.96156 -0.00000 -0.00001 -0.00002 -0.00003 -0.96158 D37 -3.07889 -0.00000 -0.00005 0.00001 -0.00003 -3.07892 D38 1.15447 -0.00000 0.00009 -0.00001 0.00008 1.15456 D39 -0.04240 0.00000 0.00002 0.00003 0.00005 -0.04235 D40 -3.13037 -0.00000 -0.00002 0.00007 0.00004 -3.13032 D41 2.00233 -0.00001 0.00010 -0.00003 0.00007 2.00240 D42 -1.08564 -0.00001 0.00005 0.00001 0.00006 -1.08558 D43 -2.18418 0.00001 0.00003 0.00009 0.00012 -2.18406 D44 1.01104 0.00001 -0.00001 0.00013 0.00012 1.01115 D45 0.11320 0.00000 -0.00047 0.00011 -0.00035 0.11285 D46 -3.02579 0.00000 -0.00028 0.00013 -0.00015 -3.02594 D47 -1.92963 0.00001 -0.00059 0.00012 -0.00046 -1.93009 D48 1.21457 0.00001 -0.00040 0.00014 -0.00026 1.21431 D49 2.25469 -0.00001 -0.00049 0.00004 -0.00045 2.25424 D50 -0.88430 -0.00001 -0.00030 0.00006 -0.00025 -0.88454 D51 -3.11179 0.00000 -0.00004 0.00009 0.00005 -3.11174 D52 -0.02684 0.00000 -0.00011 0.00007 -0.00004 -0.02688 D53 -0.02164 0.00000 -0.00000 0.00005 0.00005 -0.02158 D54 3.06331 0.00000 -0.00007 0.00003 -0.00003 3.06327 D55 0.05216 -0.00000 0.00006 -0.00003 0.00004 0.05219 D56 -3.12658 -0.00000 0.00009 -0.00019 -0.00009 -3.12667 D57 -3.03680 -0.00000 0.00002 0.00001 0.00004 -3.03677 D58 0.06765 -0.00000 0.00005 -0.00014 -0.00010 0.06755 D59 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D60 -0.05126 0.00000 -0.00004 0.00003 -0.00001 -0.05127 D61 0.05168 0.00000 0.00006 0.00003 0.00009 0.05177 D62 -3.13838 0.00000 0.00002 0.00006 0.00008 -3.13831 D63 -3.10957 -0.00000 -0.00001 -0.00001 -0.00002 -3.10959 D64 0.08191 -0.00000 0.00005 -0.00004 0.00001 0.08192 D65 0.08120 -0.00000 0.00003 -0.00004 -0.00001 0.08120 D66 -3.01051 -0.00000 0.00009 -0.00007 0.00003 -3.01048 D67 -0.03573 -0.00000 0.00002 -0.00005 -0.00003 -0.03576 D68 3.05356 -0.00000 -0.00004 -0.00002 -0.00006 3.05349 D69 3.06521 0.00000 -0.00003 -0.00002 -0.00005 3.06516 D70 -0.03845 0.00000 -0.00006 0.00014 0.00009 -0.03836 D71 0.07572 0.00000 0.00026 0.00013 0.00040 0.07612 D72 -3.12490 0.00000 0.00037 0.00005 0.00042 -3.12448 D73 -3.06843 0.00000 0.00008 0.00012 0.00020 -3.06824 D74 0.01412 0.00000 0.00019 0.00003 0.00022 0.01434 D75 0.00390 -0.00000 -0.00007 -0.00003 -0.00010 0.00380 D76 3.13512 -0.00000 0.00003 -0.00004 -0.00001 3.13511 D77 -3.12952 -0.00000 -0.00024 -0.00003 -0.00027 -3.12979 D78 0.00170 -0.00000 -0.00015 -0.00004 -0.00018 0.00152 D79 -3.07232 -0.00000 -0.00244 -0.00006 -0.00251 -3.07483 D80 0.06922 -0.00000 -0.00235 -0.00007 -0.00243 0.06680 D81 0.08023 -0.00000 -0.00254 -0.00006 -0.00260 0.07763 D82 -3.06142 -0.00000 -0.00245 -0.00007 -0.00252 -3.06394 D83 -3.13887 -0.00000 0.00003 -0.00002 0.00001 -3.13886 D84 0.00852 -0.00000 -0.00014 -0.00002 -0.00017 0.00836 D85 0.00277 -0.00000 -0.00006 -0.00001 -0.00007 0.00271 D86 -3.13302 -0.00000 -0.00023 -0.00001 -0.00025 -3.13327 D87 3.13910 0.00000 -0.00003 0.00002 -0.00001 3.13909 D88 -0.00109 0.00000 -0.00005 0.00001 -0.00003 -0.00113 D89 -0.00254 0.00000 0.00006 0.00001 0.00006 -0.00248 D90 3.14045 0.00000 0.00004 0.00000 0.00004 3.14049 D91 -0.00094 0.00000 0.00003 -0.00000 0.00003 -0.00091 D92 -3.14074 -0.00000 -0.00003 -0.00000 -0.00003 -3.14077 D93 3.13498 0.00000 0.00020 0.00001 0.00021 3.13519 D94 -0.00481 0.00000 0.00014 0.00000 0.00014 -0.00467 D95 -0.00115 0.00000 0.00001 0.00001 0.00001 -0.00114 D96 3.14100 -0.00000 -0.00003 0.00001 -0.00002 3.14098 D97 3.13865 0.00000 0.00006 0.00001 0.00007 3.13872 D98 -0.00239 0.00000 0.00003 0.00001 0.00004 -0.00235 D99 0.00138 -0.00000 -0.00001 -0.00001 -0.00002 0.00137 D100 -3.14101 0.00000 0.00001 -0.00000 0.00001 -3.14100 D101 -3.14077 0.00000 0.00003 -0.00001 0.00002 -3.14075 D102 0.00002 0.00000 0.00005 -0.00000 0.00004 0.00007 D103 0.00048 -0.00000 -0.00002 -0.00000 -0.00002 0.00046 D104 3.14066 0.00000 -0.00001 0.00000 -0.00000 3.14066 D105 -3.14031 -0.00000 -0.00004 -0.00001 -0.00005 -3.14036 D106 -0.00013 -0.00000 -0.00003 0.00000 -0.00003 -0.00016 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.010462 0.000006 NO RMS Displacement 0.001676 0.000004 NO Predicted change in Energy=-2.939738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185072 5.355235 7.720936 2 9 0 -0.340565 7.433815 1.428703 3 9 0 2.933811 10.161121 4.812989 4 8 0 2.700296 5.929279 5.036787 5 1 0 1.753957 5.738822 4.977850 6 7 0 5.193919 6.068790 1.655425 7 7 0 4.920531 8.136578 2.533247 8 7 0 4.745331 7.189294 3.482495 9 7 0 1.868746 7.727971 8.747039 10 7 0 -0.079160 9.142383 15.960198 11 6 0 5.187275 7.414018 1.460130 12 6 0 4.907810 5.966783 2.941134 13 6 0 4.395843 7.546389 4.835073 14 6 0 2.889990 7.321415 5.128812 15 6 0 2.002129 8.104389 4.107397 16 6 0 1.188651 7.404105 3.210642 17 6 0 0.437529 8.120755 2.290372 18 6 0 0.424188 9.516732 2.273480 19 6 0 1.256861 10.210095 3.137812 20 6 0 2.035382 9.496894 4.010940 21 6 0 2.536707 7.844219 6.466704 22 6 0 2.187377 7.122848 7.591126 23 6 0 1.762734 5.503254 9.342926 24 6 0 1.636768 6.850449 9.728624 25 6 0 1.271592 7.319495 11.074345 26 6 0 1.099987 6.427112 12.141638 27 6 0 0.752576 6.891518 13.400683 28 6 0 0.572323 8.265845 13.608731 29 6 0 0.743920 9.167682 12.548405 30 6 0 1.090823 8.692832 11.294364 31 6 0 0.213201 8.749040 14.905731 32 1 0 5.390899 7.875770 0.503203 33 1 0 4.810545 5.056686 3.514920 34 1 0 1.161776 6.321539 3.173213 35 1 0 -0.281185 10.015314 1.608175 36 1 0 2.547138 8.922079 6.592436 37 1 0 1.615794 4.620257 9.950344 38 1 0 1.240555 5.360739 12.003446 39 1 0 0.621989 6.196358 14.222558 40 1 0 0.604331 10.230599 12.712420 41 1 0 1.224773 9.382283 10.468543 42 1 0 4.651699 8.594203 4.976122 43 1 0 4.971087 6.931014 5.530884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091652 0.000000 3 F 5.666860 5.441795 0.000000 4 O 2.792782 4.952649 4.244185 0.000000 5 H 2.803126 4.456060 4.579952 0.967111 0.000000 6 N 6.808284 5.704841 5.641407 4.203716 4.793821 7 N 6.490817 5.421533 3.639101 4.008656 4.663958 8 N 5.280443 5.490373 3.726068 2.861055 3.645309 9 N 2.604386 7.650204 4.746718 4.206273 4.263411 10 N 9.346373 14.633929 11.592070 11.720508 11.642873 11 C 7.242202 5.527965 4.885319 4.602390 5.193102 12 C 5.534780 5.655534 4.999299 3.044058 3.761245 13 C 4.244628 5.835203 2.995806 2.351726 3.204254 14 C 3.328945 4.913240 2.857551 1.408011 1.953960 15 C 4.544114 3.621228 2.365594 2.466233 2.532822 16 C 5.053066 2.348338 3.635140 2.791951 2.493143 17 C 6.339797 1.348996 4.093668 4.179172 3.824804 18 C 7.077679 2.374245 3.628024 5.068171 4.832650 19 C 6.740643 3.630503 2.370818 4.900510 4.860569 20 C 5.562357 4.070549 1.375375 3.771253 3.890658 21 C 2.809232 5.816235 2.874109 2.395500 2.694824 22 C 1.772375 6.668032 4.184055 2.865719 2.988744 23 C 1.682597 8.413433 6.602082 4.427567 4.371436 24 C 2.562638 8.552126 6.066823 4.898263 4.880502 25 C 3.992257 9.780109 7.074065 6.358145 6.316522 26 C 4.676423 10.856132 8.427029 7.299844 7.226428 27 C 6.055720 12.034008 9.444394 8.641428 8.560116 28 C 6.763043 12.242496 9.302353 9.135974 9.070513 29 C 6.317921 11.306200 8.100568 8.410651 8.372010 30 C 5.010621 10.048147 6.896426 7.027439 7.004589 31 C 8.187030 13.552371 10.547944 10.560906 10.488000 32 H 8.290120 5.822504 5.462084 5.619747 6.149501 33 H 4.967173 6.044582 5.591277 2.744203 3.456618 34 H 4.760532 2.556854 4.535567 2.448228 1.986694 35 H 8.072460 2.588412 4.541838 6.110671 5.812478 36 H 3.758587 6.100648 2.202538 3.376441 3.656385 37 H 2.415478 9.184869 7.670121 5.199300 5.098624 38 H 4.385435 10.891408 8.809850 7.140617 7.054468 39 H 6.739571 12.889552 10.469187 9.421735 9.324984 40 H 7.154218 11.663494 8.236037 9.044874 9.017830 41 H 4.968766 9.378993 5.959252 6.603361 6.610790 42 H 4.910108 6.233248 2.330877 3.303555 4.068183 43 H 3.878309 6.730107 3.885802 2.530632 3.475211 6 7 8 9 10 6 N 0.000000 7 N 2.262975 0.000000 8 N 2.189735 1.352447 0.000000 9 N 8.006287 6.934807 6.023316 0.000000 10 N 15.552455 14.362853 13.519739 7.604247 0.000000 11 C 1.359346 1.320919 2.082253 8.013129 15.523355 12 C 1.321102 2.207837 1.346850 6.785737 14.298613 13 C 3.595884 2.433520 1.441918 4.660758 12.097159 14 C 4.352191 3.394782 2.483970 3.781507 11.377640 15 C 4.510360 3.316029 2.958557 4.656796 12.078828 16 C 4.499326 3.862940 3.573517 5.587406 12.929816 17 C 5.218904 4.489603 4.565735 6.625044 13.717684 18 C 5.917823 4.710563 5.054797 6.869744 13.701086 19 C 5.903245 4.252934 4.627470 6.164314 12.935940 20 C 5.222710 3.515412 3.598347 5.058408 12.140088 21 C 5.775926 4.608706 3.769941 2.378993 9.932493 22 C 6.736682 5.837801 4.840289 1.343068 8.902644 23 C 8.437448 7.954734 6.788466 2.305577 7.773295 24 C 8.856684 8.013156 6.985135 1.336926 6.857833 25 C 10.279346 9.323772 8.349851 2.437171 5.386929 26 C 11.262740 10.480457 9.426039 3.715713 4.831613 27 C 12.583858 11.705690 10.695851 4.858178 3.508460 28 C 13.002604 11.899158 11.005163 5.060244 2.592710 29 C 12.168098 10.900029 10.105248 4.217628 3.509763 30 C 10.799543 9.577747 8.754505 2.832841 4.831249 31 C 14.407008 13.251883 12.388032 6.458552 1.162796 32 H 2.152114 2.100083 3.124770 8.965948 16.445198 33 H 2.151523 3.234426 2.133851 6.570009 13.981669 34 H 4.315755 4.222814 3.700071 5.791838 13.153101 35 H 6.749374 5.607429 6.063443 7.798559 14.379965 36 H 6.286556 4.767287 4.184058 2.555077 9.731440 37 H 9.149147 8.848679 7.630663 3.342127 7.709788 38 H 11.100088 10.532434 9.393278 4.074629 5.630130 39 H 13.373543 12.604837 11.547157 5.820787 3.491427 40 H 12.674466 11.253002 10.563566 4.856556 3.492770 41 H 10.217847 8.841907 8.124555 2.472858 5.649431 42 H 4.206986 2.499865 2.052671 4.766026 11.972112 43 H 3.976464 3.231372 2.076914 4.539087 11.796853 11 12 13 14 15 11 C 0.000000 12 C 2.089489 0.000000 13 C 3.469024 2.518784 0.000000 14 C 4.329587 3.269948 1.550642 0.000000 15 C 4.198785 3.791109 2.563346 1.563532 0.000000 16 C 4.365019 3.996332 3.597931 2.565301 1.398684 17 C 4.873281 5.004647 4.740638 3.835394 2.397879 18 C 5.269720 5.757671 5.120357 4.364919 2.801404 19 C 5.106939 5.601233 4.453003 3.869841 2.435060 20 C 4.558447 4.675149 3.171032 2.590889 1.396238 21 C 5.681230 4.645056 2.491448 1.479219 2.433062 22 C 6.831785 5.509961 3.557041 2.568285 3.624101 23 C 8.804373 7.147678 5.606104 4.726010 5.850981 24 C 9.016192 7.586212 5.660713 4.790684 5.770966 25 C 10.381457 9.011162 6.981471 6.161865 7.048979 26 C 11.479308 9.967983 8.093289 7.292709 8.256884 27 C 12.748191 11.292620 9.331234 8.554367 9.455031 28 C 13.023513 11.742221 9.597604 8.841525 9.609670 29 C 12.073466 10.949127 8.686807 7.941327 8.600249 30 C 10.729793 9.580041 7.345742 6.567482 7.268372 31 C 14.398190 13.150357 10.970826 10.236770 10.964481 32 H 1.081844 3.133866 4.456874 5.287543 4.952397 33 H 3.149778 1.080263 2.848404 3.379671 4.186493 34 H 4.509192 3.769945 3.836825 2.794788 2.181158 35 H 6.057452 6.715136 6.195406 5.450535 3.887322 36 H 5.965329 5.257239 2.898027 2.195876 2.672278 37 H 9.625191 7.859995 6.515897 5.671596 6.813843 38 H 11.443517 9.794976 8.131327 7.336585 8.393759 39 H 13.608972 12.070273 10.207323 9.439587 10.385656 40 H 12.471990 11.496873 9.145116 8.437932 8.973350 41 H 10.036284 9.049436 6.720281 5.960944 6.534636 42 H 3.747249 3.333182 1.087782 2.178744 2.831046 43 H 4.105005 2.764155 1.092586 2.155236 3.495402 16 17 18 19 20 16 C 0.000000 17 C 1.387324 0.000000 18 C 2.434311 1.396143 0.000000 19 C 2.807764 2.398917 1.386062 0.000000 20 C 2.395245 2.721626 2.369622 1.370074 0.000000 21 C 3.551465 4.682390 4.984293 4.279825 3.002240 22 C 4.501689 5.670607 6.092362 5.498087 4.298480 23 C 6.445752 7.638455 8.238737 7.804723 6.667352 24 C 6.556786 7.640645 8.009906 7.407453 6.313041 25 C 7.864596 8.859790 9.110498 8.446558 7.430757 26 C 8.984713 10.017720 10.362577 9.767520 8.741097 27 C 10.212240 11.182544 11.437406 10.797860 9.828574 28 C 10.451924 11.320092 11.405024 10.671872 9.786400 29 C 9.513244 10.315870 10.285823 9.482035 8.640866 30 C 8.186388 9.045769 9.082927 8.298132 7.388300 31 C 11.812513 12.632987 12.657315 11.904109 11.071409 32 H 5.021113 5.271608 5.522214 5.429596 5.117788 33 H 4.326786 5.478257 6.377563 6.271245 5.259564 34 H 1.083546 2.130990 3.400414 3.889879 3.398213 35 H 3.398048 2.138059 1.090305 2.177915 3.377650 36 H 3.947945 4.858017 4.849115 3.906179 2.693777 37 H 7.304509 8.503938 9.183117 8.819621 7.696374 38 H 9.027261 10.129479 10.611832 10.105246 9.034361 39 H 11.092433 12.087779 12.403407 11.806132 10.824434 40 H 9.930472 10.634771 10.464871 9.596839 8.848841 41 H 7.522740 8.312261 8.235173 7.377392 6.509290 42 H 4.065213 5.019625 5.101685 4.185143 2.931134 43 H 4.462529 5.698206 6.162054 5.502240 4.184774 21 22 23 24 25 21 C 0.000000 22 C 1.380845 0.000000 23 C 3.788377 2.423264 0.000000 24 C 3.526697 2.224021 1.406970 0.000000 25 C 4.806891 3.606958 2.556905 1.471164 0.000000 26 C 6.023057 4.730076 3.020850 2.507983 1.401752 27 C 7.222937 5.988582 4.406028 3.777234 2.421650 28 C 7.419240 6.334541 5.219778 4.265163 2.794220 29 C 6.477092 5.553334 4.974043 3.757380 2.422206 30 C 5.110482 4.169082 3.799077 2.478704 1.402548 31 C 8.799690 7.748891 6.624271 5.695052 4.224134 32 H 6.611411 7.814608 9.845462 10.012651 11.359013 33 H 4.653355 5.269298 6.591982 7.204205 8.648087 34 H 3.880216 4.605639 6.252688 6.593844 7.964664 35 H 6.021585 7.089137 9.184915 8.923935 9.964283 36 H 1.085219 2.089029 4.457449 3.867312 4.927758 37 H 4.835055 3.486485 1.081772 2.241284 2.944103 38 H 6.205094 4.844591 2.715023 2.747914 2.168160 39 H 8.156891 6.876388 5.058903 4.653284 3.405094 40 H 6.959730 6.196111 5.919728 4.625405 3.406325 41 H 4.483472 3.783011 4.074712 2.669720 2.150415 42 H 2.693976 3.882785 6.080219 5.892094 7.087901 43 H 2.763315 3.468493 5.183020 5.361455 6.675863 26 27 28 29 30 26 C 0.000000 27 C 1.386204 0.000000 28 C 2.410753 1.401625 0.000000 29 C 2.793378 2.430509 1.402514 0.000000 30 C 2.418976 2.792083 2.409866 1.385078 0.000000 31 C 3.717250 2.450812 1.429914 2.452328 3.716901 32 H 12.488542 13.741462 13.968740 12.974989 11.645059 33 H 9.490341 10.842603 11.408166 10.725744 9.358293 34 H 8.969259 10.251510 10.631454 9.806597 8.460565 35 H 11.213236 12.242958 12.157404 11.020796 9.871860 36 H 6.254018 7.327745 7.318396 6.227798 4.927629 37 H 2.886616 4.220025 5.269055 5.309346 4.320631 38 H 1.084439 2.129243 3.385722 3.877684 3.409994 39 H 2.147548 1.084334 2.159174 3.412686 3.876405 40 H 3.877883 3.412499 2.159781 1.084518 2.147623 41 H 3.398213 3.876123 3.396013 2.145483 1.084097 42 H 8.285865 9.437984 9.553590 8.540439 7.253258 43 H 7.677330 8.929229 9.294219 8.492186 7.167856 31 32 33 34 35 31 C 0.000000 32 H 15.329839 0.000000 33 H 12.826520 4.165872 0.000000 34 H 12.018508 5.237372 3.876872 0.000000 35 H 13.366857 6.162073 7.358627 4.263268 0.000000 36 H 8.636438 6.801507 5.434647 4.513660 5.834161 37 H 6.600755 10.681678 7.198026 7.002142 10.114196 38 H 4.578132 12.482241 9.213705 8.882700 11.490971 39 H 2.673952 14.621342 11.554063 11.063231 13.210709 40 H 2.675559 13.323716 11.360265 10.324144 11.141577 41 H 4.594879 10.905695 8.939878 7.911634 9.009704 42 H 10.877563 4.590159 3.830714 4.538176 6.139705 43 H 10.669135 5.132873 2.757352 4.521164 7.244786 36 37 38 39 40 36 H 0.000000 37 H 5.536119 0.000000 38 H 6.608277 2.214576 0.000000 39 H 8.327936 4.660854 2.450580 0.000000 40 H 6.552932 6.334671 4.962152 4.307660 0.000000 41 H 4.121242 4.806071 4.304531 4.960454 2.477816 42 H 2.673791 7.053499 8.454258 10.367489 8.883090 43 H 3.311611 6.010758 7.633917 9.746773 9.029412 41 42 43 41 H 0.000000 42 H 6.521624 0.000000 43 H 6.665138 1.782124 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150204 0.0583528 0.0551790 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5996032518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.002431 -0.001330 0.000755 Rot= 1.000000 0.000023 -0.000006 -0.000089 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3337 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2841 2596. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801574 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001245 -0.000017892 0.000004722 2 9 0.000002352 0.000005038 0.000008289 3 9 0.000020666 0.000017975 0.000021550 4 8 -0.000024320 -0.000018498 -0.000012564 5 1 0.000016654 0.000000478 0.000007644 6 7 0.000000006 -0.000006939 0.000016233 7 7 0.000002240 -0.000009600 -0.000007119 8 7 -0.000012382 -0.000001331 0.000020148 9 7 0.000002517 -0.000011490 -0.000021628 10 7 0.000001661 0.000004972 0.000014553 11 6 -0.000001778 0.000015304 -0.000012581 12 6 0.000000906 -0.000007065 -0.000024628 13 6 0.000004137 -0.000012157 -0.000004331 14 6 0.000034254 0.000034762 -0.000009201 15 6 -0.000007640 -0.000014771 0.000001542 16 6 -0.000005814 0.000011764 -0.000004896 17 6 -0.000006261 -0.000025951 -0.000013618 18 6 0.000002788 0.000026822 0.000010523 19 6 0.000019382 -0.000003099 0.000017564 20 6 -0.000042208 -0.000008231 -0.000044621 21 6 -0.000017573 -0.000003002 0.000015341 22 6 -0.000004511 0.000033106 0.000011290 23 6 -0.000000064 0.000017149 0.000001985 24 6 0.000003484 -0.000018930 -0.000003411 25 6 -0.000001949 -0.000006891 0.000009899 26 6 0.000001993 -0.000004966 -0.000005764 27 6 0.000000680 -0.000007608 0.000009713 28 6 -0.000000120 0.000005846 0.000014447 29 6 0.000002990 0.000008631 -0.000006559 30 6 0.000002028 0.000006073 0.000005327 31 6 0.000005968 -0.000011567 -0.000025498 32 1 -0.000002520 -0.000000162 0.000000943 33 1 -0.000002754 0.000005348 0.000001810 34 1 0.000005344 0.000003874 0.000013472 35 1 0.000000267 -0.000005250 0.000000644 36 1 0.000001432 -0.000002834 -0.000008437 37 1 0.000002224 0.000001444 -0.000001931 38 1 -0.000002092 0.000005330 0.000002877 39 1 0.000001911 0.000001804 -0.000003332 40 1 0.000003453 -0.000002953 -0.000000747 41 1 0.000001351 -0.000001812 0.000001239 42 1 -0.000000330 -0.000006936 -0.000000764 43 1 -0.000007123 0.000004214 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044621 RMS 0.000012481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034451 RMS 0.000006054 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.12D-08 DEPred=-2.94D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.20D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00279 0.00725 0.00960 0.01174 Eigenvalues --- 0.01222 0.01491 0.01558 0.01708 0.01783 Eigenvalues --- 0.01800 0.01850 0.02012 0.02042 0.02063 Eigenvalues --- 0.02066 0.02127 0.02131 0.02141 0.02168 Eigenvalues --- 0.02171 0.02172 0.02188 0.02200 0.02206 Eigenvalues --- 0.02261 0.02294 0.02314 0.02377 0.02446 Eigenvalues --- 0.02491 0.02509 0.02658 0.03740 0.04597 Eigenvalues --- 0.05515 0.06257 0.06547 0.06971 0.07417 Eigenvalues --- 0.08096 0.08472 0.09398 0.12106 0.13079 Eigenvalues --- 0.15803 0.15865 0.15968 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16008 0.16070 0.16291 Eigenvalues --- 0.16931 0.17843 0.19998 0.22041 0.22296 Eigenvalues --- 0.22985 0.23119 0.23542 0.23668 0.23790 Eigenvalues --- 0.23857 0.24038 0.24776 0.24875 0.24975 Eigenvalues --- 0.25016 0.25096 0.25317 0.25844 0.27187 Eigenvalues --- 0.27283 0.28114 0.31265 0.33521 0.34378 Eigenvalues --- 0.34608 0.34851 0.35006 0.35212 0.35321 Eigenvalues --- 0.35360 0.35441 0.35472 0.35533 0.35752 Eigenvalues --- 0.35826 0.36071 0.36261 0.36824 0.38630 Eigenvalues --- 0.39737 0.41187 0.41660 0.42010 0.42368 Eigenvalues --- 0.43357 0.44611 0.45305 0.45446 0.46359 Eigenvalues --- 0.46604 0.46629 0.46953 0.47527 0.48398 Eigenvalues --- 0.48958 0.50082 0.51507 0.52076 0.53062 Eigenvalues --- 0.53865 0.54188 0.55395 0.56673 0.59080 Eigenvalues --- 0.62213 0.69744 1.27321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.94351253D-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: 2.69976 -1.69976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00282010 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000501 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 3.34930 0.00002 -0.00005 0.00004 -0.00001 3.34930 R2 3.17965 -0.00000 0.00007 -0.00003 0.00004 3.17969 R3 2.54923 -0.00001 -0.00001 -0.00001 -0.00002 2.54921 R4 2.59908 0.00003 -0.00005 0.00006 0.00001 2.59909 R5 1.82758 -0.00002 -0.00001 -0.00000 -0.00001 1.82756 R6 2.66076 0.00002 -0.00009 0.00006 -0.00003 2.66073 R7 2.56879 0.00001 -0.00002 0.00001 -0.00000 2.56879 R8 2.49652 -0.00001 -0.00002 -0.00000 -0.00002 2.49650 R9 2.55575 0.00001 -0.00001 0.00001 -0.00000 2.55575 R10 2.49617 -0.00000 0.00001 -0.00001 0.00000 2.49618 R11 2.54518 0.00000 0.00001 0.00000 0.00001 2.54519 R12 2.72483 -0.00000 -0.00001 0.00000 -0.00001 2.72482 R13 2.53803 -0.00002 -0.00003 -0.00001 -0.00004 2.53799 R14 2.52642 0.00001 0.00002 0.00000 0.00003 2.52645 R15 2.19737 0.00001 0.00000 0.00000 0.00001 2.19737 R16 2.04439 -0.00000 -0.00000 0.00000 -0.00000 2.04438 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00001 2.04140 R18 2.93029 -0.00001 -0.00005 -0.00001 -0.00006 2.93023 R19 2.05561 -0.00001 -0.00002 0.00001 -0.00001 2.05560 R20 2.06469 -0.00001 -0.00001 -0.00000 -0.00001 2.06468 R21 2.95465 -0.00000 0.00021 -0.00009 0.00012 2.95477 R22 2.79532 0.00001 -0.00003 0.00002 -0.00001 2.79531 R23 2.64313 -0.00002 0.00001 -0.00001 0.00000 2.64313 R24 2.63851 0.00000 -0.00002 0.00002 -0.00001 2.63850 R25 2.62166 -0.00000 -0.00002 0.00000 -0.00001 2.62165 R26 2.04760 -0.00000 -0.00001 0.00000 -0.00001 2.04760 R27 2.63833 0.00002 0.00004 0.00001 0.00004 2.63837 R28 2.61928 0.00000 -0.00005 0.00002 -0.00003 2.61925 R29 2.06038 -0.00000 -0.00002 0.00001 -0.00001 2.06037 R30 2.58906 -0.00003 -0.00000 -0.00002 -0.00002 2.58904 R31 2.60942 0.00000 0.00005 -0.00001 0.00003 2.60945 R32 2.05077 -0.00000 -0.00001 0.00000 -0.00001 2.05076 R33 2.65879 -0.00002 -0.00003 0.00001 -0.00003 2.65876 R34 2.04425 -0.00000 -0.00000 0.00000 -0.00000 2.04425 R35 2.78010 0.00001 0.00005 -0.00000 0.00005 2.78014 R36 2.64893 0.00000 0.00001 -0.00001 0.00000 2.64893 R37 2.65043 0.00000 0.00002 0.00000 0.00002 2.65045 R38 2.61955 0.00000 -0.00001 0.00001 -0.00001 2.61954 R39 2.04929 -0.00001 -0.00003 -0.00000 -0.00003 2.04926 R40 2.64869 0.00000 0.00001 -0.00000 0.00001 2.64869 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65037 0.00001 -0.00000 0.00001 0.00000 2.65037 R43 2.70215 -0.00001 -0.00002 -0.00000 -0.00002 2.70212 R44 2.61742 -0.00000 -0.00001 -0.00000 -0.00001 2.61741 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04865 -0.00000 -0.00001 0.00000 -0.00001 2.04864 A1 1.55399 -0.00000 0.00001 -0.00001 0.00000 1.55399 A2 1.90766 0.00001 0.00003 0.00001 0.00004 1.90770 A3 1.78767 0.00000 -0.00000 -0.00001 -0.00001 1.78766 A4 1.78567 0.00001 -0.00003 0.00002 -0.00001 1.78566 A5 1.91561 -0.00001 0.00002 -0.00002 -0.00001 1.91560 A6 2.11335 -0.00000 -0.00002 0.00000 -0.00002 2.11333 A7 2.25373 0.00001 0.00001 0.00002 0.00003 2.25376 A8 1.95771 0.00001 0.00002 0.00001 0.00003 1.95775 A9 2.01042 -0.00001 0.00002 -0.00001 0.00001 2.01043 A10 2.15142 0.00001 0.00002 -0.00000 0.00001 2.15143 A11 2.12132 0.00000 -0.00003 0.00001 -0.00002 2.12129 A12 1.92540 0.00000 -0.00001 0.00002 0.00001 1.92541 A13 2.21614 0.00000 -0.00003 0.00002 -0.00001 2.21614 A14 2.14164 -0.00001 0.00004 -0.00004 -0.00000 2.14164 A15 1.95750 0.00000 -0.00000 -0.00001 -0.00001 1.95749 A16 1.87882 -0.00000 0.00001 -0.00001 0.00000 1.87882 A17 1.90741 0.00000 0.00001 0.00002 0.00003 1.90744 A18 1.92155 0.00000 -0.00002 0.00002 0.00001 1.92156 A19 1.88487 -0.00000 -0.00002 -0.00001 -0.00003 1.88484 A20 1.91359 -0.00000 0.00003 -0.00002 0.00001 1.91360 A21 1.83579 -0.00001 0.00001 -0.00001 0.00001 1.83579 A22 1.95619 0.00000 -0.00001 -0.00000 -0.00001 1.95618 A23 1.95669 -0.00000 0.00006 -0.00001 0.00004 1.95673 A24 1.93376 0.00001 0.00003 0.00003 0.00006 1.93382 A25 1.93049 0.00001 0.00020 0.00000 0.00020 1.93069 A26 1.85277 -0.00001 -0.00028 -0.00001 -0.00029 1.85248 A27 2.09253 -0.00001 -0.00008 0.00005 -0.00003 2.09250 A28 2.13062 0.00001 0.00002 -0.00002 0.00000 2.13063 A29 2.05883 0.00000 0.00006 -0.00003 0.00003 2.05887 A30 2.07322 0.00000 -0.00002 0.00001 -0.00001 2.07321 A31 2.13743 -0.00002 0.00002 -0.00003 -0.00001 2.13742 A32 2.07118 0.00001 -0.00001 0.00003 0.00002 2.07120 A33 2.06343 0.00000 0.00001 0.00000 0.00001 2.06344 A34 2.08969 0.00001 -0.00001 0.00000 -0.00000 2.08969 A35 2.12905 -0.00001 -0.00001 -0.00001 -0.00002 2.12904 A36 2.07933 0.00000 -0.00003 0.00003 -0.00000 2.07933 A37 2.06099 -0.00001 0.00004 -0.00005 -0.00001 2.06098 A38 2.14173 0.00000 -0.00001 0.00001 0.00001 2.14173 A39 2.06959 -0.00001 0.00009 -0.00006 0.00002 2.06961 A40 2.04533 -0.00000 0.00008 -0.00005 0.00003 2.04536 A41 2.08451 -0.00001 -0.00000 -0.00000 -0.00000 2.08451 A42 2.15275 0.00001 -0.00009 0.00006 -0.00003 2.15272 A43 2.22974 0.00000 0.00001 0.00002 0.00002 2.22977 A44 2.04152 -0.00001 -0.00001 -0.00003 -0.00004 2.04148 A45 2.01192 0.00001 -0.00000 0.00002 0.00001 2.01194 A46 1.96709 -0.00001 -0.00000 -0.00001 -0.00001 1.96708 A47 2.19073 -0.00001 0.00001 -0.00001 0.00000 2.19073 A48 2.12407 0.00001 -0.00001 0.00002 0.00001 2.12407 A49 1.95084 0.00000 -0.00002 0.00002 -0.00000 1.95084 A50 2.09852 -0.00000 -0.00010 -0.00001 -0.00010 2.09841 A51 2.23380 -0.00000 0.00012 -0.00001 0.00011 2.23391 A52 1.99509 -0.00000 -0.00000 -0.00002 -0.00002 1.99507 A53 2.10065 0.00000 -0.00008 0.00001 -0.00007 2.10058 A54 2.18740 -0.00000 0.00009 0.00001 0.00009 2.18749 A55 2.12221 0.00000 0.00009 -0.00000 0.00008 2.12229 A56 2.08022 -0.00001 -0.00003 -0.00000 -0.00004 2.08018 A57 2.08076 0.00000 -0.00005 0.00001 -0.00004 2.08071 A58 2.10477 -0.00000 0.00003 -0.00001 0.00003 2.10479 A59 2.10961 0.00000 0.00004 0.00001 0.00005 2.10966 A60 2.06879 -0.00000 -0.00007 -0.00001 -0.00007 2.06872 A61 2.08926 -0.00000 0.00001 0.00000 0.00001 2.08926 A62 2.09882 0.00000 -0.00000 -0.00001 -0.00001 2.09882 A63 2.09511 0.00000 -0.00001 0.00000 -0.00000 2.09510 A64 2.09733 0.00000 -0.00003 0.00000 -0.00002 2.09731 A65 2.09240 -0.00000 0.00001 -0.00001 0.00000 2.09240 A66 2.09346 0.00000 0.00002 0.00000 0.00002 2.09348 A67 2.08828 -0.00000 0.00001 -0.00001 0.00000 2.08828 A68 2.09454 0.00000 -0.00001 0.00001 -0.00000 2.09454 A69 2.10037 0.00000 -0.00001 0.00000 -0.00000 2.10037 A70 2.10598 0.00000 0.00003 0.00000 0.00003 2.10601 A71 2.07979 -0.00000 -0.00001 0.00000 -0.00001 2.07978 A72 2.09741 -0.00000 -0.00001 -0.00000 -0.00001 2.09740 A73 3.14200 -0.00000 -0.00002 0.00001 -0.00001 3.14199 A74 3.14124 0.00000 0.00002 0.00002 0.00004 3.14127 D1 -0.00688 -0.00000 0.00005 0.00006 0.00011 -0.00677 D2 3.08029 -0.00000 0.00008 0.00004 0.00012 3.08041 D3 0.00171 0.00000 0.00006 -0.00007 -0.00001 0.00170 D4 3.13601 0.00000 0.00033 0.00001 0.00034 3.13635 D5 -2.88365 -0.00000 -0.00003 -0.00003 -0.00006 -2.88371 D6 -0.78104 0.00000 0.00001 0.00000 0.00001 -0.78103 D7 1.30061 -0.00001 -0.00032 -0.00002 -0.00033 1.30028 D8 0.00203 0.00000 -0.00003 0.00012 0.00009 0.00212 D9 3.13597 0.00000 -0.00001 0.00003 0.00002 3.13599 D10 -0.00438 -0.00000 0.00004 -0.00011 -0.00007 -0.00445 D11 3.13916 0.00000 0.00001 -0.00003 -0.00002 3.13914 D12 -0.00381 -0.00000 0.00003 -0.00001 0.00002 -0.00378 D13 -3.11435 -0.00000 0.00001 -0.00002 -0.00001 -3.11436 D14 0.00108 -0.00000 -0.00000 -0.00007 -0.00007 0.00101 D15 -3.13300 0.00000 -0.00002 0.00002 -0.00000 -3.13301 D16 0.00543 0.00000 -0.00005 0.00008 0.00003 0.00546 D17 -3.13800 -0.00000 -0.00002 0.00000 -0.00002 -3.13802 D18 3.11275 0.00000 -0.00003 0.00010 0.00007 3.11282 D19 -0.03069 0.00000 -0.00000 0.00001 0.00001 -0.03067 D20 1.78120 0.00000 0.00014 -0.00002 0.00012 1.78132 D21 -0.33514 0.00000 0.00016 -0.00004 0.00012 -0.33502 D22 -2.41232 -0.00000 0.00012 -0.00002 0.00009 -2.41223 D23 -1.32273 -0.00000 0.00012 -0.00004 0.00008 -1.32265 D24 2.84412 -0.00000 0.00014 -0.00006 0.00008 2.84420 D25 0.76694 -0.00000 0.00010 -0.00004 0.00006 0.76699 D26 0.01032 0.00000 -0.00015 -0.00003 -0.00019 0.01013 D27 -3.07921 0.00000 -0.00018 -0.00001 -0.00020 -3.07941 D28 -0.00915 -0.00000 0.00020 -0.00002 0.00018 -0.00897 D29 -3.14102 -0.00000 0.00006 -0.00001 0.00005 -3.14097 D30 1.14119 0.00000 -0.00005 0.00016 0.00010 1.14129 D31 -0.97614 0.00000 -0.00007 0.00014 0.00008 -0.97607 D32 -3.02585 0.00000 0.00013 0.00014 0.00027 -3.02558 D33 -3.05041 0.00000 -0.00006 0.00015 0.00010 -3.05031 D34 1.11544 0.00000 -0.00007 0.00014 0.00008 1.11552 D35 -0.93427 0.00000 0.00013 0.00014 0.00027 -0.93400 D36 -0.96158 -0.00000 -0.00005 0.00014 0.00010 -0.96149 D37 -3.07892 -0.00000 -0.00006 0.00013 0.00007 -3.07885 D38 1.15456 -0.00000 0.00014 0.00013 0.00026 1.15482 D39 -0.04235 0.00000 0.00008 0.00018 0.00026 -0.04209 D40 -3.13032 0.00000 0.00007 0.00017 0.00024 -3.13008 D41 2.00240 -0.00000 0.00011 0.00019 0.00030 2.00270 D42 -1.08558 -0.00000 0.00010 0.00018 0.00028 -1.08529 D43 -2.18406 0.00001 0.00021 0.00020 0.00040 -2.18366 D44 1.01115 0.00001 0.00020 0.00019 0.00039 1.01154 D45 0.11285 0.00000 -0.00060 0.00019 -0.00041 0.11243 D46 -3.02594 0.00000 -0.00026 0.00014 -0.00012 -3.02606 D47 -1.93009 0.00001 -0.00079 0.00021 -0.00058 -1.93067 D48 1.21431 0.00001 -0.00044 0.00016 -0.00028 1.21403 D49 2.25424 -0.00000 -0.00077 0.00018 -0.00059 2.25365 D50 -0.88454 -0.00000 -0.00042 0.00013 -0.00029 -0.88484 D51 -3.11174 0.00000 0.00008 -0.00003 0.00006 -3.11168 D52 -0.02688 0.00000 -0.00006 0.00005 -0.00001 -0.02689 D53 -0.02158 0.00000 0.00009 -0.00002 0.00007 -0.02151 D54 3.06327 0.00000 -0.00006 0.00006 0.00001 3.06328 D55 0.05219 -0.00000 0.00007 -0.00014 -0.00008 0.05212 D56 -3.12667 -0.00000 -0.00016 0.00011 -0.00005 -3.12672 D57 -3.03677 -0.00000 0.00006 -0.00015 -0.00009 -3.03686 D58 0.06755 -0.00000 -0.00016 0.00010 -0.00007 0.06748 D59 3.13881 0.00000 0.00002 0.00003 0.00005 3.13886 D60 -0.05127 -0.00000 -0.00001 -0.00006 -0.00007 -0.05134 D61 0.05177 0.00000 0.00016 -0.00005 0.00011 0.05188 D62 -3.13831 -0.00000 0.00013 -0.00013 -0.00000 -3.13831 D63 -3.10959 -0.00000 -0.00004 -0.00002 -0.00006 -3.10965 D64 0.08192 -0.00000 0.00001 -0.00002 -0.00000 0.08191 D65 0.08120 0.00000 -0.00001 0.00007 0.00005 0.08125 D66 -3.01048 0.00000 0.00004 0.00007 0.00011 -3.01037 D67 -0.03576 -0.00000 -0.00005 0.00001 -0.00004 -0.03581 D68 3.05349 -0.00000 -0.00011 0.00000 -0.00011 3.05338 D69 3.06516 0.00000 -0.00008 0.00016 0.00008 3.06524 D70 -0.03836 0.00000 0.00014 -0.00009 0.00005 -0.03831 D71 0.07612 0.00000 0.00068 -0.00003 0.00065 0.07677 D72 -3.12448 0.00000 0.00071 -0.00005 0.00066 -3.12383 D73 -3.06824 0.00000 0.00034 0.00002 0.00036 -3.06788 D74 0.01434 0.00000 0.00037 -0.00000 0.00037 0.01471 D75 0.00380 -0.00000 -0.00016 0.00007 -0.00009 0.00371 D76 3.13511 -0.00000 -0.00001 0.00005 0.00004 3.13516 D77 -3.12979 -0.00000 -0.00046 -0.00001 -0.00048 -3.13027 D78 0.00152 -0.00000 -0.00031 -0.00003 -0.00034 0.00118 D79 -3.07483 -0.00000 -0.00426 -0.00005 -0.00431 -3.07914 D80 0.06680 -0.00000 -0.00412 -0.00004 -0.00417 0.06263 D81 0.07763 -0.00000 -0.00442 -0.00003 -0.00445 0.07317 D82 -3.06394 -0.00000 -0.00428 -0.00003 -0.00431 -3.06825 D83 -3.13886 -0.00000 0.00002 -0.00001 0.00002 -3.13884 D84 0.00836 -0.00000 -0.00029 -0.00002 -0.00030 0.00805 D85 0.00271 -0.00000 -0.00011 -0.00001 -0.00013 0.00258 D86 -3.13327 -0.00000 -0.00042 -0.00002 -0.00045 -3.13371 D87 3.13909 0.00000 -0.00002 0.00001 -0.00002 3.13907 D88 -0.00113 0.00000 -0.00006 0.00001 -0.00005 -0.00118 D89 -0.00248 0.00000 0.00011 0.00001 0.00012 -0.00235 D90 3.14049 0.00000 0.00007 0.00001 0.00008 3.14058 D91 -0.00091 0.00000 0.00005 0.00000 0.00005 -0.00086 D92 -3.14077 -0.00000 -0.00006 0.00000 -0.00006 -3.14083 D93 3.13519 0.00000 0.00035 0.00001 0.00036 3.13555 D94 -0.00467 0.00000 0.00025 0.00001 0.00026 -0.00441 D95 -0.00114 0.00000 0.00002 0.00001 0.00003 -0.00111 D96 3.14098 0.00000 -0.00004 0.00001 -0.00003 3.14095 D97 3.13872 0.00000 0.00013 0.00001 0.00014 3.13886 D98 -0.00235 0.00000 0.00007 0.00001 0.00008 -0.00227 D99 0.00137 -0.00000 -0.00003 -0.00001 -0.00004 0.00133 D100 -3.14100 0.00000 0.00001 -0.00001 0.00001 -3.14100 D101 -3.14075 -0.00000 0.00003 -0.00001 0.00002 -3.14073 D102 0.00007 0.00000 0.00007 -0.00001 0.00006 0.00013 D103 0.00046 -0.00000 -0.00004 -0.00000 -0.00004 0.00041 D104 3.14066 0.00000 -0.00000 -0.00000 -0.00000 3.14066 D105 -3.14036 -0.00000 -0.00008 -0.00000 -0.00008 -3.14044 D106 -0.00016 -0.00000 -0.00005 -0.00000 -0.00005 -0.00020 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.017593 0.000006 NO RMS Displacement 0.002820 0.000004 NO Predicted change in Energy=-3.471812D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187507 5.355028 7.721463 2 9 0 -0.342169 7.432058 1.431127 3 9 0 2.933643 10.161028 4.812712 4 8 0 2.702039 5.929060 5.037010 5 1 0 1.755774 5.738106 4.978621 6 7 0 5.193715 6.070104 1.654165 7 7 0 4.919944 8.137664 2.532418 8 7 0 4.745578 7.190177 3.481613 9 7 0 1.869531 7.727720 8.747079 10 7 0 -0.081239 9.143174 15.959184 11 6 0 5.186396 7.415354 1.459058 12 6 0 4.908250 5.967803 2.939982 13 6 0 4.396670 7.546975 4.834414 14 6 0 2.891112 7.321273 5.128938 15 6 0 2.002224 8.103845 4.108012 16 6 0 1.188336 7.403129 3.211964 17 6 0 0.436362 8.119373 2.292084 18 6 0 0.422540 9.515365 2.275001 19 6 0 1.255589 10.209124 3.138628 20 6 0 2.034941 9.496344 4.011342 21 6 0 2.537943 7.844020 6.466878 22 6 0 2.188788 7.122617 7.591356 23 6 0 1.764512 5.503062 9.343303 24 6 0 1.637615 6.850232 9.728730 25 6 0 1.271747 7.319427 11.074238 26 6 0 1.095157 6.426839 12.140546 27 6 0 0.747176 6.891467 13.399348 28 6 0 0.571301 8.266248 13.608165 29 6 0 0.747804 9.168289 12.548818 30 6 0 1.095236 8.693207 11.295019 31 6 0 0.211579 8.749660 14.904905 32 1 0 5.389355 7.877336 0.502103 33 1 0 4.811634 5.057587 3.513683 34 1 0 1.161821 6.320551 3.174741 35 1 0 -0.283516 10.013604 1.610170 36 1 0 2.548042 8.921892 6.592515 37 1 0 1.618226 4.620016 9.950807 38 1 0 1.231931 5.360064 12.001766 39 1 0 0.612679 6.196113 14.220426 40 1 0 0.611607 10.231556 12.713409 41 1 0 1.232955 9.382828 10.469966 42 1 0 4.652117 8.594886 4.975426 43 1 0 4.972549 6.931794 5.529866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090955 0.000000 3 F 5.667026 5.441814 0.000000 4 O 2.792945 4.952636 4.244232 0.000000 5 H 2.802913 4.455957 4.580081 0.967104 0.000000 6 N 6.808871 5.705320 5.640923 4.203806 4.793920 7 N 6.491183 5.422228 3.638562 4.008743 4.664093 8 N 5.280892 5.490735 3.725707 2.861071 3.645335 9 N 2.604355 7.648673 4.746848 4.206289 4.262955 10 N 9.346514 14.630805 11.591781 11.720540 11.642245 11 C 7.242651 5.528661 4.884734 4.602482 5.193231 12 C 5.535385 5.655757 4.998933 3.044075 3.761238 13 C 4.245007 5.835424 2.995696 2.351695 3.204237 14 C 3.329018 4.913266 2.857625 1.407997 1.953971 15 C 4.543935 3.621214 2.365618 2.466267 2.532868 16 C 5.052587 2.348332 3.635175 2.791948 2.493063 17 C 6.339263 1.348985 4.093694 4.179160 3.824756 18 C 7.077249 2.374251 3.628016 5.068175 4.832676 19 C 6.740407 3.630494 2.370809 4.900512 4.860634 20 C 5.562263 4.070558 1.375378 3.771278 3.890748 21 C 2.809246 5.815802 2.874261 2.395521 2.694730 22 C 1.772371 6.667078 4.184210 2.865779 2.988437 23 C 1.682619 8.411996 6.602256 4.427707 4.371015 24 C 2.562642 8.550338 6.066983 4.898345 4.879992 25 C 3.992315 9.777883 7.074129 6.358221 6.315964 26 C 4.676570 10.852098 8.427416 7.300005 7.225229 27 C 6.055871 12.029847 9.444627 8.641551 8.558981 28 C 6.763179 12.239713 9.302196 9.136039 9.069924 29 C 6.317995 11.305114 8.100047 8.410642 8.371980 30 C 5.010668 10.047537 6.895980 7.027446 7.004699 31 C 8.187164 13.549369 10.547699 10.560943 10.487378 32 H 8.290538 5.823377 5.461421 5.619860 6.149669 33 H 4.967889 6.044571 5.591014 2.744153 3.456505 34 H 4.759931 2.556878 4.535590 2.448180 1.986455 35 H 8.071938 2.588411 4.541820 6.110669 5.812490 36 H 3.758593 6.100234 2.202690 3.376441 3.656341 37 H 2.415429 9.183446 7.670277 5.199389 5.098203 38 H 4.385675 10.886200 8.810651 7.140924 7.052793 39 H 6.739735 12.884311 10.469599 9.421883 9.323486 40 H 7.154265 11.663480 8.235158 9.044804 9.018157 41 H 4.968763 9.380145 5.958393 6.603312 6.611520 42 H 4.910367 6.233548 2.330758 3.303518 4.068170 43 H 3.878884 6.730242 3.885795 2.530533 3.475112 6 7 8 9 10 6 N 0.000000 7 N 2.262982 0.000000 8 N 2.189739 1.352445 0.000000 9 N 8.006705 6.935062 6.023764 0.000000 10 N 15.553215 14.363180 13.520434 7.604175 0.000000 11 C 1.359345 1.320921 2.082248 8.013390 15.523756 12 C 1.321091 2.207837 1.346857 6.786273 14.299566 13 C 3.595889 2.433499 1.441913 4.661336 12.097935 14 C 4.352178 3.394786 2.483931 3.781504 11.377541 15 C 4.510331 3.316132 2.958574 4.656181 12.077719 16 C 4.499640 3.863448 3.573798 5.586313 12.927923 17 C 5.219085 4.490056 4.565931 6.623770 13.715163 18 C 5.917717 4.710729 5.054807 6.868570 13.698511 19 C 5.902877 4.252756 4.627278 6.163523 12.934064 20 C 5.222381 3.515177 3.598135 5.057924 12.138940 21 C 5.775995 4.608702 3.770010 2.378995 9.932361 22 C 6.737033 5.838013 4.840633 1.343045 8.902596 23 C 8.438236 7.955253 6.789148 2.305563 7.773487 24 C 8.857372 8.013617 6.985804 1.336940 6.857887 25 C 10.280098 9.324245 8.350579 2.437154 5.386959 26 C 11.264530 10.481987 9.427904 3.715853 4.831603 27 C 12.585534 11.707056 10.697566 4.858251 3.508450 28 C 13.003380 11.899555 11.005889 5.060195 2.592701 29 C 12.167923 10.899413 10.104916 4.217432 3.509778 30 C 10.799271 9.577066 8.754051 2.832612 4.831253 31 C 14.407769 13.252233 12.388734 6.458481 1.162799 32 H 2.152117 2.100071 3.124759 8.966113 16.445398 33 H 2.151508 3.234422 2.133854 6.570694 13.982944 34 H 4.316370 4.223503 3.700505 5.790676 13.151212 35 H 6.749310 5.607646 6.063483 7.797201 14.376814 36 H 6.286460 4.767108 4.183983 2.555107 9.731217 37 H 9.149926 8.849163 7.631286 3.342146 7.710236 38 H 11.102826 10.534944 9.396171 4.074962 5.630053 39 H 13.375825 12.606811 11.549507 5.820913 3.491414 40 H 12.673605 11.251610 10.562469 4.856267 3.492802 41 H 10.216658 8.840191 8.123011 2.472437 5.649430 42 H 4.206974 2.499814 2.052662 4.766564 11.972812 43 H 3.976492 3.231344 2.076925 4.540119 11.798375 11 12 13 14 15 11 C 0.000000 12 C 2.089475 0.000000 13 C 3.469009 2.518803 0.000000 14 C 4.329573 3.269901 1.550611 0.000000 15 C 4.198802 3.791036 2.563423 1.563595 0.000000 16 C 4.365469 3.996485 3.598117 2.565333 1.398685 17 C 4.873643 5.004678 4.740793 3.835426 2.397865 18 C 5.269738 5.757516 5.120437 4.364956 2.801378 19 C 5.106598 5.600910 4.452990 3.869877 2.435029 20 C 4.558108 4.674860 3.171002 2.590943 1.396234 21 C 5.681226 4.645163 2.491595 1.479215 2.432849 22 C 6.832016 5.510386 3.557465 2.568312 3.623714 23 C 8.804969 7.148538 5.606775 4.726097 5.850543 24 C 9.016689 7.587017 5.661463 4.790743 5.770351 25 C 10.381973 9.012056 6.982287 6.161894 7.048206 26 C 11.480836 9.969993 8.095323 7.293018 8.255708 27 C 12.749575 11.294513 9.333091 8.554582 9.453778 28 C 13.023976 11.743173 9.598412 8.841482 9.608685 29 C 12.072973 10.949071 8.686479 7.941024 8.599640 30 C 10.729242 9.579850 7.345252 6.567185 7.267946 31 C 14.398611 13.151305 10.971610 10.236685 10.963411 32 H 1.081842 3.133853 4.456846 5.287535 4.952428 33 H 3.149762 1.080260 2.848434 3.379604 4.186371 34 H 4.509919 3.770315 3.837041 2.794776 2.181149 35 H 6.057531 6.715008 6.195495 5.450563 3.887287 36 H 5.965144 5.257206 2.898058 2.195845 2.672053 37 H 9.625776 7.860817 6.516465 5.671635 6.813426 38 H 11.445991 9.797989 8.134438 7.337233 8.392439 39 H 13.610950 12.072799 10.209830 9.439936 10.384180 40 H 12.470770 11.496112 9.143972 8.437422 8.972949 41 H 10.034795 9.048250 6.718548 5.960375 6.534678 42 H 3.747211 3.333197 1.087776 2.178715 2.831159 43 H 4.105002 2.764220 1.092583 2.155184 3.495455 16 17 18 19 20 16 C 0.000000 17 C 1.387316 0.000000 18 C 2.434313 1.396165 0.000000 19 C 2.807758 2.398922 1.386047 0.000000 20 C 2.395265 2.721645 2.369617 1.370064 0.000000 21 C 3.551097 4.682026 4.983991 4.279650 3.002140 22 C 4.500963 5.669815 6.091676 5.497652 4.298226 23 C 6.444809 7.637326 8.237741 7.804103 6.667027 24 C 6.555592 7.639203 8.008584 7.406587 6.312550 25 C 7.863162 8.857991 9.108780 8.445385 7.430069 26 C 8.982282 10.014533 10.359555 9.765549 8.740080 27 C 10.209761 11.179251 11.434218 10.795726 9.827430 28 C 10.450202 11.317839 11.402765 10.670250 9.785417 29 C 9.512450 10.314932 10.284823 9.481185 8.640187 30 C 8.185887 9.045232 9.082356 8.297616 7.387829 31 C 11.810676 12.630559 12.654853 11.902322 11.070316 32 H 5.021631 5.272072 5.522278 5.429228 5.117425 33 H 4.326764 5.478123 6.377324 6.270921 5.259302 34 H 1.083543 2.130994 3.400427 3.889871 3.398221 35 H 3.398039 2.138070 1.090301 2.177902 3.377637 36 H 3.947602 4.857667 4.848804 3.905987 2.693644 37 H 7.303597 8.502842 9.182162 8.819037 7.696068 38 H 9.024225 10.125444 10.608091 10.102928 9.033300 39 H 11.089387 12.083681 12.399467 11.803552 10.823112 40 H 9.930260 10.634662 10.464657 9.596439 8.848298 41 H 7.523283 8.313160 8.236006 7.377791 6.509215 42 H 4.065448 5.019863 5.101853 4.185211 2.931159 43 H 4.462633 5.698295 6.162108 5.502245 4.184779 21 22 23 24 25 21 C 0.000000 22 C 1.380862 0.000000 23 C 3.788417 2.423281 0.000000 24 C 3.526737 2.224039 1.406956 0.000000 25 C 4.806892 3.606960 2.556977 1.471189 0.000000 26 C 6.023332 4.730250 3.020922 2.508063 1.401752 27 C 7.223111 5.988693 4.406148 3.777303 2.421665 28 C 7.419160 6.334520 5.219962 4.265226 2.794259 29 C 6.476749 5.553164 4.974225 3.757400 2.422230 30 C 5.110133 4.168899 3.799230 2.478708 1.402559 31 C 8.799571 7.748846 6.624456 5.695103 4.224161 32 H 6.611369 7.814777 9.845988 10.013048 11.359401 33 H 4.653519 5.269828 6.593017 7.205190 8.649202 34 H 3.879799 4.604830 6.251614 6.592549 7.963158 35 H 6.021241 7.088348 9.183722 8.922369 9.962229 36 H 1.085216 2.089051 4.457483 3.867362 4.927745 37 H 4.835063 3.486483 1.081771 2.241330 2.944310 38 H 6.205697 4.844985 2.715053 2.748067 2.168177 39 H 8.157189 6.876561 5.058989 4.653354 3.405100 40 H 6.959184 6.195839 5.919920 4.625403 3.406341 41 H 4.482815 3.782665 4.074863 2.669685 2.150412 42 H 2.694061 3.883125 6.080790 5.892787 7.088668 43 H 2.763594 3.469219 5.184118 5.362732 6.677294 26 27 28 29 30 26 C 0.000000 27 C 1.386201 0.000000 28 C 2.410759 1.401628 0.000000 29 C 2.793365 2.430498 1.402515 0.000000 30 C 2.418954 2.792063 2.409865 1.385072 0.000000 31 C 3.717242 2.450805 1.429902 2.452332 3.716896 32 H 12.489893 13.742659 13.969029 12.974355 11.644403 33 H 9.492619 10.844782 11.409404 10.725961 9.358340 34 H 8.966682 10.248925 10.629713 9.805832 8.460073 35 H 11.209569 12.239068 12.154664 11.019628 9.871206 36 H 6.254343 7.327941 7.318246 6.227288 4.927117 37 H 2.886723 4.220267 5.269472 5.309810 4.321031 38 H 1.084424 2.129182 3.385684 3.877657 3.409987 39 H 2.147538 1.084332 2.159174 3.412676 3.876383 40 H 3.877868 3.412490 2.159780 1.084516 2.147614 41 H 3.398190 3.876099 3.396003 2.145466 1.084092 42 H 8.288024 9.439951 9.554332 8.539832 7.252471 43 H 7.680510 8.932197 9.295734 8.492118 7.167504 31 32 33 34 35 31 C 0.000000 32 H 15.330069 0.000000 33 H 12.827776 4.165857 0.000000 34 H 12.016666 5.238189 3.876995 0.000000 35 H 13.363856 6.162217 7.358398 4.263276 0.000000 36 H 8.636235 6.801270 5.434694 4.513287 5.833808 37 H 6.601189 10.682207 7.199019 7.001085 10.113043 38 H 4.578066 12.484513 9.217012 8.879404 11.486395 39 H 2.673947 14.623116 11.556894 11.060027 13.205868 40 H 2.675574 13.322357 11.359803 10.323995 11.141394 41 H 4.594866 10.904148 8.938932 7.912199 9.010746 42 H 10.878276 4.590099 3.830747 4.538418 6.139885 43 H 10.670653 5.132853 2.757451 4.521270 7.244846 36 37 38 39 40 36 H 0.000000 37 H 5.536137 0.000000 38 H 6.608991 2.214346 0.000000 39 H 8.328297 4.660993 2.450491 0.000000 40 H 6.552125 6.335190 4.962123 4.307656 0.000000 41 H 4.120260 4.806489 4.304537 4.960428 2.477791 42 H 2.673769 7.053971 8.457612 10.370208 8.881486 43 H 3.311789 6.011698 7.638589 9.750668 9.028263 41 42 43 41 H 0.000000 42 H 6.519317 0.000000 43 H 6.663086 1.782122 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583561 0.0551852 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6131763472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.004155 -0.002275 0.001297 Rot= 1.000000 0.000039 -0.000011 -0.000151 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1770 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1709 221. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801579 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 -0.000011798 -0.000014327 0.000006161 2 9 0.000002344 0.000002719 0.000003759 3 9 0.000019459 0.000009858 0.000016454 4 8 -0.000014978 -0.000022637 -0.000010533 5 1 0.000011650 0.000002010 0.000007221 6 7 -0.000011211 -0.000003412 0.000006342 7 7 -0.000003691 -0.000013937 -0.000013186 8 7 -0.000009147 -0.000005945 0.000015406 9 7 0.000003029 -0.000009807 -0.000019915 10 7 0.000001546 0.000003373 0.000009497 11 6 0.000010589 0.000022387 -0.000012519 12 6 0.000006087 -0.000005044 -0.000008083 13 6 -0.000003252 -0.000012365 0.000002500 14 6 0.000012667 0.000044312 -0.000011998 15 6 0.000007371 -0.000025965 0.000012719 16 6 -0.000002124 0.000014194 -0.000007681 17 6 -0.000009896 -0.000013741 -0.000010074 18 6 0.000003132 0.000011317 0.000007129 19 6 0.000015819 0.000005425 0.000015390 20 6 -0.000037167 -0.000004560 -0.000035142 21 6 -0.000009619 -0.000008757 0.000008436 22 6 0.000004184 0.000029250 0.000012771 23 6 0.000009792 0.000010072 -0.000006866 24 6 -0.000004988 -0.000010648 0.000007618 25 6 -0.000001989 -0.000001808 0.000005360 26 6 0.000003918 -0.000005231 -0.000008491 27 6 -0.000000702 -0.000000414 0.000010754 28 6 0.000000995 0.000000262 0.000006447 29 6 0.000002210 0.000007838 -0.000002154 30 6 0.000002560 0.000000304 0.000001187 31 6 0.000005407 -0.000007181 -0.000014380 32 1 -0.000001923 -0.000000965 -0.000001490 33 1 -0.000003036 0.000004130 0.000003598 34 1 0.000001911 0.000002348 0.000011298 35 1 -0.000002118 -0.000004079 -0.000000324 36 1 -0.000001345 -0.000000291 -0.000006411 37 1 0.000002052 0.000000051 -0.000000931 38 1 -0.000001488 0.000003528 0.000002175 39 1 0.000001749 0.000001051 -0.000002324 40 1 0.000002808 -0.000002360 -0.000000534 41 1 0.000001222 -0.000000633 0.000000783 42 1 0.000002298 -0.000003782 -0.000001204 43 1 -0.000004328 0.000003463 0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044312 RMS 0.000010669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026846 RMS 0.000004996 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.58D-08 DEPred=-3.47D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.89D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00281 0.00646 0.00953 0.01177 Eigenvalues --- 0.01202 0.01483 0.01558 0.01704 0.01784 Eigenvalues --- 0.01804 0.01851 0.02007 0.02050 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02165 0.02169 Eigenvalues --- 0.02171 0.02188 0.02200 0.02206 0.02259 Eigenvalues --- 0.02289 0.02314 0.02351 0.02436 0.02491 Eigenvalues --- 0.02510 0.02554 0.02688 0.03772 0.04607 Eigenvalues --- 0.05516 0.06284 0.06560 0.07004 0.07441 Eigenvalues --- 0.08004 0.08470 0.09400 0.12139 0.13105 Eigenvalues --- 0.15750 0.15848 0.15966 0.16000 0.16002 Eigenvalues --- 0.16004 0.16007 0.16010 0.16070 0.16294 Eigenvalues --- 0.16647 0.17615 0.19860 0.22041 0.22288 Eigenvalues --- 0.22983 0.23099 0.23592 0.23787 0.23794 Eigenvalues --- 0.23910 0.24072 0.24521 0.24904 0.24948 Eigenvalues --- 0.25044 0.25091 0.25448 0.25840 0.26585 Eigenvalues --- 0.27372 0.28082 0.31290 0.33322 0.34369 Eigenvalues --- 0.34575 0.34943 0.35034 0.35205 0.35320 Eigenvalues --- 0.35362 0.35441 0.35513 0.35540 0.35721 Eigenvalues --- 0.35807 0.35964 0.36425 0.36736 0.38746 Eigenvalues --- 0.39761 0.41169 0.41666 0.42041 0.42364 Eigenvalues --- 0.43579 0.44773 0.45137 0.45486 0.46094 Eigenvalues --- 0.46489 0.46659 0.46813 0.47101 0.48280 Eigenvalues --- 0.48909 0.49907 0.51540 0.52090 0.52722 Eigenvalues --- 0.53896 0.54093 0.55457 0.55989 0.57350 Eigenvalues --- 0.60672 0.67937 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.45765538D-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: 1.86142 -0.86142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00230760 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34930 0.00001 -0.00001 0.00002 0.00002 3.34931 R2 3.17969 -0.00001 0.00004 -0.00002 0.00001 3.17970 R3 2.54921 -0.00000 -0.00002 -0.00000 -0.00002 2.54919 R4 2.59909 0.00003 0.00000 0.00004 0.00004 2.59913 R5 1.82756 -0.00001 -0.00001 -0.00001 -0.00002 1.82754 R6 2.66073 0.00002 -0.00002 0.00003 0.00001 2.66074 R7 2.56879 0.00001 -0.00000 0.00001 0.00001 2.56880 R8 2.49650 0.00000 -0.00002 0.00000 -0.00001 2.49649 R9 2.55575 0.00001 -0.00000 0.00001 0.00001 2.55576 R10 2.49618 -0.00001 0.00000 -0.00001 -0.00000 2.49617 R11 2.54519 -0.00000 0.00001 -0.00000 0.00001 2.54520 R12 2.72482 0.00000 -0.00001 0.00001 -0.00000 2.72482 R13 2.53799 -0.00001 -0.00004 -0.00001 -0.00005 2.53794 R14 2.52645 0.00001 0.00002 0.00000 0.00003 2.52648 R15 2.19737 0.00001 0.00000 0.00000 0.00001 2.19738 R16 2.04438 0.00000 -0.00000 0.00000 -0.00000 2.04438 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.93023 -0.00001 -0.00005 -0.00001 -0.00006 2.93017 R19 2.05560 -0.00000 -0.00001 -0.00000 -0.00001 2.05559 R20 2.06468 -0.00000 -0.00001 -0.00000 -0.00001 2.06467 R21 2.95477 -0.00001 0.00010 -0.00006 0.00004 2.95481 R22 2.79531 0.00001 -0.00001 0.00001 0.00000 2.79531 R23 2.64313 -0.00001 0.00000 -0.00000 -0.00000 2.64313 R24 2.63850 0.00000 -0.00001 0.00001 0.00000 2.63850 R25 2.62165 -0.00000 -0.00001 0.00000 -0.00001 2.62164 R26 2.04760 -0.00000 -0.00000 -0.00000 -0.00001 2.04759 R27 2.63837 0.00001 0.00004 -0.00000 0.00004 2.63840 R28 2.61925 0.00001 -0.00002 0.00002 -0.00000 2.61924 R29 2.06037 -0.00000 -0.00001 0.00000 -0.00000 2.06037 R30 2.58904 -0.00002 -0.00002 -0.00001 -0.00002 2.58902 R31 2.60945 0.00000 0.00003 -0.00001 0.00002 2.60947 R32 2.05076 -0.00000 -0.00000 0.00000 -0.00000 2.05076 R33 2.65876 -0.00001 -0.00002 0.00001 -0.00001 2.65875 R34 2.04425 -0.00000 -0.00000 0.00000 0.00000 2.04425 R35 2.78014 0.00000 0.00004 -0.00000 0.00004 2.78018 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00002 -0.00000 0.00002 2.65047 R38 2.61954 0.00001 -0.00001 0.00001 0.00000 2.61954 R39 2.04926 -0.00000 -0.00002 -0.00000 -0.00003 2.04924 R40 2.64869 0.00000 0.00000 -0.00000 0.00000 2.64869 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00001 2.04909 R42 2.65037 0.00000 0.00000 0.00000 0.00001 2.65037 R43 2.70212 -0.00001 -0.00002 -0.00000 -0.00002 2.70210 R44 2.61741 -0.00000 -0.00001 0.00000 -0.00001 2.61740 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00001 2.04943 R46 2.04864 -0.00000 -0.00001 -0.00000 -0.00001 2.04863 A1 1.55399 -0.00000 0.00000 -0.00000 0.00000 1.55399 A2 1.90770 0.00000 0.00004 -0.00002 0.00002 1.90772 A3 1.78766 0.00001 -0.00000 0.00002 0.00001 1.78767 A4 1.78566 0.00001 -0.00000 0.00002 0.00002 1.78568 A5 1.91560 -0.00001 -0.00000 -0.00001 -0.00001 1.91559 A6 2.11333 0.00000 -0.00002 0.00001 -0.00001 2.11331 A7 2.25376 0.00001 0.00003 0.00000 0.00003 2.25379 A8 1.95775 0.00000 0.00003 0.00001 0.00004 1.95779 A9 2.01043 -0.00001 0.00001 -0.00002 -0.00002 2.01041 A10 2.15143 0.00001 0.00001 0.00001 0.00002 2.15145 A11 2.12129 0.00001 -0.00002 0.00002 0.00000 2.12130 A12 1.92541 0.00000 0.00001 -0.00000 0.00000 1.92541 A13 2.21614 0.00001 -0.00000 0.00002 0.00002 2.21616 A14 2.14164 -0.00001 -0.00000 -0.00002 -0.00002 2.14162 A15 1.95749 0.00000 -0.00001 0.00001 -0.00000 1.95749 A16 1.87882 -0.00000 0.00000 -0.00001 -0.00001 1.87881 A17 1.90744 0.00000 0.00002 0.00001 0.00003 1.90747 A18 1.92156 0.00000 0.00000 0.00002 0.00002 1.92158 A19 1.88484 -0.00000 -0.00002 -0.00001 -0.00004 1.88481 A20 1.91360 -0.00000 0.00001 -0.00001 -0.00001 1.91359 A21 1.83579 -0.00001 0.00000 -0.00004 -0.00003 1.83576 A22 1.95618 0.00000 -0.00001 0.00002 0.00001 1.95619 A23 1.95673 -0.00000 0.00004 -0.00003 0.00000 1.95674 A24 1.93382 0.00000 0.00005 0.00004 0.00009 1.93391 A25 1.93069 0.00001 0.00018 0.00001 0.00018 1.93088 A26 1.85248 -0.00000 -0.00025 0.00001 -0.00023 1.85225 A27 2.09250 0.00000 -0.00003 0.00004 0.00001 2.09251 A28 2.13063 -0.00000 0.00000 -0.00001 -0.00001 2.13062 A29 2.05887 -0.00000 0.00003 -0.00003 -0.00000 2.05887 A30 2.07321 0.00000 -0.00001 0.00001 0.00000 2.07321 A31 2.13742 -0.00001 -0.00001 -0.00002 -0.00003 2.13738 A32 2.07120 0.00001 0.00002 0.00002 0.00003 2.07123 A33 2.06344 0.00000 0.00001 0.00000 0.00001 2.06346 A34 2.08969 0.00001 -0.00000 0.00001 0.00000 2.08969 A35 2.12904 -0.00001 -0.00001 -0.00001 -0.00002 2.12902 A36 2.07933 0.00000 -0.00000 0.00003 0.00002 2.07935 A37 2.06098 -0.00001 -0.00001 -0.00003 -0.00004 2.06094 A38 2.14173 0.00000 0.00001 0.00001 0.00001 2.14175 A39 2.06961 -0.00001 0.00002 -0.00005 -0.00003 2.06958 A40 2.04536 -0.00001 0.00003 -0.00004 -0.00002 2.04535 A41 2.08451 -0.00000 -0.00000 -0.00001 -0.00001 2.08450 A42 2.15272 0.00001 -0.00002 0.00005 0.00003 2.15275 A43 2.22977 0.00000 0.00002 -0.00001 0.00002 2.22978 A44 2.04148 -0.00001 -0.00003 -0.00001 -0.00005 2.04143 A45 2.01194 0.00000 0.00001 0.00002 0.00003 2.01197 A46 1.96708 -0.00000 -0.00001 -0.00001 -0.00002 1.96706 A47 2.19073 -0.00001 0.00000 -0.00002 -0.00001 2.19072 A48 2.12407 0.00001 0.00001 0.00003 0.00004 2.12411 A49 1.95084 0.00000 -0.00000 0.00001 0.00001 1.95085 A50 2.09841 -0.00000 -0.00009 -0.00001 -0.00010 2.09832 A51 2.23391 -0.00000 0.00010 -0.00001 0.00009 2.23400 A52 1.99507 -0.00000 -0.00002 -0.00002 -0.00003 1.99504 A53 2.10058 0.00000 -0.00006 0.00001 -0.00006 2.10052 A54 2.18749 0.00000 0.00008 0.00001 0.00009 2.18758 A55 2.12229 0.00000 0.00007 -0.00000 0.00007 2.12236 A56 2.08018 -0.00000 -0.00003 -0.00000 -0.00004 2.08014 A57 2.08071 0.00000 -0.00004 0.00000 -0.00003 2.08068 A58 2.10479 -0.00000 0.00002 -0.00000 0.00002 2.10481 A59 2.10966 0.00000 0.00004 0.00001 0.00005 2.10971 A60 2.06872 -0.00000 -0.00006 -0.00000 -0.00007 2.06865 A61 2.08926 -0.00000 0.00001 -0.00000 0.00001 2.08927 A62 2.09882 -0.00000 -0.00001 -0.00000 -0.00001 2.09881 A63 2.09510 0.00000 -0.00000 0.00000 0.00000 2.09511 A64 2.09731 0.00000 -0.00002 0.00000 -0.00001 2.09729 A65 2.09240 -0.00000 0.00000 -0.00001 -0.00001 2.09240 A66 2.09348 0.00000 0.00002 0.00000 0.00002 2.09349 A67 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A68 2.09454 0.00000 -0.00000 0.00000 0.00000 2.09454 A69 2.10037 0.00000 -0.00000 0.00000 -0.00000 2.10036 A70 2.10601 0.00000 0.00002 0.00000 0.00002 2.10604 A71 2.07978 -0.00000 -0.00001 0.00000 -0.00001 2.07977 A72 2.09740 -0.00000 -0.00001 -0.00000 -0.00001 2.09738 A73 3.14199 0.00000 -0.00001 -0.00000 -0.00001 3.14198 A74 3.14127 0.00000 0.00003 -0.00000 0.00003 3.14130 D1 -0.00677 -0.00000 0.00010 -0.00031 -0.00021 -0.00698 D2 3.08041 -0.00000 0.00011 -0.00020 -0.00009 3.08032 D3 0.00170 0.00000 -0.00001 0.00032 0.00031 0.00201 D4 3.13635 0.00000 0.00029 0.00012 0.00041 3.13676 D5 -2.88371 -0.00000 -0.00005 -0.00016 -0.00021 -2.88392 D6 -0.78103 -0.00000 0.00001 -0.00013 -0.00012 -0.78115 D7 1.30028 -0.00001 -0.00029 -0.00012 -0.00041 1.29987 D8 0.00212 -0.00000 0.00008 -0.00030 -0.00022 0.00190 D9 3.13599 0.00000 0.00002 -0.00002 -0.00001 3.13599 D10 -0.00445 0.00000 -0.00006 0.00025 0.00019 -0.00426 D11 3.13914 0.00000 -0.00001 0.00007 0.00005 3.13920 D12 -0.00378 -0.00000 0.00002 -0.00004 -0.00002 -0.00381 D13 -3.11436 -0.00000 -0.00001 -0.00007 -0.00008 -3.11444 D14 0.00101 0.00000 -0.00006 0.00022 0.00015 0.00116 D15 -3.13301 -0.00000 -0.00000 -0.00005 -0.00005 -3.13306 D16 0.00546 -0.00000 0.00003 -0.00014 -0.00011 0.00535 D17 -3.13802 0.00000 -0.00002 0.00003 0.00002 -3.13801 D18 3.11282 -0.00000 0.00006 -0.00011 -0.00005 3.11277 D19 -0.03067 0.00000 0.00001 0.00007 0.00008 -0.03059 D20 1.78132 0.00000 0.00010 0.00000 0.00011 1.78143 D21 -0.33502 -0.00000 0.00010 -0.00002 0.00009 -0.33493 D22 -2.41223 0.00000 0.00008 -0.00000 0.00008 -2.41215 D23 -1.32265 -0.00000 0.00007 -0.00003 0.00004 -1.32260 D24 2.84420 -0.00000 0.00007 -0.00005 0.00002 2.84422 D25 0.76699 -0.00000 0.00005 -0.00004 0.00001 0.76701 D26 0.01013 0.00000 -0.00016 0.00021 0.00005 0.01018 D27 -3.07941 0.00000 -0.00017 0.00011 -0.00006 -3.07947 D28 -0.00897 0.00000 0.00016 0.00004 0.00019 -0.00877 D29 -3.14097 -0.00000 0.00004 -0.00006 -0.00001 -3.14098 D30 1.14129 0.00000 0.00009 -0.00013 -0.00004 1.14126 D31 -0.97607 0.00000 0.00007 -0.00014 -0.00008 -0.97614 D32 -3.02558 0.00000 0.00023 -0.00019 0.00004 -3.02554 D33 -3.05031 0.00000 0.00008 -0.00012 -0.00004 -3.05035 D34 1.11552 0.00000 0.00007 -0.00014 -0.00007 1.11544 D35 -0.93400 -0.00000 0.00023 -0.00018 0.00005 -0.93395 D36 -0.96149 -0.00000 0.00008 -0.00013 -0.00005 -0.96154 D37 -3.07885 -0.00000 0.00006 -0.00015 -0.00009 -3.07894 D38 1.15482 -0.00000 0.00023 -0.00019 0.00003 1.15485 D39 -0.04209 0.00000 0.00022 -0.00001 0.00021 -0.04188 D40 -3.13008 0.00000 0.00021 -0.00002 0.00019 -3.12989 D41 2.00270 -0.00000 0.00026 -0.00003 0.00023 2.00293 D42 -1.08529 -0.00000 0.00024 -0.00003 0.00021 -1.08509 D43 -2.18366 0.00000 0.00035 0.00001 0.00036 -2.18330 D44 1.01154 0.00000 0.00033 0.00000 0.00033 1.01187 D45 0.11243 0.00000 -0.00035 0.00002 -0.00034 0.11209 D46 -3.02606 0.00000 -0.00010 0.00002 -0.00008 -3.02614 D47 -1.93067 0.00000 -0.00050 0.00008 -0.00042 -1.93109 D48 1.21403 0.00000 -0.00024 0.00008 -0.00016 1.21386 D49 2.25365 -0.00000 -0.00051 0.00003 -0.00048 2.25317 D50 -0.88484 -0.00000 -0.00025 0.00003 -0.00023 -0.88507 D51 -3.11168 0.00000 0.00005 0.00000 0.00005 -3.11163 D52 -0.02689 0.00000 -0.00001 0.00006 0.00005 -0.02684 D53 -0.02151 0.00000 0.00006 0.00001 0.00007 -0.02144 D54 3.06328 0.00000 0.00001 0.00007 0.00007 3.06335 D55 0.05212 0.00000 -0.00007 0.00010 0.00003 0.05215 D56 -3.12672 0.00000 -0.00004 -0.00003 -0.00007 -3.12679 D57 -3.03686 0.00000 -0.00008 0.00009 0.00001 -3.03685 D58 0.06748 0.00000 -0.00006 -0.00004 -0.00009 0.06739 D59 3.13886 -0.00000 0.00004 -0.00001 0.00003 3.13889 D60 -0.05134 -0.00000 -0.00006 0.00002 -0.00004 -0.05138 D61 0.05188 -0.00000 0.00010 -0.00007 0.00003 0.05191 D62 -3.13831 -0.00000 -0.00000 -0.00004 -0.00004 -3.13835 D63 -3.10965 0.00000 -0.00006 0.00001 -0.00004 -3.10970 D64 0.08191 -0.00000 -0.00000 0.00002 0.00002 0.08193 D65 0.08125 0.00000 0.00005 -0.00002 0.00003 0.08128 D66 -3.01037 0.00000 0.00010 -0.00001 0.00009 -3.01028 D67 -0.03581 -0.00000 -0.00004 -0.00001 -0.00005 -0.03586 D68 3.05338 -0.00000 -0.00009 -0.00002 -0.00011 3.05327 D69 3.06524 -0.00000 0.00007 -0.00010 -0.00002 3.06522 D70 -0.03831 0.00000 0.00005 0.00003 0.00008 -0.03823 D71 0.07677 -0.00000 0.00056 -0.00015 0.00040 0.07717 D72 -3.12383 -0.00000 0.00057 -0.00004 0.00053 -3.12330 D73 -3.06788 -0.00000 0.00031 -0.00015 0.00015 -3.06773 D74 0.01471 -0.00000 0.00032 -0.00004 0.00028 0.01499 D75 0.00371 -0.00000 -0.00008 -0.00028 -0.00036 0.00335 D76 3.13516 -0.00000 0.00004 -0.00018 -0.00014 3.13502 D77 -3.13027 -0.00000 -0.00041 -0.00006 -0.00047 -3.13074 D78 0.00118 0.00000 -0.00029 0.00004 -0.00025 0.00092 D79 -3.07914 -0.00000 -0.00371 0.00002 -0.00369 -3.08282 D80 0.06263 -0.00000 -0.00359 0.00001 -0.00358 0.05905 D81 0.07317 -0.00000 -0.00384 -0.00008 -0.00392 0.06926 D82 -3.06825 -0.00000 -0.00371 -0.00010 -0.00381 -3.07206 D83 -3.13884 -0.00000 0.00001 -0.00002 -0.00001 -3.13885 D84 0.00805 -0.00000 -0.00026 -0.00003 -0.00029 0.00776 D85 0.00258 -0.00000 -0.00011 -0.00001 -0.00011 0.00247 D86 -3.13371 -0.00000 -0.00038 -0.00001 -0.00040 -3.13411 D87 3.13907 0.00000 -0.00001 0.00002 0.00001 3.13908 D88 -0.00118 0.00000 -0.00005 0.00002 -0.00003 -0.00121 D89 -0.00235 0.00000 0.00011 0.00001 0.00011 -0.00224 D90 3.14058 0.00000 0.00007 0.00000 0.00008 3.14065 D91 -0.00086 0.00000 0.00004 -0.00000 0.00004 -0.00082 D92 -3.14083 -0.00000 -0.00005 0.00000 -0.00005 -3.14087 D93 3.13555 0.00000 0.00031 0.00001 0.00032 3.13587 D94 -0.00441 0.00000 0.00022 0.00001 0.00023 -0.00418 D95 -0.00111 0.00000 0.00003 0.00001 0.00003 -0.00107 D96 3.14095 0.00000 -0.00002 0.00001 -0.00001 3.14094 D97 3.13886 0.00000 0.00012 0.00001 0.00012 3.13898 D98 -0.00227 0.00000 0.00007 0.00001 0.00008 -0.00219 D99 0.00133 -0.00000 -0.00003 -0.00001 -0.00004 0.00129 D100 -3.14100 -0.00000 0.00001 -0.00001 -0.00000 -3.14100 D101 -3.14073 -0.00000 0.00002 -0.00001 0.00001 -3.14072 D102 0.00013 -0.00000 0.00006 -0.00001 0.00004 0.00017 D103 0.00041 -0.00000 -0.00004 0.00000 -0.00004 0.00038 D104 3.14066 0.00000 -0.00000 0.00000 -0.00000 3.14065 D105 -3.14044 -0.00000 -0.00007 0.00000 -0.00007 -3.14051 D106 -0.00020 0.00000 -0.00004 0.00000 -0.00004 -0.00024 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.014447 0.000006 NO RMS Displacement 0.002308 0.000004 NO Predicted change in Energy=-2.228851D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189312 5.354969 7.721746 2 9 0 -0.343495 7.430648 1.433004 3 9 0 2.933428 10.161039 4.812377 4 8 0 2.703462 5.929011 5.037192 5 1 0 1.757265 5.737602 4.979364 6 7 0 5.193629 6.070864 1.653403 7 7 0 4.919525 8.138364 2.531671 8 7 0 4.745803 7.190861 3.480976 9 7 0 1.869973 7.727582 8.747052 10 7 0 -0.082742 9.143640 15.958449 11 6 0 5.185926 7.416113 1.458261 12 6 0 4.908747 5.968522 2.939340 13 6 0 4.397267 7.547625 4.833881 14 6 0 2.891947 7.321317 5.128994 15 6 0 2.002216 8.103483 4.108459 16 6 0 1.188024 7.402402 3.212974 17 6 0 0.435352 8.118291 2.293399 18 6 0 0.421120 9.514295 2.276150 19 6 0 1.254442 10.208428 3.139209 20 6 0 2.034435 9.495983 4.011604 21 6 0 2.538802 7.844003 6.466965 22 6 0 2.189809 7.122555 7.591478 23 6 0 1.766168 5.502960 9.343558 24 6 0 1.638257 6.850090 9.728766 25 6 0 1.271848 7.319353 11.074125 26 6 0 1.091150 6.426569 12.139579 27 6 0 0.742754 6.891341 13.398213 28 6 0 0.570542 8.266479 13.607734 29 6 0 0.751079 9.168718 12.549232 30 6 0 1.098892 8.693482 11.295602 31 6 0 0.210397 8.750022 14.904294 32 1 0 5.388369 7.878128 0.501215 33 1 0 4.812627 5.058308 3.513124 34 1 0 1.161805 6.319812 3.175968 35 1 0 -0.285504 10.012210 1.611682 36 1 0 2.548550 8.921888 6.592499 37 1 0 1.620642 4.619849 9.951148 38 1 0 1.224735 5.359475 12.000262 39 1 0 0.605034 6.195807 14.218600 40 1 0 0.617713 10.232259 12.714348 41 1 0 1.239711 9.383263 10.471211 42 1 0 4.652350 8.595644 4.974704 43 1 0 4.973635 6.932742 5.529185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090263 0.000000 3 F 5.667137 5.441822 0.000000 4 O 2.792974 4.952679 4.244230 0.000000 5 H 2.802451 4.456037 4.580179 0.967093 0.000000 6 N 6.809054 5.705903 5.640670 4.203699 4.793921 7 N 6.491396 5.422850 3.638326 4.008717 4.664198 8 N 5.281125 5.491142 3.725493 2.860985 3.645338 9 N 2.604327 7.647411 4.747032 4.206259 4.262416 10 N 9.346632 14.628427 11.591691 11.720521 11.641607 11 C 7.242876 5.529498 4.884513 4.602483 5.193388 12 C 5.535628 5.656228 4.998736 3.043983 3.761232 13 C 4.245299 5.835621 2.995534 2.351643 3.204210 14 C 3.329051 4.913286 2.857619 1.408003 1.953982 15 C 4.543696 3.621205 2.365628 2.466296 2.532956 16 C 5.052087 2.348328 3.635189 2.791989 2.493136 17 C 6.338713 1.348975 4.093710 4.179195 3.824858 18 C 7.076794 2.374261 3.628005 5.068205 4.832811 19 C 6.740155 3.630510 2.370808 4.900552 4.860791 20 C 5.562116 4.070545 1.375400 3.771302 3.890862 21 C 2.809254 5.815433 2.874378 2.395529 2.694565 22 C 1.772379 6.666284 4.184346 2.865791 2.988030 23 C 1.682625 8.410917 6.602408 4.427734 4.370506 24 C 2.562650 8.548921 6.067184 4.898358 4.879407 25 C 3.992366 9.776141 7.074285 6.358233 6.315352 26 C 4.676701 10.848830 8.427819 7.300069 7.224061 27 C 6.056009 12.026513 9.444922 8.641593 8.557883 28 C 6.763295 12.237570 9.302197 9.136043 9.069305 29 C 6.318055 11.304402 8.099769 8.410603 8.371850 30 C 5.010701 10.047192 6.895755 7.027420 7.004680 31 C 8.187276 13.547073 10.547637 10.560927 10.486740 32 H 8.290740 5.824323 5.461185 5.619865 6.149845 33 H 4.968127 6.044873 5.590824 2.743991 3.456376 34 H 4.759284 2.556914 4.535582 2.448180 1.986398 35 H 8.071399 2.588387 4.541819 6.110691 5.812612 36 H 3.758612 6.099845 2.202830 3.376432 3.656229 37 H 2.415372 9.182440 7.670408 5.199362 5.097713 38 H 4.385901 10.881913 8.811375 7.141102 7.051211 39 H 6.739886 12.880063 10.470029 9.421934 9.322075 40 H 7.154296 11.663690 8.234607 9.044723 9.018342 41 H 4.968748 9.381281 5.957853 6.603256 6.612042 42 H 4.910679 6.233725 2.330559 3.303484 4.068162 43 H 3.879323 6.730415 3.885635 2.530459 3.475011 6 7 8 9 10 6 N 0.000000 7 N 2.262972 0.000000 8 N 2.189740 1.352449 0.000000 9 N 8.006950 6.935377 6.024121 0.000000 10 N 15.553661 14.363551 13.520930 7.604115 0.000000 11 C 1.359350 1.320918 2.082263 8.013677 15.524131 12 C 1.321085 2.207832 1.346860 6.786602 14.300124 13 C 3.595895 2.433494 1.441913 4.661813 12.098502 14 C 4.352138 3.394808 2.483902 3.781511 11.377466 15 C 4.510428 3.316348 2.958697 4.655677 12.076888 16 C 4.500014 3.863924 3.574125 5.585410 12.926480 17 C 5.219459 4.490544 4.566230 6.622720 13.713255 18 C 5.917928 4.711064 5.054982 6.867612 13.696590 19 C 5.902902 4.252893 4.627324 6.162903 12.932700 20 C 5.222362 3.515263 3.598149 5.057544 12.138109 21 C 5.776029 4.608799 3.770091 2.379008 9.932261 22 C 6.737189 5.838224 4.840868 1.343020 8.902555 23 C 8.438512 7.955552 6.789485 2.305545 7.773661 24 C 8.857728 8.014021 6.986261 1.336954 6.857927 25 C 10.280520 9.324689 8.351095 2.437145 5.386981 26 C 11.265733 10.483252 9.429318 3.715971 4.831591 27 C 12.586661 11.708211 10.698865 4.858315 3.508433 28 C 13.003833 11.899967 11.006407 5.060154 2.592693 29 C 12.167664 10.899041 10.104604 4.217271 3.509793 30 C 10.798935 9.576631 8.753640 2.832426 4.831257 31 C 14.408213 13.252615 12.389233 6.458421 1.162802 32 H 2.152130 2.100069 3.124772 8.966359 16.445688 33 H 2.151510 3.234412 2.133842 6.571015 13.983586 34 H 4.316918 4.224062 3.700918 5.789671 13.149704 35 H 6.749581 5.608030 6.063689 7.796095 14.374465 36 H 6.286450 4.767153 4.184012 2.555178 9.731079 37 H 9.150096 8.849362 7.631505 3.342158 7.710634 38 H 11.104759 10.536978 9.398411 4.075247 5.629978 39 H 13.377406 12.608436 11.551307 5.821018 3.491394 40 H 12.672834 11.250639 10.561553 4.856027 3.492838 41 H 10.215635 8.838954 8.121743 2.472092 5.649432 42 H 4.206963 2.499779 2.052651 4.767154 11.973472 43 H 3.976546 3.231337 2.076944 4.540832 11.799346 11 12 13 14 15 11 C 0.000000 12 C 2.089484 0.000000 13 C 3.469018 2.518823 0.000000 14 C 4.329620 3.269882 1.550579 0.000000 15 C 4.199052 3.791151 2.563491 1.563616 0.000000 16 C 4.366054 3.996833 3.598287 2.565357 1.398683 17 C 4.874266 5.004999 4.740937 3.835444 2.397859 18 C 5.270170 5.757702 5.120501 4.364958 2.801360 19 C 5.106778 5.600956 4.452992 3.869893 2.435037 20 C 4.558214 4.674870 3.170996 2.590957 1.396236 21 C 5.681327 4.645236 2.491726 1.479216 2.432654 22 C 6.832221 5.510609 3.557794 2.568332 3.623372 23 C 8.805271 7.148885 5.607185 4.726135 5.850187 24 C 9.017072 7.587462 5.662030 4.790793 5.769862 25 C 10.382399 9.012575 6.982907 6.161924 7.047609 26 C 11.482026 9.971371 8.096937 7.293267 8.254754 27 C 12.750671 11.295801 9.334557 8.554759 9.452780 28 C 13.024384 11.743733 9.599013 8.841452 9.607938 29 C 12.072660 10.948858 8.686154 7.940789 8.599227 30 C 10.728876 9.579537 7.344801 6.566958 7.267676 31 C 14.398993 13.151858 10.972185 10.236620 10.962603 32 H 1.081841 3.133862 4.456850 5.287580 4.952679 33 H 3.149771 1.080258 2.848442 3.379536 4.186398 34 H 4.510647 3.770805 3.837240 2.794765 2.181126 35 H 6.058036 6.715232 6.195570 5.450558 3.887261 36 H 5.965191 5.257231 2.898118 2.195813 2.671838 37 H 9.625979 7.861044 6.516743 5.671624 6.813099 38 H 11.447907 9.800163 8.136951 7.337761 8.391341 39 H 13.612493 12.074573 10.211826 9.440217 10.382981 40 H 12.469913 11.495356 9.142978 8.437021 8.972728 41 H 10.033721 9.047175 6.717084 5.959932 6.534819 42 H 3.747181 3.333200 1.087769 2.178700 2.831221 43 H 4.105014 2.764278 1.092579 2.155126 3.495487 16 17 18 19 20 16 C 0.000000 17 C 1.387311 0.000000 18 C 2.434312 1.396184 0.000000 19 C 2.807781 2.398954 1.386044 0.000000 20 C 2.395266 2.721642 2.369583 1.370051 0.000000 21 C 3.550784 4.681709 4.983713 4.279491 3.002037 22 C 4.500353 5.669149 6.091091 5.497292 4.297999 23 C 6.444081 7.636476 8.237003 7.803668 6.666778 24 C 6.554639 7.638062 8.007553 7.405944 6.312182 25 C 7.862036 8.856590 9.107463 8.444522 7.429567 26 C 8.980306 10.011955 10.357134 9.764004 8.739283 27 C 10.207768 11.176619 11.431694 10.794075 9.826547 28 C 10.448872 11.316113 11.401060 10.669062 9.784701 29 C 9.511913 10.314320 10.284188 9.480659 8.639745 30 C 8.185578 9.044932 9.082050 8.297349 7.387548 31 C 11.809267 12.628712 12.653005 11.901016 11.069519 32 H 5.022236 5.272759 5.522771 5.429426 5.117535 33 H 4.326964 5.478300 6.377403 6.270904 5.259258 34 H 1.083540 2.131007 3.400443 3.889893 3.398210 35 H 3.398017 2.138060 1.090300 2.177906 3.377607 36 H 3.947284 4.857328 4.848482 3.905779 2.693495 37 H 7.302927 8.502066 9.181506 8.818664 7.695849 38 H 9.021714 10.122123 10.605031 10.101063 9.032440 39 H 11.086909 12.080363 12.396303 11.801515 10.822067 40 H 9.930229 10.634769 10.464708 9.596315 8.847992 41 H 7.523861 8.314070 8.236886 7.378304 6.509287 42 H 4.065596 5.019994 5.101904 4.185199 2.931152 43 H 4.462764 5.698408 6.162147 5.502227 4.184753 21 22 23 24 25 21 C 0.000000 22 C 1.380873 0.000000 23 C 3.788434 2.423292 0.000000 24 C 3.526781 2.224061 1.406949 0.000000 25 C 4.806906 3.606967 2.557048 1.471208 0.000000 26 C 6.023567 4.730398 3.020999 2.508130 1.401751 27 C 7.223264 5.988790 4.406269 3.777363 2.421677 28 C 7.419104 6.334502 5.220129 4.265274 2.794289 29 C 6.476480 5.553022 4.974388 3.757413 2.422250 30 C 5.109861 4.168746 3.799363 2.478706 1.402568 31 C 8.799480 7.748806 6.624622 5.695140 4.224179 32 H 6.611458 7.814954 9.846258 10.013386 11.359771 33 H 4.653553 5.270034 6.593375 7.205644 8.649750 34 H 3.879425 4.604119 6.250733 6.591461 7.961914 35 H 6.020930 7.087682 9.182842 8.921149 9.960655 36 H 1.085214 2.089080 4.457524 3.867447 4.927785 37 H 4.835051 3.486479 1.081772 2.241371 2.944496 38 H 6.206208 4.845327 2.715108 2.748205 2.168195 39 H 8.157441 6.876709 5.059082 4.653413 3.405102 40 H 6.958745 6.195607 5.920088 4.625395 3.406354 41 H 4.482292 3.782374 4.074986 2.669650 2.150410 42 H 2.694233 3.883504 6.081252 5.893455 7.089404 43 H 2.763737 3.469693 5.184743 5.363586 6.678252 26 27 28 29 30 26 C 0.000000 27 C 1.386201 0.000000 28 C 2.410764 1.401628 0.000000 29 C 2.793358 2.430491 1.402518 0.000000 30 C 2.418936 2.792046 2.409863 1.385067 0.000000 31 C 3.717232 2.450792 1.429891 2.452338 3.716891 32 H 12.490982 13.743655 13.969363 12.974005 11.644020 33 H 9.494064 10.846145 11.410030 10.725805 9.358060 34 H 8.964524 10.246782 10.628303 9.805255 8.459711 35 H 11.206632 12.235990 12.152598 11.018892 9.870861 36 H 6.254657 7.328149 7.318169 6.226917 4.926749 37 H 2.886837 4.220500 5.269843 5.310216 4.321374 38 H 1.084409 2.129128 3.385647 3.877636 3.409984 39 H 2.147531 1.084329 2.159174 3.412671 3.876364 40 H 3.877858 3.412483 2.159781 1.084513 2.147605 41 H 3.398171 3.876078 3.395993 2.145451 1.084088 42 H 8.289901 9.441668 9.555035 8.539426 7.251923 43 H 7.682916 8.934409 9.296721 8.491798 7.166966 31 32 33 34 35 31 C 0.000000 32 H 15.330371 0.000000 33 H 12.828407 4.165869 0.000000 34 H 12.015187 5.238940 3.877314 0.000000 35 H 13.361608 6.162814 7.358503 4.263273 0.000000 36 H 8.636112 6.801305 5.434689 4.512931 5.833455 37 H 6.601574 10.682387 7.199248 7.000248 10.112252 38 H 4.578002 12.486294 9.219283 8.876619 11.482655 39 H 2.673936 14.624540 11.558761 11.057355 13.201984 40 H 2.675593 13.321476 11.359120 10.323951 11.141518 41 H 4.594856 10.903102 8.937894 7.912735 9.011832 42 H 10.878949 4.590061 3.830751 4.538586 6.139949 43 H 10.671626 5.132859 2.757523 4.521433 7.244894 36 37 38 39 40 36 H 0.000000 37 H 5.536162 0.000000 38 H 6.609628 2.214194 0.000000 39 H 8.328637 4.661143 2.450410 0.000000 40 H 6.551507 6.335637 4.962099 4.307654 0.000000 41 H 4.119507 4.806838 4.304544 4.960405 2.477769 42 H 2.673887 7.054303 8.460484 10.372541 8.880253 43 H 3.311854 6.012138 7.642268 9.753650 9.027039 41 42 43 41 H 0.000000 42 H 6.517518 0.000000 43 H 6.661146 1.782110 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149340 0.0583588 0.0551901 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6196745519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.003168 -0.001747 0.000973 Rot= 1.000000 0.000030 -0.000009 -0.000117 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2844 1371. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801581 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 0.000009465 -0.000009784 0.000013847 2 9 0.000001569 0.000001476 0.000000506 3 9 0.000009313 0.000002159 0.000010953 4 8 -0.000008131 -0.000016968 -0.000010143 5 1 0.000001703 0.000001432 0.000001363 6 7 0.000020799 -0.000002114 0.000004988 7 7 0.000008786 -0.000007974 -0.000007165 8 7 -0.000000916 -0.000004719 0.000006829 9 7 0.000007635 -0.000004339 -0.000011017 10 7 0.000002134 0.000001361 0.000003487 11 6 -0.000021392 0.000014424 -0.000010522 12 6 -0.000016108 -0.000001733 -0.000005126 13 6 -0.000004104 -0.000008869 0.000006762 14 6 -0.000000971 0.000035059 -0.000007816 15 6 0.000011560 -0.000025947 0.000014238 16 6 -0.000001123 0.000010019 -0.000005956 17 6 -0.000007049 -0.000002206 -0.000004969 18 6 -0.000000068 0.000000793 0.000004559 19 6 0.000007073 0.000004984 0.000010099 20 6 -0.000013708 0.000001849 -0.000024472 21 6 -0.000005833 -0.000007057 -0.000000073 22 6 -0.000007924 0.000018581 0.000007585 23 6 -0.000009778 0.000003327 -0.000014160 24 6 0.000004964 -0.000003187 0.000013399 25 6 0.000000564 0.000001789 0.000000768 26 6 0.000003580 -0.000003175 -0.000007393 27 6 -0.000000334 0.000003897 0.000007261 28 6 0.000002218 -0.000002540 -0.000000336 29 6 0.000001297 0.000004358 0.000001446 30 6 0.000002251 -0.000003448 -0.000001739 31 6 0.000003509 -0.000002019 -0.000002612 32 1 -0.000000314 -0.000001562 -0.000001848 33 1 -0.000003176 0.000001732 0.000002271 34 1 -0.000000596 0.000000398 0.000007665 35 1 -0.000002662 -0.000001378 -0.000000580 36 1 -0.000001318 0.000001465 -0.000002148 37 1 0.000000301 -0.000001005 -0.000000263 38 1 -0.000000618 0.000000807 0.000000479 39 1 0.000001507 0.000000192 -0.000000835 40 1 0.000002290 -0.000001014 0.000000073 41 1 0.000001423 0.000000386 0.000000176 42 1 0.000002388 -0.000000456 -0.000000218 43 1 -0.000000207 0.000001006 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035059 RMS 0.000007939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018620 RMS 0.000003801 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.72D-08 DEPred=-2.23D-08 R= 7.73D-01 Trust test= 7.73D-01 RLast= 7.73D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00022 0.00289 0.00564 0.00933 0.01176 Eigenvalues --- 0.01222 0.01486 0.01561 0.01704 0.01785 Eigenvalues --- 0.01806 0.01857 0.02005 0.02054 0.02064 Eigenvalues --- 0.02070 0.02127 0.02132 0.02169 0.02171 Eigenvalues --- 0.02175 0.02197 0.02199 0.02206 0.02259 Eigenvalues --- 0.02290 0.02340 0.02369 0.02438 0.02490 Eigenvalues --- 0.02512 0.02656 0.03534 0.04141 0.04595 Eigenvalues --- 0.05513 0.06566 0.06650 0.06998 0.07461 Eigenvalues --- 0.07922 0.08469 0.09426 0.11949 0.12968 Eigenvalues --- 0.15546 0.15840 0.15967 0.15998 0.16003 Eigenvalues --- 0.16004 0.16005 0.16014 0.16073 0.16113 Eigenvalues --- 0.16432 0.17672 0.19799 0.22041 0.22267 Eigenvalues --- 0.22826 0.23003 0.23605 0.23712 0.23798 Eigenvalues --- 0.23904 0.23969 0.24229 0.24909 0.24928 Eigenvalues --- 0.25039 0.25094 0.25515 0.25835 0.26248 Eigenvalues --- 0.27426 0.28112 0.31538 0.32986 0.34355 Eigenvalues --- 0.34697 0.34824 0.34968 0.35219 0.35318 Eigenvalues --- 0.35362 0.35434 0.35447 0.35531 0.35712 Eigenvalues --- 0.35805 0.35913 0.36434 0.37321 0.38752 Eigenvalues --- 0.39768 0.41043 0.41584 0.41689 0.42362 Eigenvalues --- 0.43565 0.44264 0.45050 0.45493 0.46012 Eigenvalues --- 0.46434 0.46674 0.46711 0.46996 0.48402 Eigenvalues --- 0.48895 0.50078 0.51521 0.52003 0.52240 Eigenvalues --- 0.53777 0.54197 0.54852 0.55579 0.56955 Eigenvalues --- 0.60249 0.66295 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.96313657D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65467 0.71356 -0.36822 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021248 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34931 0.00001 -0.00001 0.00004 0.00003 3.34934 R2 3.17970 -0.00001 0.00001 -0.00002 -0.00001 3.17969 R3 2.54919 -0.00000 -0.00000 -0.00000 -0.00001 2.54919 R4 2.59913 0.00001 -0.00001 0.00005 0.00004 2.59917 R5 1.82754 -0.00000 0.00000 -0.00001 -0.00001 1.82753 R6 2.66074 0.00002 -0.00001 0.00004 0.00002 2.66076 R7 2.56880 0.00001 -0.00000 0.00001 0.00001 2.56881 R8 2.49649 0.00001 -0.00000 -0.00000 -0.00000 2.49648 R9 2.55576 0.00001 -0.00000 0.00001 0.00001 2.55576 R10 2.49617 -0.00000 0.00000 -0.00001 -0.00001 2.49617 R11 2.54520 -0.00000 0.00000 -0.00000 0.00000 2.54520 R12 2.72482 0.00000 -0.00000 0.00000 -0.00000 2.72482 R13 2.53794 -0.00001 0.00000 -0.00002 -0.00002 2.53792 R14 2.52648 0.00000 0.00000 0.00000 0.00000 2.52648 R15 2.19738 0.00000 -0.00000 0.00000 0.00000 2.19738 R16 2.04438 0.00000 -0.00000 0.00000 -0.00000 2.04438 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.93017 -0.00000 -0.00000 -0.00002 -0.00002 2.93015 R19 2.05559 0.00000 -0.00000 -0.00000 -0.00000 2.05558 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95481 -0.00002 0.00003 -0.00006 -0.00003 2.95477 R22 2.79531 0.00000 -0.00000 0.00002 0.00001 2.79533 R23 2.64313 -0.00000 0.00000 -0.00001 -0.00001 2.64312 R24 2.63850 0.00000 -0.00000 0.00001 0.00000 2.63851 R25 2.62164 0.00000 -0.00000 -0.00000 -0.00000 2.62164 R26 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 0.00000 0.00000 0.00001 0.00001 2.63842 R28 2.61924 0.00001 -0.00001 0.00002 0.00001 2.61925 R29 2.06037 0.00000 -0.00000 0.00000 0.00000 2.06037 R30 2.58902 -0.00001 0.00000 -0.00002 -0.00001 2.58901 R31 2.60947 0.00000 0.00001 -0.00001 -0.00000 2.60947 R32 2.05076 0.00000 -0.00000 0.00000 0.00000 2.05076 R33 2.65875 -0.00000 -0.00001 0.00000 -0.00000 2.65875 R34 2.04425 0.00000 -0.00000 -0.00000 -0.00000 2.04425 R35 2.78018 -0.00000 0.00000 -0.00000 0.00000 2.78018 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.61954 0.00000 -0.00000 0.00001 0.00000 2.61954 R39 2.04924 -0.00000 -0.00000 -0.00000 -0.00001 2.04923 R40 2.64869 -0.00000 0.00000 -0.00000 0.00000 2.64869 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R42 2.65037 0.00000 -0.00000 0.00001 0.00000 2.65038 R43 2.70210 -0.00000 -0.00000 -0.00001 -0.00001 2.70209 R44 2.61740 0.00000 -0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55399 0.00000 0.00000 -0.00000 -0.00000 1.55399 A2 1.90772 -0.00000 0.00001 -0.00000 0.00000 1.90773 A3 1.78767 0.00000 -0.00001 0.00001 0.00001 1.78768 A4 1.78568 0.00001 -0.00001 0.00002 0.00001 1.78569 A5 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A6 2.11331 0.00000 -0.00000 -0.00000 -0.00001 2.11331 A7 2.25379 0.00000 0.00000 0.00001 0.00001 2.25380 A8 1.95779 0.00000 -0.00000 0.00001 0.00001 1.95780 A9 2.01041 -0.00001 0.00001 -0.00002 -0.00001 2.01040 A10 2.15145 0.00000 -0.00000 0.00001 0.00000 2.15145 A11 2.12130 0.00001 -0.00001 0.00002 0.00001 2.12131 A12 1.92541 0.00000 0.00000 -0.00000 0.00000 1.92541 A13 2.21616 0.00000 -0.00001 0.00002 0.00002 2.21617 A14 2.14162 -0.00000 0.00001 -0.00002 -0.00002 2.14160 A15 1.95749 -0.00000 -0.00000 -0.00000 -0.00001 1.95748 A16 1.87881 -0.00000 0.00000 -0.00001 -0.00001 1.87880 A17 1.90747 0.00000 -0.00000 0.00002 0.00002 1.90749 A18 1.92158 0.00000 -0.00001 0.00001 0.00000 1.92158 A19 1.88481 0.00000 0.00000 -0.00000 -0.00000 1.88480 A20 1.91359 -0.00000 0.00001 -0.00001 -0.00001 1.91359 A21 1.83576 -0.00000 0.00001 -0.00003 -0.00002 1.83574 A22 1.95619 -0.00000 -0.00001 0.00000 -0.00001 1.95618 A23 1.95674 0.00000 0.00002 0.00000 0.00002 1.95675 A24 1.93391 0.00000 -0.00001 0.00003 0.00002 1.93393 A25 1.93088 -0.00000 0.00001 0.00001 0.00002 1.93090 A26 1.85225 0.00000 -0.00003 -0.00001 -0.00004 1.85221 A27 2.09251 0.00001 -0.00002 0.00004 0.00002 2.09253 A28 2.13062 -0.00000 0.00000 -0.00002 -0.00001 2.13061 A29 2.05887 -0.00000 0.00001 -0.00002 -0.00001 2.05886 A30 2.07321 0.00000 -0.00000 0.00000 0.00000 2.07321 A31 2.13738 -0.00001 0.00001 -0.00004 -0.00003 2.13735 A32 2.07123 0.00000 -0.00000 0.00004 0.00004 2.07127 A33 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 A34 2.08969 0.00000 -0.00000 0.00000 0.00000 2.08969 A35 2.12902 -0.00000 0.00000 -0.00001 -0.00001 2.12901 A36 2.07935 0.00000 -0.00001 0.00003 0.00002 2.07937 A37 2.06094 -0.00000 0.00001 -0.00004 -0.00003 2.06091 A38 2.14175 0.00000 -0.00000 0.00001 0.00001 2.14175 A39 2.06958 -0.00001 0.00002 -0.00006 -0.00004 2.06955 A40 2.04535 -0.00001 0.00002 -0.00005 -0.00003 2.04531 A41 2.08450 0.00000 0.00000 -0.00001 -0.00000 2.08449 A42 2.15275 0.00001 -0.00002 0.00005 0.00003 2.15278 A43 2.22978 0.00001 0.00000 0.00002 0.00002 2.22980 A44 2.04143 -0.00001 0.00000 -0.00004 -0.00003 2.04140 A45 2.01197 -0.00000 -0.00001 0.00002 0.00001 2.01198 A46 1.96706 -0.00000 0.00000 -0.00001 -0.00001 1.96705 A47 2.19072 0.00000 0.00001 -0.00001 -0.00001 2.19071 A48 2.12411 -0.00000 -0.00001 0.00002 0.00001 2.12412 A49 1.95085 0.00000 -0.00000 0.00001 0.00001 1.95086 A50 2.09832 -0.00000 -0.00000 -0.00001 -0.00001 2.09831 A51 2.23400 -0.00000 0.00001 -0.00001 0.00000 2.23400 A52 1.99504 -0.00000 0.00000 -0.00001 -0.00001 1.99504 A53 2.10052 -0.00000 -0.00001 0.00001 -0.00000 2.10052 A54 2.18758 0.00000 0.00000 0.00000 0.00001 2.18759 A55 2.12236 -0.00000 0.00001 0.00000 0.00001 2.12237 A56 2.08014 -0.00000 -0.00000 -0.00001 -0.00001 2.08014 A57 2.08068 0.00000 -0.00000 0.00001 0.00000 2.08068 A58 2.10481 -0.00000 0.00000 -0.00001 -0.00000 2.10481 A59 2.10971 0.00000 0.00000 0.00001 0.00001 2.10972 A60 2.06865 0.00000 -0.00000 -0.00000 -0.00001 2.06864 A61 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 0.00000 -0.00000 0.00000 0.00000 2.09511 A64 2.09729 0.00000 -0.00000 0.00001 0.00000 2.09730 A65 2.09240 -0.00000 0.00000 -0.00001 -0.00001 2.09239 A66 2.09349 0.00000 0.00000 0.00000 0.00000 2.09350 A67 2.08828 -0.00000 0.00000 -0.00001 -0.00000 2.08828 A68 2.09454 0.00000 -0.00000 0.00001 0.00000 2.09454 A69 2.10036 0.00000 -0.00000 0.00000 0.00000 2.10037 A70 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A71 2.07977 -0.00000 -0.00000 -0.00000 -0.00000 2.07976 A72 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A73 3.14198 0.00000 -0.00000 0.00000 0.00000 3.14198 A74 3.14130 0.00000 0.00000 -0.00001 -0.00000 3.14130 D1 -0.00698 0.00001 0.00011 0.00003 0.00015 -0.00683 D2 3.08032 0.00000 0.00008 -0.00002 0.00006 3.08038 D3 0.00201 -0.00001 -0.00011 -0.00003 -0.00014 0.00187 D4 3.13676 -0.00000 -0.00002 0.00002 0.00000 3.13677 D5 -2.88392 -0.00000 0.00005 -0.00023 -0.00017 -2.88409 D6 -0.78115 -0.00000 0.00005 -0.00021 -0.00016 -0.78131 D7 1.29987 -0.00000 0.00002 -0.00022 -0.00020 1.29966 D8 0.00190 0.00001 0.00011 0.00005 0.00016 0.00207 D9 3.13599 0.00000 0.00001 0.00001 0.00002 3.13600 D10 -0.00426 -0.00001 -0.00009 -0.00005 -0.00014 -0.00440 D11 3.13920 -0.00000 -0.00002 -0.00002 -0.00004 3.13916 D12 -0.00381 0.00000 0.00002 0.00001 0.00003 -0.00378 D13 -3.11444 0.00000 0.00002 -0.00003 -0.00001 -3.11445 D14 0.00116 -0.00001 -0.00008 -0.00004 -0.00012 0.00104 D15 -3.13306 0.00000 0.00002 0.00001 0.00003 -3.13303 D16 0.00535 0.00001 0.00005 0.00002 0.00007 0.00543 D17 -3.13801 -0.00000 -0.00001 -0.00000 -0.00002 -3.13802 D18 3.11277 0.00001 0.00004 0.00007 0.00011 3.11288 D19 -0.03059 -0.00000 -0.00002 0.00004 0.00002 -0.03058 D20 1.78143 -0.00000 0.00001 -0.00002 -0.00002 1.78141 D21 -0.33493 -0.00000 0.00001 -0.00002 -0.00001 -0.33494 D22 -2.41215 0.00000 0.00001 -0.00001 -0.00001 -2.41216 D23 -1.32260 -0.00000 0.00002 -0.00007 -0.00005 -1.32266 D24 2.84422 -0.00000 0.00002 -0.00007 -0.00004 2.84418 D25 0.76701 0.00000 0.00002 -0.00006 -0.00004 0.76696 D26 0.01018 -0.00000 -0.00009 -0.00003 -0.00011 0.01007 D27 -3.07947 -0.00000 -0.00005 0.00002 -0.00003 -3.07950 D28 -0.00877 -0.00000 0.00000 -0.00000 -0.00000 -0.00877 D29 -3.14098 0.00000 0.00002 0.00001 0.00003 -3.14095 D30 1.14126 0.00000 0.00005 0.00008 0.00013 1.14139 D31 -0.97614 0.00000 0.00006 0.00008 0.00014 -0.97601 D32 -3.02554 0.00000 0.00008 0.00007 0.00016 -3.02538 D33 -3.05035 -0.00000 0.00005 0.00007 0.00011 -3.05023 D34 1.11544 0.00000 0.00005 0.00007 0.00012 1.11556 D35 -0.93395 0.00000 0.00008 0.00006 0.00014 -0.93381 D36 -0.96154 -0.00000 0.00005 0.00005 0.00011 -0.96143 D37 -3.07894 0.00000 0.00006 0.00006 0.00011 -3.07882 D38 1.15485 0.00000 0.00009 0.00005 0.00013 1.15499 D39 -0.04188 0.00000 0.00002 0.00007 0.00009 -0.04179 D40 -3.12989 0.00000 0.00002 0.00008 0.00010 -3.12979 D41 2.00293 0.00000 0.00003 0.00005 0.00008 2.00301 D42 -1.08509 0.00000 0.00003 0.00006 0.00009 -1.08500 D43 -2.18330 -0.00000 0.00003 0.00007 0.00010 -2.18320 D44 1.01187 -0.00000 0.00003 0.00008 0.00011 1.01198 D45 0.11209 0.00001 -0.00003 0.00022 0.00018 0.11228 D46 -3.02614 0.00000 -0.00001 0.00017 0.00016 -3.02598 D47 -1.93109 0.00000 -0.00007 0.00024 0.00018 -1.93091 D48 1.21386 0.00000 -0.00005 0.00020 0.00015 1.21402 D49 2.25317 0.00000 -0.00005 0.00021 0.00016 2.25333 D50 -0.88507 0.00000 -0.00003 0.00017 0.00014 -0.88493 D51 -3.11163 -0.00000 0.00000 0.00002 0.00002 -3.11161 D52 -0.02684 0.00000 -0.00002 0.00008 0.00006 -0.02678 D53 -0.02144 -0.00000 0.00000 0.00001 0.00001 -0.02143 D54 3.06335 0.00000 -0.00002 0.00007 0.00005 3.06340 D55 0.05215 -0.00000 -0.00004 -0.00000 -0.00004 0.05211 D56 -3.12679 0.00000 0.00001 -0.00003 -0.00003 -3.12682 D57 -3.03685 -0.00000 -0.00004 0.00000 -0.00004 -3.03689 D58 0.06739 0.00000 0.00001 -0.00003 -0.00002 0.06737 D59 3.13889 -0.00000 0.00001 -0.00001 -0.00000 3.13888 D60 -0.05138 -0.00000 -0.00001 0.00001 -0.00001 -0.05138 D61 0.05191 -0.00000 0.00003 -0.00006 -0.00003 0.05188 D62 -3.13835 -0.00000 0.00001 -0.00005 -0.00004 -3.13839 D63 -3.10970 0.00000 -0.00001 0.00001 0.00000 -3.10969 D64 0.08193 0.00000 -0.00001 0.00000 -0.00001 0.08192 D65 0.08128 0.00000 0.00001 -0.00000 0.00001 0.08129 D66 -3.01028 0.00000 0.00001 -0.00001 -0.00000 -3.01028 D67 -0.03586 -0.00000 0.00000 -0.00001 -0.00001 -0.03587 D68 3.05327 0.00000 -0.00000 -0.00000 -0.00000 3.05327 D69 3.06522 0.00000 0.00004 -0.00000 0.00004 3.06526 D70 -0.03823 -0.00000 -0.00001 0.00003 0.00002 -0.03821 D71 0.07717 0.00000 0.00010 0.00001 0.00011 0.07728 D72 -3.12330 -0.00000 0.00006 -0.00005 0.00001 -3.12329 D73 -3.06773 0.00000 0.00008 0.00005 0.00013 -3.06760 D74 0.01499 -0.00000 0.00004 -0.00001 0.00003 0.01502 D75 0.00335 0.00001 0.00009 0.00003 0.00012 0.00347 D76 3.13502 0.00000 0.00006 0.00002 0.00008 3.13510 D77 -3.13074 -0.00000 -0.00001 -0.00003 -0.00005 -3.13078 D78 0.00092 -0.00000 -0.00004 -0.00005 -0.00008 0.00084 D79 -3.08282 -0.00000 -0.00031 -0.00001 -0.00032 -3.08314 D80 0.05905 -0.00000 -0.00030 -0.00002 -0.00031 0.05873 D81 0.06926 0.00000 -0.00029 0.00000 -0.00028 0.06897 D82 -3.07206 0.00000 -0.00027 -0.00000 -0.00027 -3.07234 D83 -3.13885 -0.00000 0.00001 -0.00002 -0.00001 -3.13886 D84 0.00776 -0.00000 -0.00001 -0.00003 -0.00004 0.00772 D85 0.00247 -0.00000 -0.00001 -0.00001 -0.00002 0.00245 D86 -3.13411 -0.00000 -0.00003 -0.00002 -0.00005 -3.13416 D87 3.13908 0.00000 -0.00001 0.00002 0.00001 3.13909 D88 -0.00121 0.00000 -0.00001 0.00001 0.00000 -0.00120 D89 -0.00224 0.00000 0.00001 0.00001 0.00002 -0.00223 D90 3.14065 0.00000 0.00000 0.00001 0.00001 3.14067 D91 -0.00082 0.00000 0.00000 0.00000 0.00001 -0.00082 D92 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13587 0.00000 0.00002 0.00001 0.00003 3.13590 D94 -0.00418 0.00000 0.00002 0.00001 0.00003 -0.00416 D95 -0.00107 0.00000 -0.00000 0.00001 0.00001 -0.00106 D96 3.14094 0.00000 -0.00001 0.00001 0.00001 3.14095 D97 3.13898 0.00000 0.00001 0.00001 0.00002 3.13900 D98 -0.00219 0.00000 0.00000 0.00001 0.00002 -0.00217 D99 0.00129 -0.00000 -0.00000 -0.00001 -0.00001 0.00128 D100 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D101 -3.14072 -0.00000 0.00001 -0.00002 -0.00001 -3.14073 D102 0.00017 -0.00000 0.00001 -0.00001 -0.00001 0.00017 D103 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14065 0.00000 -0.00000 0.00001 0.00000 3.14066 D105 -3.14051 0.00000 -0.00001 0.00000 -0.00001 -3.14052 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000906 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-1.320934D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189792 5.354878 7.721936 2 9 0 -0.343656 7.430678 1.433124 3 9 0 2.933598 10.160863 4.812350 4 8 0 2.703437 5.928885 5.037146 5 1 0 1.757237 5.737471 4.979461 6 7 0 5.193661 6.071164 1.653213 7 7 0 4.919486 8.138529 2.531757 8 7 0 4.745750 7.190892 3.480929 9 7 0 1.869979 7.727508 8.747055 10 7 0 -0.082950 9.143803 15.958336 11 6 0 5.185852 7.416440 1.458233 12 6 0 4.908684 5.968631 2.939111 13 6 0 4.397249 7.547479 4.833891 14 6 0 2.891931 7.321201 5.128982 15 6 0 2.002208 8.103377 4.108473 16 6 0 1.187924 7.402344 3.213040 17 6 0 0.435282 8.118270 2.293472 18 6 0 0.421173 9.514282 2.276193 19 6 0 1.254586 10.208385 3.139198 20 6 0 2.034525 9.495874 4.011575 21 6 0 2.538740 7.843894 6.466947 22 6 0 2.189881 7.122469 7.591515 23 6 0 1.766470 5.502912 9.343691 24 6 0 1.638388 6.850045 9.728826 25 6 0 1.271889 7.319343 11.074150 26 6 0 1.090941 6.426580 12.139577 27 6 0 0.742478 6.891400 13.398178 28 6 0 0.570443 8.266563 13.607683 29 6 0 0.751212 9.168782 12.549201 30 6 0 1.099092 8.693497 11.295610 31 6 0 0.210239 8.750147 14.904208 32 1 0 5.388318 7.878593 0.501258 33 1 0 4.812564 5.058344 3.512778 34 1 0 1.161611 6.319755 3.176116 35 1 0 -0.285437 10.012219 1.611728 36 1 0 2.548360 8.921789 6.592405 37 1 0 1.621104 4.619813 9.951337 38 1 0 1.224352 5.359466 12.000272 39 1 0 0.604563 6.195882 14.218543 40 1 0 0.617977 10.232340 12.714303 41 1 0 1.240094 9.383258 10.471234 42 1 0 4.652380 8.595466 4.974847 43 1 0 4.973592 6.932486 5.529116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090590 0.000000 3 F 5.667136 5.441826 0.000000 4 O 2.793101 4.952689 4.244189 0.000000 5 H 2.802615 4.456143 4.580191 0.967089 0.000000 6 N 6.809236 5.706015 5.640361 4.203862 4.794193 7 N 6.491371 5.422980 3.637952 4.008787 4.664350 8 N 5.281099 5.491180 3.725225 2.861033 3.645441 9 N 2.604328 7.647344 4.747041 4.206320 4.262361 10 N 9.346636 14.628211 11.591677 11.720582 11.641524 11 C 7.242955 5.529584 4.884118 4.602589 5.193592 12 C 5.535746 5.656205 4.998479 3.044083 3.761394 13 C 4.245135 5.835669 2.995416 2.351629 3.204214 14 C 3.329090 4.913285 2.857564 1.408016 1.953993 15 C 4.543847 3.621201 2.365624 2.466287 2.533011 16 C 5.052326 2.348328 3.635189 2.791992 2.493223 17 C 6.338996 1.348972 4.093717 4.179197 3.824959 18 C 7.077059 2.374265 3.628007 5.068201 4.832911 19 C 6.740373 3.630527 2.370818 4.900561 4.860895 20 C 5.562260 4.070527 1.375421 3.771292 3.890923 21 C 2.809264 5.815352 2.874361 2.395561 2.694509 22 C 1.772396 6.666302 4.184341 2.865866 2.988014 23 C 1.682618 8.411063 6.602404 4.427831 4.370538 24 C 2.562651 8.548936 6.067192 4.898442 4.879386 25 C 3.992369 9.776081 7.074295 6.358311 6.315308 26 C 4.676705 10.848706 8.427841 7.300162 7.223993 27 C 6.056017 12.026347 9.444937 8.641681 8.557808 28 C 6.763299 12.237409 9.302191 9.136111 9.069234 29 C 6.318058 11.304287 8.099747 8.410653 8.371794 30 C 5.010703 10.047132 6.895740 7.027473 7.004639 31 C 8.187277 13.546878 10.547625 10.560988 10.486659 32 H 8.290832 5.824477 5.460762 5.619985 6.150078 33 H 4.968287 6.044794 5.590626 2.744076 3.456501 34 H 4.759477 2.556951 4.535561 2.448150 1.986424 35 H 8.071693 2.588367 4.541835 6.110685 5.812712 36 H 3.758625 6.099618 2.202795 3.376441 3.656138 37 H 2.415358 9.182657 7.670401 5.199460 5.097768 38 H 4.385915 10.881782 8.811422 7.141222 7.051144 39 H 6.739892 12.879860 10.470050 9.422028 9.321986 40 H 7.154297 11.663577 8.234565 9.044756 9.018289 41 H 4.968743 9.381272 5.957818 6.603286 6.612017 42 H 4.910422 6.233852 2.330468 3.303470 4.068171 43 H 3.879027 6.730414 3.885581 2.530386 3.474927 6 7 8 9 10 6 N 0.000000 7 N 2.262965 0.000000 8 N 2.189740 1.352453 0.000000 9 N 8.007055 6.935298 6.024126 0.000000 10 N 15.553787 14.363425 13.520943 7.604104 0.000000 11 C 1.359355 1.320915 2.082274 8.013657 15.524080 12 C 1.321082 2.207829 1.346861 6.786721 14.300292 13 C 3.595899 2.433494 1.441913 4.661798 12.098501 14 C 4.352186 3.394788 2.483889 3.781524 11.377465 15 C 4.510384 3.316290 2.958625 4.655663 12.076822 16 C 4.500115 3.864023 3.574157 5.585360 12.926344 17 C 5.219459 4.490577 4.566204 6.622672 13.713089 18 C 5.917754 4.710926 5.054848 6.867580 13.696439 19 C 5.902632 4.252621 4.627123 6.162914 12.932619 20 C 5.222130 3.515003 3.597952 5.057565 12.138071 21 C 5.776089 4.608739 3.770093 2.379008 9.932246 22 C 6.737312 5.838174 4.840874 1.343012 8.902542 23 C 8.438720 7.955528 6.789503 2.305540 7.773672 24 C 8.857886 8.013963 6.986279 1.336956 6.857924 25 C 10.280676 9.324618 8.351120 2.437146 5.386977 26 C 11.265987 10.483260 9.429421 3.715982 4.831588 27 C 12.586898 11.708195 10.698958 4.858321 3.508427 28 C 13.003971 11.899862 11.006426 5.060147 2.592690 29 C 12.167709 10.898858 10.104550 4.217253 3.509794 30 C 10.798978 9.576456 8.753580 2.832408 4.831254 31 C 14.408341 13.252495 12.389246 6.458410 1.162803 32 H 2.152137 2.100071 3.124783 8.966309 16.445571 33 H 2.151515 3.234405 2.133832 6.571217 13.983882 34 H 4.317228 4.224306 3.701060 5.789553 13.149500 35 H 6.749382 5.607886 6.063550 7.796064 14.374294 36 H 6.286437 4.767032 4.183994 2.555196 9.731072 37 H 9.150324 8.849342 7.631516 3.342155 7.710663 38 H 11.105113 10.537076 9.398594 4.075277 5.629966 39 H 13.377701 12.608466 11.551443 5.821026 3.491388 40 H 12.672804 11.250390 10.561444 4.856001 3.492845 41 H 10.215584 8.838698 8.121604 2.472055 5.649431 42 H 4.206940 2.499766 2.052642 4.767038 11.973348 43 H 3.976547 3.231350 2.076958 4.540881 11.799457 11 12 13 14 15 11 C 0.000000 12 C 2.089492 0.000000 13 C 3.469025 2.518832 0.000000 14 C 4.329613 3.269904 1.550569 0.000000 15 C 4.198958 3.791062 2.563489 1.563599 0.000000 16 C 4.366117 3.996827 3.598331 2.565356 1.398680 17 C 4.874229 5.004910 4.740962 3.835435 2.397855 18 C 5.269930 5.757504 5.120479 4.364934 2.801352 19 C 5.106413 5.600712 4.452947 3.869879 2.435055 20 C 4.557901 4.674655 3.170948 2.590935 1.396238 21 C 5.681297 4.645306 2.491744 1.479223 2.432611 22 C 6.832234 5.510725 3.557752 2.568353 3.623394 23 C 8.805351 7.149059 5.607098 4.726162 5.850256 24 C 9.017096 7.587619 5.661989 4.790817 5.769885 25 C 10.382408 9.012744 6.982891 6.161945 7.047604 26 C 11.482127 9.971632 8.096983 7.293309 8.254737 27 C 12.750746 11.296054 9.334603 8.554793 9.452747 28 C 13.024357 11.743903 9.599009 8.841459 9.607891 29 C 12.072544 10.948943 8.686094 7.940774 8.599184 30 C 10.728768 9.579611 7.344727 6.566945 7.267654 31 C 14.398950 13.152024 10.972181 10.236621 10.962543 32 H 1.081840 3.133869 4.456856 5.287576 4.952602 33 H 3.149781 1.080257 2.848441 3.379567 4.186309 34 H 4.510916 3.770944 3.837301 2.794743 2.181101 35 H 6.057774 6.715016 6.195549 5.450533 3.887253 36 H 5.965078 5.257264 2.898187 2.195798 2.671703 37 H 9.626078 7.861221 6.516630 5.671649 6.813187 38 H 11.448110 9.800511 8.137057 7.337837 8.391340 39 H 13.612623 12.074878 10.211904 9.440261 10.382941 40 H 12.469719 11.495379 9.142881 8.436983 8.972674 41 H 10.033523 9.047160 6.716945 5.959891 6.534802 42 H 3.747169 3.333193 1.087767 2.178690 2.831284 43 H 4.105040 2.764300 1.092577 2.155115 3.495473 16 17 18 19 20 16 C 0.000000 17 C 1.387310 0.000000 18 C 2.434311 1.396190 0.000000 19 C 2.807804 2.398977 1.386050 0.000000 20 C 2.395257 2.721626 2.369555 1.370043 0.000000 21 C 3.550715 4.681636 4.983643 4.279460 3.002019 22 C 4.500366 5.669172 6.091120 5.497343 4.298041 23 C 6.444178 7.636606 8.237137 7.803796 6.666862 24 C 6.554648 7.638086 8.007590 7.406007 6.312234 25 C 7.861996 8.856552 9.107443 8.444544 7.429594 26 C 8.980232 10.011868 10.357067 9.763997 8.739298 27 C 10.207669 11.176497 11.431591 10.794040 9.826545 28 C 10.448768 11.315991 11.400954 10.669016 9.784684 29 C 9.511830 10.314232 10.284113 9.480628 8.639731 30 C 8.185529 9.044889 9.082022 8.297356 7.387558 31 C 11.809142 12.628562 12.652871 11.900948 11.069489 32 H 5.022339 5.272764 5.522535 5.429033 5.117211 33 H 4.326915 5.478180 6.377212 6.270701 5.259084 34 H 1.083538 2.131027 3.400458 3.889917 3.398191 35 H 3.398006 2.138049 1.090300 2.177916 3.377588 36 H 3.947100 4.857115 4.848263 3.905613 2.693377 37 H 7.303065 8.502251 9.181693 8.818827 7.695951 38 H 9.021647 10.122036 10.604966 10.101067 9.032471 39 H 11.086792 12.080214 12.396174 11.801466 10.822058 40 H 9.930141 10.634679 10.464629 9.596274 8.847964 41 H 7.523837 8.314068 8.236898 7.378333 6.509301 42 H 4.065705 5.020100 5.101967 4.185226 2.931175 43 H 4.462763 5.698397 6.162117 5.502201 4.184734 21 22 23 24 25 21 C 0.000000 22 C 1.380873 0.000000 23 C 3.788437 2.423295 0.000000 24 C 3.526787 2.224063 1.406948 0.000000 25 C 4.806910 3.606967 2.557053 1.471210 0.000000 26 C 6.023590 4.730412 3.021007 2.508135 1.401750 27 C 7.223280 5.988798 4.406282 3.777367 2.421676 28 C 7.419095 6.334493 5.220142 4.265274 2.794287 29 C 6.476450 5.553000 4.974399 3.757411 2.422252 30 C 5.109834 4.168724 3.799370 2.478702 1.402570 31 C 8.799465 7.748793 6.624631 5.695136 4.224174 32 H 6.611410 7.814952 9.846332 10.013386 11.359745 33 H 4.653673 5.270216 6.593624 7.205890 8.650020 34 H 3.879311 4.604068 6.250765 6.591399 7.961801 35 H 6.020860 7.087716 9.182996 8.921195 9.960636 36 H 1.085215 2.089086 4.457538 3.867469 4.927804 37 H 4.835052 3.486481 1.081771 2.241371 2.944508 38 H 6.206262 4.845365 2.715123 2.748221 2.168198 39 H 8.157465 6.876721 5.059093 4.653416 3.405099 40 H 6.958697 6.195573 5.920097 4.625389 3.406355 41 H 4.482236 3.782333 4.074986 2.669639 2.150410 42 H 2.694196 3.883371 6.081049 5.893298 7.089267 43 H 2.763818 3.469673 5.184621 5.363576 6.678298 26 27 28 29 30 26 C 0.000000 27 C 1.386203 0.000000 28 C 2.410766 1.401628 0.000000 29 C 2.793363 2.430495 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385066 0.000000 31 C 3.717228 2.450785 1.429887 2.452338 3.716887 32 H 12.491047 13.743687 13.969282 12.973830 11.643864 33 H 9.494430 10.846512 11.410319 10.726007 9.358241 34 H 8.964376 10.246609 10.628130 9.805106 8.459595 35 H 11.206553 12.235870 12.152481 11.018818 9.870842 36 H 6.254699 7.328181 7.318170 6.226891 4.926726 37 H 2.886845 4.220522 5.269871 5.310248 4.321396 38 H 1.084407 2.129123 3.385644 3.877638 3.409986 39 H 2.147530 1.084328 2.159175 3.412675 3.876362 40 H 3.877862 3.412487 2.159785 1.084512 2.147603 41 H 3.398170 3.876077 3.395991 2.145449 1.084088 42 H 8.289829 9.441592 9.554907 8.539241 7.251724 43 H 7.683041 8.934548 9.296813 8.491826 7.166963 31 32 33 34 35 31 C 0.000000 32 H 15.330267 0.000000 33 H 12.828698 4.165879 0.000000 34 H 12.014993 5.239265 3.877365 0.000000 35 H 13.361457 6.162548 7.358293 4.263279 0.000000 36 H 8.636107 6.801153 5.434789 4.512725 5.833231 37 H 6.601601 10.682487 7.199498 7.000325 10.112468 38 H 4.577990 12.486470 9.219734 8.876475 11.482570 39 H 2.673930 14.624628 11.559182 11.057163 13.201830 40 H 2.675599 13.321214 11.359263 10.323801 11.141444 41 H 4.594854 10.902853 8.937983 7.912646 9.011864 42 H 10.878821 4.590045 3.830736 4.538697 6.140016 43 H 10.671728 5.132881 2.757528 4.521421 7.244864 36 37 38 39 40 36 H 0.000000 37 H 5.536174 0.000000 38 H 6.609703 2.214189 0.000000 39 H 8.328680 4.661159 2.450400 0.000000 40 H 6.551455 6.335669 4.962100 4.307658 0.000000 41 H 4.119446 4.806856 4.304545 4.960402 2.477766 42 H 2.673925 7.054070 8.460476 10.372499 8.880030 43 H 3.312047 6.011961 7.642451 9.753828 9.027033 41 42 43 41 H 0.000000 42 H 6.517252 0.000000 43 H 6.661068 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149325 0.0583589 0.0551901 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6204306885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000371 -0.000176 0.000103 Rot= 1.000000 0.000003 -0.000000 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1710 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3309 1810. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801582 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004771 -0.000004228 0.000003626 2 9 0.000000280 0.000001202 -0.000000261 3 9 0.000002350 -0.000000323 0.000003764 4 8 -0.000001023 -0.000011159 -0.000005543 5 1 -0.000001584 0.000001244 0.000002842 6 7 -0.000001475 -0.000002771 -0.000003708 7 7 -0.000002033 -0.000004327 -0.000006139 8 7 0.000000008 -0.000004024 0.000001045 9 7 0.000002378 -0.000002006 -0.000007544 10 7 0.000003061 0.000000136 0.000000702 11 6 -0.000000373 0.000008020 -0.000000361 12 6 -0.000001775 0.000000972 0.000000747 13 6 -0.000004576 -0.000004635 0.000005123 14 6 -0.000008412 0.000024782 -0.000005402 15 6 0.000010361 -0.000020429 0.000011238 16 6 -0.000000281 0.000007300 -0.000003706 17 6 -0.000004432 0.000002643 -0.000002432 18 6 -0.000000459 -0.000002656 0.000001961 19 6 0.000002181 0.000002570 0.000005676 20 6 -0.000003252 0.000006023 -0.000011365 21 6 -0.000000114 -0.000006695 -0.000002257 22 6 0.000003176 0.000009157 0.000007825 23 6 0.000003889 0.000000990 -0.000008724 24 6 -0.000003356 -0.000000748 0.000010882 25 6 0.000000920 0.000002820 -0.000001262 26 6 0.000002625 -0.000001274 -0.000004980 27 6 0.000000102 0.000004603 0.000004198 28 6 0.000002891 -0.000003172 -0.000002286 29 6 0.000001393 0.000001826 0.000002665 30 6 0.000002624 -0.000004050 -0.000001992 31 6 0.000001572 0.000000718 0.000002391 32 1 -0.000001129 -0.000001647 -0.000001943 33 1 -0.000002493 0.000000006 0.000001406 34 1 -0.000002033 -0.000000297 0.000003957 35 1 -0.000002599 0.000000236 -0.000000074 36 1 -0.000001980 0.000001070 -0.000000261 37 1 0.000000066 -0.000001210 0.000000242 38 1 0.000000196 -0.000000416 -0.000000088 39 1 0.000001390 -0.000000129 0.000000104 40 1 0.000002201 -0.000000274 0.000000540 41 1 0.000001415 0.000000577 0.000000052 42 1 0.000002677 0.000000159 -0.000000663 43 1 0.000000394 -0.000000583 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024782 RMS 0.000004745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013118 RMS 0.000001957 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= -1.26D-08 DEPred=-1.32D-08 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.03D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00292 0.00506 0.00910 0.01134 Eigenvalues --- 0.01176 0.01487 0.01551 0.01709 0.01785 Eigenvalues --- 0.01806 0.01857 0.02012 0.02061 0.02064 Eigenvalues --- 0.02083 0.02127 0.02132 0.02159 0.02169 Eigenvalues --- 0.02171 0.02194 0.02199 0.02206 0.02258 Eigenvalues --- 0.02291 0.02336 0.02373 0.02453 0.02487 Eigenvalues --- 0.02515 0.02635 0.03841 0.04579 0.04797 Eigenvalues --- 0.05504 0.06555 0.06715 0.07256 0.07455 Eigenvalues --- 0.07942 0.08470 0.09471 0.11660 0.12833 Eigenvalues --- 0.15271 0.15830 0.15930 0.15969 0.16001 Eigenvalues --- 0.16003 0.16005 0.16012 0.16024 0.16078 Eigenvalues --- 0.16431 0.17792 0.19797 0.21551 0.22042 Eigenvalues --- 0.22350 0.22998 0.23452 0.23609 0.23801 Eigenvalues --- 0.23832 0.23964 0.24251 0.24878 0.24963 Eigenvalues --- 0.25034 0.25084 0.25412 0.25847 0.26462 Eigenvalues --- 0.27460 0.28188 0.31554 0.32717 0.34313 Eigenvalues --- 0.34509 0.34730 0.34967 0.35214 0.35316 Eigenvalues --- 0.35359 0.35391 0.35443 0.35530 0.35741 Eigenvalues --- 0.35826 0.35894 0.36468 0.37045 0.38994 Eigenvalues --- 0.39938 0.40299 0.41285 0.41680 0.42363 Eigenvalues --- 0.43215 0.44278 0.45196 0.45499 0.46361 Eigenvalues --- 0.46508 0.46625 0.46957 0.47001 0.48819 Eigenvalues --- 0.49090 0.49952 0.51409 0.52047 0.52249 Eigenvalues --- 0.53642 0.54397 0.54515 0.55845 0.56951 Eigenvalues --- 0.59979 0.65469 1.26651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.36018448D-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: 1.40123 -0.49954 0.09831 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028810 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 3.34934 0.00000 0.00001 0.00002 0.00003 3.34937 R2 3.17969 -0.00001 -0.00001 -0.00001 -0.00002 3.17967 R3 2.54919 -0.00000 -0.00000 -0.00000 -0.00000 2.54918 R4 2.59917 0.00000 0.00001 0.00001 0.00003 2.59920 R5 1.82753 0.00000 -0.00000 -0.00000 -0.00000 1.82753 R6 2.66076 0.00001 0.00001 0.00003 0.00004 2.66080 R7 2.56881 0.00000 0.00000 0.00001 0.00001 2.56882 R8 2.49648 0.00000 -0.00000 -0.00000 -0.00000 2.49648 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55577 R10 2.49617 -0.00000 -0.00000 -0.00001 -0.00001 2.49616 R11 2.54520 -0.00000 0.00000 -0.00000 -0.00000 2.54520 R12 2.72482 0.00000 -0.00000 0.00000 0.00000 2.72482 R13 2.53792 -0.00001 -0.00000 -0.00001 -0.00001 2.53791 R14 2.52648 0.00000 -0.00000 0.00001 0.00000 2.52648 R15 2.19738 -0.00000 0.00000 0.00000 0.00000 2.19738 R16 2.04438 0.00000 -0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.93015 -0.00000 -0.00000 -0.00000 -0.00001 2.93015 R19 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 R20 2.06467 0.00000 -0.00000 -0.00000 -0.00000 2.06467 R21 2.95477 -0.00001 -0.00002 -0.00004 -0.00006 2.95471 R22 2.79533 -0.00000 0.00001 0.00000 0.00001 2.79533 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00001 2.64312 R24 2.63851 0.00001 0.00000 0.00001 0.00002 2.63852 R25 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R26 2.04759 0.00000 -0.00000 0.00000 -0.00000 2.04759 R27 2.63842 -0.00000 0.00000 0.00000 0.00000 2.63842 R28 2.61925 0.00000 0.00000 0.00001 0.00001 2.61926 R29 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R30 2.58901 -0.00000 -0.00000 -0.00001 -0.00001 2.58899 R31 2.60947 -0.00000 -0.00000 -0.00000 -0.00001 2.60947 R32 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R33 2.65875 0.00000 -0.00000 0.00000 0.00000 2.65875 R34 2.04425 0.00000 -0.00000 0.00000 0.00000 2.04425 R35 2.78018 -0.00000 -0.00000 -0.00001 -0.00001 2.78017 R36 2.64892 -0.00000 -0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R38 2.61954 0.00000 0.00000 0.00001 0.00001 2.61955 R39 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R40 2.64869 -0.00000 0.00000 -0.00000 -0.00000 2.64869 R41 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R42 2.65038 -0.00000 0.00000 0.00000 0.00000 2.65038 R43 2.70209 0.00000 -0.00000 0.00000 -0.00000 2.70209 R44 2.61740 0.00000 -0.00000 0.00000 0.00000 2.61740 R45 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55399 -0.00000 -0.00000 -0.00001 -0.00001 1.55398 A2 1.90773 -0.00000 -0.00000 -0.00001 -0.00001 1.90772 A3 1.78768 0.00000 0.00000 -0.00001 -0.00000 1.78767 A4 1.78569 0.00000 0.00000 0.00000 0.00000 1.78570 A5 1.91558 -0.00000 -0.00000 -0.00000 -0.00000 1.91557 A6 2.11331 0.00000 -0.00000 0.00000 -0.00000 2.11331 A7 2.25380 -0.00000 0.00000 0.00000 0.00001 2.25381 A8 1.95780 0.00000 0.00000 0.00000 0.00000 1.95780 A9 2.01040 -0.00000 -0.00000 0.00000 -0.00000 2.01040 A10 2.15145 -0.00000 0.00000 -0.00001 -0.00001 2.15145 A11 2.12131 0.00000 0.00000 0.00001 0.00001 2.12131 A12 1.92541 0.00000 0.00000 0.00001 0.00001 1.92542 A13 2.21617 0.00000 0.00000 0.00001 0.00002 2.21619 A14 2.14160 -0.00000 -0.00000 -0.00002 -0.00002 2.14158 A15 1.95748 -0.00000 -0.00000 -0.00000 -0.00000 1.95748 A16 1.87880 -0.00000 -0.00000 -0.00000 -0.00001 1.87880 A17 1.90749 0.00000 0.00001 -0.00000 0.00000 1.90749 A18 1.92158 0.00000 -0.00000 0.00002 0.00002 1.92160 A19 1.88480 0.00000 0.00000 -0.00000 -0.00000 1.88480 A20 1.91359 -0.00000 -0.00000 -0.00001 -0.00001 1.91358 A21 1.83574 -0.00000 -0.00000 -0.00003 -0.00003 1.83571 A22 1.95618 -0.00000 -0.00000 -0.00001 -0.00001 1.95617 A23 1.95675 0.00000 0.00001 -0.00002 -0.00001 1.95674 A24 1.93393 0.00000 0.00000 0.00002 0.00002 1.93395 A25 1.93090 -0.00000 -0.00001 0.00000 -0.00001 1.93089 A26 1.85221 0.00000 0.00001 0.00003 0.00003 1.85224 A27 2.09253 0.00000 0.00001 0.00002 0.00002 2.09255 A28 2.13061 -0.00000 -0.00000 0.00000 -0.00000 2.13060 A29 2.05886 -0.00000 -0.00000 -0.00002 -0.00002 2.05883 A30 2.07321 0.00000 0.00000 0.00001 0.00001 2.07322 A31 2.13735 -0.00000 -0.00001 -0.00002 -0.00004 2.13731 A32 2.07127 0.00000 0.00001 0.00002 0.00003 2.07129 A33 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 A34 2.08969 0.00000 0.00000 0.00000 0.00001 2.08970 A35 2.12901 -0.00000 -0.00000 -0.00001 -0.00001 2.12900 A36 2.07937 0.00000 0.00001 0.00000 0.00001 2.07938 A37 2.06091 -0.00000 -0.00001 -0.00001 -0.00002 2.06089 A38 2.14175 0.00000 0.00000 0.00001 0.00001 2.14177 A39 2.06955 -0.00000 -0.00001 -0.00001 -0.00002 2.06952 A40 2.04531 -0.00000 -0.00001 -0.00001 -0.00003 2.04529 A41 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A42 2.15278 0.00000 0.00001 0.00002 0.00003 2.15281 A43 2.22980 0.00000 0.00001 -0.00000 0.00001 2.22981 A44 2.04140 -0.00000 -0.00001 -0.00000 -0.00001 2.04139 A45 2.01198 -0.00000 0.00000 0.00000 0.00001 2.01198 A46 1.96705 0.00000 -0.00000 0.00000 -0.00000 1.96705 A47 2.19071 -0.00000 -0.00000 -0.00001 -0.00002 2.19069 A48 2.12412 0.00000 0.00000 0.00002 0.00002 2.12414 A49 1.95086 0.00000 0.00000 0.00001 0.00001 1.95087 A50 2.09831 -0.00000 0.00000 -0.00001 -0.00000 2.09830 A51 2.23400 -0.00000 -0.00001 -0.00001 -0.00001 2.23399 A52 1.99504 -0.00000 0.00000 -0.00001 -0.00001 1.99503 A53 2.10052 -0.00000 0.00000 0.00000 0.00001 2.10053 A54 2.18759 0.00000 -0.00001 0.00001 0.00000 2.18759 A55 2.12237 -0.00000 -0.00000 -0.00000 -0.00001 2.12236 A56 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A57 2.08068 0.00000 0.00000 0.00000 0.00001 2.08068 A58 2.10481 -0.00000 -0.00000 -0.00000 -0.00001 2.10480 A59 2.10972 0.00000 -0.00000 0.00000 0.00000 2.10972 A60 2.06864 0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08927 0.00000 -0.00000 -0.00000 -0.00000 2.08927 A62 2.09880 -0.00000 -0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A64 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A65 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A66 2.09350 0.00000 -0.00000 0.00000 -0.00000 2.09350 A67 2.08828 -0.00000 -0.00000 -0.00000 -0.00000 2.08827 A68 2.09454 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10604 -0.00000 -0.00000 0.00000 -0.00000 2.10604 A71 2.07976 0.00000 0.00000 0.00000 0.00000 2.07976 A72 2.09738 -0.00000 0.00000 -0.00000 0.00000 2.09738 A73 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14130 0.00000 -0.00000 0.00001 0.00001 3.14131 D1 -0.00683 -0.00000 0.00008 -0.00011 -0.00003 -0.00686 D2 3.08038 -0.00000 0.00003 -0.00007 -0.00003 3.08035 D3 0.00187 0.00000 -0.00009 0.00010 0.00002 0.00188 D4 3.13677 0.00000 -0.00004 0.00004 0.00001 3.13677 D5 -2.88409 -0.00000 -0.00005 -0.00015 -0.00020 -2.88429 D6 -0.78131 -0.00000 -0.00005 -0.00014 -0.00019 -0.78150 D7 1.29966 -0.00000 -0.00004 -0.00012 -0.00016 1.29950 D8 0.00207 -0.00000 0.00009 -0.00009 0.00000 0.00207 D9 3.13600 0.00000 0.00001 -0.00000 0.00001 3.13601 D10 -0.00440 0.00000 -0.00007 0.00006 -0.00001 -0.00441 D11 3.13916 0.00000 -0.00002 0.00002 -0.00000 3.13915 D12 -0.00378 -0.00000 0.00001 -0.00002 -0.00001 -0.00379 D13 -3.11445 -0.00000 0.00001 -0.00003 -0.00003 -3.11447 D14 0.00104 0.00000 -0.00006 0.00007 0.00001 0.00105 D15 -3.13303 0.00000 0.00002 -0.00001 0.00000 -3.13303 D16 0.00543 0.00000 0.00004 -0.00003 0.00001 0.00544 D17 -3.13802 0.00000 -0.00001 0.00002 0.00001 -3.13802 D18 3.11288 0.00000 0.00005 -0.00002 0.00003 3.11290 D19 -0.03058 0.00000 -0.00000 0.00002 0.00002 -0.03056 D20 1.78141 -0.00000 -0.00002 -0.00001 -0.00003 1.78138 D21 -0.33494 -0.00000 -0.00001 -0.00003 -0.00004 -0.33498 D22 -2.41216 0.00000 -0.00001 -0.00002 -0.00003 -2.41218 D23 -1.32266 0.00000 -0.00003 -0.00002 -0.00004 -1.32270 D24 2.84418 -0.00000 -0.00002 -0.00004 -0.00006 2.84412 D25 0.76696 0.00000 -0.00002 -0.00003 -0.00004 0.76692 D26 0.01007 0.00000 -0.00005 0.00009 0.00004 0.01011 D27 -3.07950 0.00000 -0.00000 0.00004 0.00004 -3.07946 D28 -0.00877 -0.00000 -0.00002 -0.00001 -0.00003 -0.00880 D29 -3.14095 -0.00000 0.00002 -0.00004 -0.00002 -3.14097 D30 1.14139 0.00000 0.00006 -0.00004 0.00001 1.14140 D31 -0.97601 0.00000 0.00006 -0.00003 0.00003 -0.97597 D32 -3.02538 -0.00000 0.00006 -0.00008 -0.00002 -3.02540 D33 -3.05023 -0.00000 0.00005 -0.00003 0.00001 -3.05022 D34 1.11556 0.00000 0.00006 -0.00002 0.00003 1.11559 D35 -0.93381 -0.00000 0.00005 -0.00007 -0.00002 -0.93383 D36 -0.96143 -0.00000 0.00005 -0.00004 0.00001 -0.96142 D37 -3.07882 0.00000 0.00005 -0.00003 0.00003 -3.07880 D38 1.15499 -0.00000 0.00005 -0.00008 -0.00003 1.15496 D39 -0.04179 0.00000 0.00002 0.00001 0.00003 -0.04176 D40 -3.12979 0.00000 0.00002 0.00000 0.00002 -3.12977 D41 2.00301 -0.00000 0.00001 -0.00001 -0.00000 2.00300 D42 -1.08500 -0.00000 0.00002 -0.00002 -0.00000 -1.08500 D43 -2.18320 -0.00000 0.00000 0.00002 0.00002 -2.18318 D44 1.01198 -0.00000 0.00001 0.00001 0.00002 1.01200 D45 0.11228 0.00000 0.00011 0.00009 0.00019 0.11247 D46 -3.02598 0.00000 0.00007 0.00006 0.00013 -3.02585 D47 -1.93091 0.00000 0.00011 0.00013 0.00024 -1.93067 D48 1.21402 0.00000 0.00008 0.00010 0.00018 1.21419 D49 2.25333 0.00000 0.00011 0.00009 0.00020 2.25353 D50 -0.88493 0.00000 0.00008 0.00006 0.00013 -0.88480 D51 -3.11161 -0.00000 0.00000 -0.00002 -0.00002 -3.11163 D52 -0.02678 0.00000 0.00002 0.00003 0.00005 -0.02674 D53 -0.02143 -0.00000 -0.00000 -0.00001 -0.00002 -0.02144 D54 3.06340 0.00000 0.00001 0.00004 0.00005 3.06345 D55 0.05211 -0.00000 -0.00002 -0.00002 -0.00004 0.05207 D56 -3.12682 0.00000 -0.00000 0.00006 0.00005 -3.12677 D57 -3.03689 -0.00000 -0.00002 -0.00003 -0.00004 -3.03693 D58 0.06737 0.00000 0.00000 0.00005 0.00005 0.06742 D59 3.13888 -0.00000 -0.00000 -0.00001 -0.00001 3.13887 D60 -0.05138 -0.00000 0.00000 -0.00003 -0.00002 -0.05141 D61 0.05188 -0.00000 -0.00002 -0.00005 -0.00007 0.05181 D62 -3.13839 -0.00000 -0.00001 -0.00007 -0.00008 -3.13847 D63 -3.10969 0.00000 0.00000 0.00002 0.00002 -3.10967 D64 0.08192 0.00000 -0.00000 0.00001 0.00001 0.08193 D65 0.08129 0.00000 -0.00000 0.00003 0.00003 0.08132 D66 -3.01028 0.00000 -0.00001 0.00003 0.00002 -3.01026 D67 -0.03587 0.00000 -0.00000 -0.00000 -0.00000 -0.03587 D68 3.05327 0.00000 0.00001 -0.00000 0.00001 3.05328 D69 3.06526 0.00000 0.00002 0.00003 0.00005 3.06531 D70 -0.03821 -0.00000 -0.00000 -0.00004 -0.00004 -0.03825 D71 0.07728 -0.00000 0.00000 -0.00011 -0.00010 0.07718 D72 -3.12329 -0.00000 -0.00005 -0.00006 -0.00011 -3.12339 D73 -3.06760 -0.00000 0.00004 -0.00007 -0.00004 -3.06764 D74 0.01502 -0.00000 -0.00001 -0.00003 -0.00004 0.01498 D75 0.00347 -0.00000 0.00008 -0.00008 0.00000 0.00347 D76 3.13510 -0.00000 0.00005 -0.00005 -0.00000 3.13509 D77 -3.13078 -0.00000 0.00003 -0.00002 0.00001 -3.13077 D78 0.00084 0.00000 -0.00001 0.00002 0.00001 0.00085 D79 -3.08314 0.00000 0.00023 0.00002 0.00026 -3.08289 D80 0.05873 0.00000 0.00023 0.00001 0.00024 0.05897 D81 0.06897 -0.00000 0.00027 -0.00001 0.00026 0.06923 D82 -3.07234 -0.00000 0.00026 -0.00002 0.00024 -3.07209 D83 -3.13886 -0.00000 -0.00000 -0.00001 -0.00001 -3.13888 D84 0.00772 -0.00000 0.00001 -0.00001 -0.00000 0.00772 D85 0.00245 -0.00000 0.00000 -0.00000 0.00000 0.00245 D86 -3.13416 -0.00000 0.00002 -0.00000 0.00002 -3.13414 D87 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D88 -0.00120 0.00000 0.00000 0.00001 0.00001 -0.00119 D89 -0.00223 0.00000 -0.00000 0.00000 -0.00000 -0.00223 D90 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14066 D91 -0.00082 0.00000 -0.00000 0.00000 -0.00000 -0.00082 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13590 0.00000 -0.00002 0.00000 -0.00001 3.13589 D94 -0.00416 0.00000 -0.00001 0.00000 -0.00001 -0.00417 D95 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14095 0.00000 0.00000 0.00001 0.00001 3.14096 D97 3.13900 0.00000 -0.00000 0.00000 -0.00000 3.13900 D98 -0.00217 0.00000 -0.00000 0.00001 0.00000 -0.00217 D99 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00001 -3.14101 D101 -3.14073 -0.00000 -0.00000 -0.00001 -0.00001 -3.14074 D102 0.00017 -0.00000 -0.00001 -0.00001 -0.00001 0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -3.14052 0.00000 0.00000 0.00000 0.00001 -3.14051 D106 -0.00024 0.00000 0.00000 0.00000 0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001609 0.000006 NO RMS Displacement 0.000288 0.000004 NO Predicted change in Energy=-3.399428D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189671 5.354913 7.721900 2 9 0 -0.343501 7.430867 1.432781 3 9 0 2.933589 10.160865 4.812322 4 8 0 2.703168 5.928917 5.037083 5 1 0 1.756957 5.737547 4.979470 6 7 0 5.193786 6.071038 1.653424 7 7 0 4.919588 8.138419 2.531926 8 7 0 4.745705 7.190793 3.481086 9 7 0 1.869781 7.727539 8.747021 10 7 0 -0.082645 9.143695 15.958469 11 6 0 5.186055 7.416320 1.458438 12 6 0 4.908646 5.968525 2.939287 13 6 0 4.397087 7.547404 4.834012 14 6 0 2.891721 7.321245 5.128937 15 6 0 2.002160 8.103431 4.108345 16 6 0 1.187913 7.402453 3.212840 17 6 0 0.435390 8.118418 2.293201 18 6 0 0.421345 9.514431 2.275941 19 6 0 1.254730 10.208500 3.139009 20 6 0 2.034568 9.495931 4.011418 21 6 0 2.538442 7.843940 6.466883 22 6 0 2.189663 7.122519 7.591475 23 6 0 1.766461 5.502942 9.343674 24 6 0 1.638319 6.850067 9.728819 25 6 0 1.271888 7.319343 11.074164 26 6 0 1.091379 6.426587 12.139669 27 6 0 0.742986 6.891384 13.398302 28 6 0 0.570587 8.266508 13.607751 29 6 0 0.750915 9.168720 12.549185 30 6 0 1.098729 8.693459 11.295565 31 6 0 0.210467 8.750064 14.904309 32 1 0 5.388653 7.878455 0.501483 33 1 0 4.812413 5.058254 3.512960 34 1 0 1.161518 6.319864 3.175976 35 1 0 -0.285201 10.012389 1.611421 36 1 0 2.547982 8.921840 6.592307 37 1 0 1.621186 4.619840 9.951340 38 1 0 1.225093 5.359505 12.000406 39 1 0 0.605414 6.195875 14.218732 40 1 0 0.617391 10.232248 12.714242 41 1 0 1.239395 9.383209 10.471124 42 1 0 4.652302 8.595368 4.974997 43 1 0 4.973303 6.932366 5.529301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090808 0.000000 3 F 5.667119 5.441829 0.000000 4 O 2.793099 4.952680 4.244172 0.000000 5 H 2.802601 4.456261 4.580191 0.967087 0.000000 6 N 6.809108 5.706082 5.640373 4.203870 4.794329 7 N 6.491240 5.422993 3.637951 4.008769 4.664429 8 N 5.280935 5.491194 3.725223 2.861017 3.645503 9 N 2.604335 7.647532 4.747065 4.206331 4.262305 10 N 9.346622 14.628651 11.591760 11.720589 11.641494 11 C 7.242837 5.529635 4.884124 4.602586 5.193714 12 C 5.535589 5.656241 4.998483 3.044085 3.761495 13 C 4.244950 5.835678 2.995409 2.351616 3.204221 14 C 3.329083 4.913273 2.857524 1.408037 1.954004 15 C 4.543929 3.621203 2.365625 2.466268 2.533060 16 C 5.052481 2.348328 3.635184 2.791984 2.493333 17 C 6.339182 1.348970 4.093722 4.179189 3.825066 18 C 7.077220 2.374268 3.628012 5.068189 4.832989 19 C 6.740498 3.630538 2.370825 4.900560 4.860962 20 C 5.562352 4.070513 1.375435 3.771287 3.890970 21 C 2.809264 5.815359 2.874345 2.395573 2.694439 22 C 1.772411 6.666446 4.184336 2.865884 2.987967 23 C 1.682608 8.411365 6.602393 4.427821 4.370515 24 C 2.562654 8.549221 6.067211 4.898449 4.879353 25 C 3.992365 9.776409 7.074332 6.358316 6.315272 26 C 4.676688 10.849189 8.427846 7.300155 7.224003 27 C 6.056003 12.026853 9.444962 8.641680 8.557816 28 C 6.763287 12.237799 9.302254 9.136114 9.069197 29 C 6.318055 11.304526 8.099844 8.410665 8.371717 30 C 5.010701 10.047322 6.895828 7.027483 7.004551 31 C 8.187264 13.547296 10.547699 10.560993 10.486625 32 H 8.290729 5.824538 5.460775 5.619982 6.150210 33 H 4.968094 6.044824 5.590614 2.744070 3.456574 34 H 4.759585 2.556979 4.535543 2.448110 1.986512 35 H 8.071867 2.588353 4.541852 6.110668 5.812783 36 H 3.758635 6.099539 2.202776 3.376447 3.656048 37 H 2.415348 9.183012 7.670389 5.199450 5.097763 38 H 4.385892 10.882358 8.811389 7.141205 7.051194 39 H 6.739874 12.880457 10.470057 9.422023 9.322021 40 H 7.154295 11.663722 8.234696 9.044772 9.018184 41 H 4.968745 9.381302 5.957943 6.603299 6.611882 42 H 4.910253 6.233892 2.330498 3.303474 4.068192 43 H 3.878719 6.730408 3.885576 2.530356 3.474880 6 7 8 9 10 6 N 0.000000 7 N 2.262966 0.000000 8 N 2.189743 1.352455 0.000000 9 N 8.007005 6.935240 6.024045 0.000000 10 N 15.553657 14.363320 13.520794 7.604106 0.000000 11 C 1.359361 1.320912 2.082276 8.013612 15.523979 12 C 1.321082 2.207828 1.346861 6.786650 14.300133 13 C 3.595904 2.433497 1.441914 4.661692 12.098334 14 C 4.352207 3.394773 2.483885 3.781530 11.377475 15 C 4.510402 3.316279 2.958614 4.655764 12.077003 16 C 4.500162 3.864025 3.574163 5.585498 12.926612 17 C 5.219522 4.490593 4.566221 6.622844 13.713464 18 C 5.917827 4.710958 5.054875 6.867738 13.696825 19 C 5.902687 4.252642 4.627146 6.163056 12.932939 20 C 5.222134 3.514979 3.597941 5.057697 12.138314 21 C 5.776107 4.608737 3.770092 2.379010 9.932254 22 C 6.737270 5.838114 4.840797 1.343005 8.902535 23 C 8.438557 7.955367 6.789306 2.305538 7.773660 24 C 8.857778 8.013853 6.986137 1.336958 6.857914 25 C 10.280559 9.324507 8.350974 2.437148 5.386971 26 C 11.265767 10.483048 9.429166 3.715972 4.831588 27 C 12.586689 11.707999 10.698719 4.858316 3.508422 28 C 13.003845 11.899753 11.006276 5.060146 2.592691 29 C 12.167676 10.898845 10.104502 4.217263 3.509796 30 C 10.798957 9.576451 8.753544 2.832419 4.831255 31 C 14.408213 13.252388 12.389098 6.458411 1.162804 32 H 2.152138 2.100072 3.124787 8.966278 16.445496 33 H 2.151523 3.234398 2.133820 6.571116 13.983673 34 H 4.317321 4.224338 3.701082 5.789622 13.149680 35 H 6.749467 5.607934 6.063586 7.796235 14.374750 36 H 6.286487 4.767070 4.184042 2.555212 9.731105 37 H 9.150129 8.849156 7.631291 3.342151 7.710636 38 H 11.104812 10.536782 9.398253 4.075257 5.629967 39 H 13.377433 12.608212 11.551144 5.821017 3.491383 40 H 12.672835 11.250448 10.561468 4.856016 3.492850 41 H 10.215650 8.838789 8.121670 2.472076 5.649435 42 H 4.206934 2.499768 2.052639 4.766940 11.973180 43 H 3.976546 3.231363 2.076962 4.540691 11.799158 11 12 13 14 15 11 C 0.000000 12 C 2.089493 0.000000 13 C 3.469028 2.518837 0.000000 14 C 4.329615 3.269925 1.550566 0.000000 15 C 4.198966 3.791066 2.563481 1.563567 0.000000 16 C 4.366149 3.996854 3.598334 2.565343 1.398677 17 C 4.874279 5.004947 4.740973 3.835420 2.397861 18 C 5.269995 5.757548 5.120493 4.364907 2.801357 19 C 5.106457 5.600748 4.452962 3.869857 2.435073 20 C 4.557890 4.674653 3.170949 2.590911 1.396246 21 C 5.681305 4.645318 2.491738 1.479227 2.432619 22 C 6.832190 5.510665 3.557647 2.568359 3.623471 23 C 8.805202 7.148865 5.606877 4.726145 5.850365 24 C 9.016999 7.587483 5.661820 4.790818 5.770011 25 C 10.382307 9.012599 6.982720 6.161947 7.047746 26 C 11.481927 9.971379 8.096701 7.293285 8.254908 27 C 12.750560 11.295813 9.334339 8.554779 9.452930 28 C 13.024253 11.743748 9.598838 8.841463 9.608055 29 C 12.072532 10.948887 8.686030 7.940799 8.599316 30 C 10.728765 9.579568 7.344677 6.566970 7.267769 31 C 14.398847 13.151867 10.972012 10.236628 10.962716 32 H 1.081840 3.133868 4.456861 5.287578 4.952615 33 H 3.149785 1.080257 2.848428 3.379581 4.186300 34 H 4.510993 3.770999 3.837297 2.794713 2.181078 35 H 6.057856 6.715067 6.195569 5.450506 3.887258 36 H 5.965118 5.257315 2.898252 2.195794 2.671663 37 H 9.625901 7.860995 6.516387 5.671633 6.813306 38 H 11.447830 9.800172 8.136686 7.337790 8.391520 39 H 13.612379 12.074576 10.211581 9.440235 10.383140 40 H 12.469774 11.495389 9.142894 8.437024 8.972788 41 H 10.033608 9.047212 6.717010 5.959936 6.534876 42 H 3.747164 3.333187 1.087768 2.178700 2.831315 43 H 4.105046 2.764298 1.092576 2.155110 3.495454 16 17 18 19 20 16 C 0.000000 17 C 1.387311 0.000000 18 C 2.434308 1.396191 0.000000 19 C 2.807813 2.398990 1.386055 0.000000 20 C 2.395245 2.721614 2.369538 1.370036 0.000000 21 C 3.550723 4.681643 4.983636 4.279463 3.002044 22 C 4.500479 5.669303 6.091231 5.497438 4.298133 23 C 6.444377 7.636860 8.237368 7.803974 6.666993 24 C 6.554844 7.638334 8.007824 7.406200 6.312390 25 C 7.862212 8.856837 9.107720 8.444774 7.429778 26 C 8.980530 10.012270 10.357454 9.764294 8.739505 27 C 10.207977 11.176918 11.432005 10.794361 9.826771 28 C 10.449012 11.316326 11.401293 10.669298 9.784902 29 C 9.511993 10.314450 10.284341 9.480842 8.639924 30 C 8.185664 9.045068 9.082206 8.297535 7.387730 31 C 11.809399 12.628919 12.653237 11.901252 11.069721 32 H 5.022375 5.272823 5.522615 5.429086 5.117202 33 H 4.326933 5.478207 6.377242 6.270724 5.259074 34 H 1.083538 2.131044 3.400468 3.889928 3.398173 35 H 3.397996 2.138038 1.090301 2.177929 3.377580 36 H 3.947039 4.857040 4.848171 3.905542 2.693355 37 H 7.303290 8.502543 9.181960 8.819028 7.696091 38 H 9.021992 10.122502 10.605406 10.101385 9.032674 39 H 11.087146 12.080702 12.396651 11.801823 10.822297 40 H 9.930251 10.634825 10.464790 9.596450 8.848147 41 H 7.523877 8.314117 8.236956 7.378431 6.509439 42 H 4.065740 5.020146 5.102018 4.185277 2.931217 43 H 4.462752 5.698396 6.162121 5.502211 4.184734 21 22 23 24 25 21 C 0.000000 22 C 1.380870 0.000000 23 C 3.788424 2.423290 0.000000 24 C 3.526788 2.224061 1.406949 0.000000 25 C 4.806912 3.606962 2.557051 1.471205 0.000000 26 C 6.023569 4.730393 3.021001 2.508123 1.401748 27 C 7.223268 5.988785 4.406278 3.777359 2.421674 28 C 7.419098 6.334485 5.220131 4.265263 2.794281 29 C 6.476473 5.553001 4.974391 3.757406 2.422250 30 C 5.109857 4.168726 3.799361 2.478698 1.402568 31 C 8.799471 7.748785 6.624619 5.695125 4.224167 32 H 6.611421 7.814919 9.846202 10.013307 11.359663 33 H 4.653670 5.270132 6.593390 7.205717 8.649835 34 H 3.879277 4.604125 6.250905 6.591524 7.961941 35 H 6.020851 7.087831 9.183255 8.921455 9.960951 36 H 1.085215 2.089088 4.457540 3.867484 4.927825 37 H 4.835041 3.486478 1.081772 2.241366 2.944496 38 H 6.206222 4.845337 2.715121 2.748207 2.168197 39 H 8.157444 6.876704 5.059088 4.653405 3.405096 40 H 6.958733 6.195579 5.920087 4.625386 3.406353 41 H 4.482279 3.782342 4.074974 2.669638 2.150409 42 H 2.694211 3.883276 6.080832 5.893131 7.089096 43 H 2.763797 3.469492 5.184258 5.363286 6.678003 26 27 28 29 30 26 C 0.000000 27 C 1.386207 0.000000 28 C 2.410767 1.401627 0.000000 29 C 2.793369 2.430498 1.402521 0.000000 30 C 2.418940 2.792047 2.409859 1.385067 0.000000 31 C 3.717228 2.450780 1.429887 2.452339 3.716886 32 H 12.490872 13.743525 13.969202 12.973840 11.643878 33 H 9.494132 10.846224 11.410117 10.725906 9.358157 34 H 8.964603 10.246841 10.628289 9.805183 8.459646 35 H 11.207006 12.236357 12.152877 11.019074 9.871044 36 H 6.254695 7.328188 7.318197 6.226941 4.926777 37 H 2.886835 4.220509 5.269847 5.310224 4.321374 38 H 1.084407 2.129129 3.385646 3.877644 3.409987 39 H 2.147532 1.084327 2.159175 3.412678 3.876363 40 H 3.877867 3.412489 2.159787 1.084511 2.147604 41 H 3.398171 3.876079 3.395991 2.145450 1.084088 42 H 8.289530 9.441312 9.554736 8.539196 7.251696 43 H 7.682585 8.934117 9.296515 8.491679 7.166839 31 32 33 34 35 31 C 0.000000 32 H 15.330190 0.000000 33 H 12.828491 4.165884 0.000000 34 H 12.015164 5.239351 3.877403 0.000000 35 H 13.361888 6.162650 7.358327 4.263282 0.000000 36 H 8.636137 6.801191 5.434825 4.512635 5.833134 37 H 6.601574 10.682330 7.199227 7.000495 10.112772 38 H 4.577991 12.486216 9.219347 8.876762 11.483089 39 H 2.673926 14.624410 11.558831 11.057444 13.202397 40 H 2.675603 13.321290 11.359226 10.323824 11.141619 41 H 4.594856 10.902952 8.937994 7.912605 9.011914 42 H 10.878652 4.590045 3.830713 4.538719 6.140076 43 H 10.671429 5.132890 2.757501 4.521394 7.244874 36 37 38 39 40 36 H 0.000000 37 H 5.536177 0.000000 38 H 6.609675 2.214197 0.000000 39 H 8.328675 4.661149 2.450405 0.000000 40 H 6.551522 6.335642 4.962105 4.307661 0.000000 41 H 4.119524 4.806831 4.304545 4.960403 2.477769 42 H 2.674030 7.053827 8.460080 10.372150 8.880079 43 H 3.312125 6.011563 7.641870 9.753312 9.026991 41 42 43 41 H 0.000000 42 H 6.517364 0.000000 43 H 6.661104 1.782097 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149334 0.0583585 0.0551892 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6171996021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.000347 0.000206 -0.000133 Rot= 1.000000 -0.000004 0.000001 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 938 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3199 991. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801582 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002020 0.000000061 0.000000769 2 9 -0.000001409 0.000000844 -0.000000699 3 9 -0.000000205 -0.000002124 -0.000001997 4 8 0.000002494 -0.000002253 -0.000002282 5 1 -0.000003917 0.000000892 0.000001569 6 7 -0.000002651 -0.000000056 -0.000003357 7 7 -0.000000864 -0.000002291 -0.000002692 8 7 -0.000000209 -0.000002253 -0.000001696 9 7 0.000001106 -0.000000613 -0.000000725 10 7 0.000003156 -0.000000433 -0.000000918 11 6 -0.000000816 0.000002270 -0.000001019 12 6 -0.000000889 0.000000418 0.000003561 13 6 -0.000001992 -0.000001973 0.000002591 14 6 -0.000009333 0.000007542 -0.000002016 15 6 0.000005988 -0.000007188 0.000003414 16 6 -0.000000021 0.000002333 -0.000001433 17 6 -0.000002054 0.000005669 0.000001653 18 6 -0.000000032 -0.000003851 -0.000000962 19 6 -0.000001201 0.000000810 -0.000000049 20 6 0.000000655 0.000003873 0.000003517 21 6 0.000001914 -0.000002647 -0.000002571 22 6 0.000001984 0.000001190 0.000001672 23 6 0.000002232 -0.000001347 -0.000003204 24 6 -0.000001915 0.000001404 0.000005194 25 6 0.000001440 0.000001767 -0.000001739 26 6 0.000001004 0.000000415 -0.000000970 27 6 0.000001053 0.000002614 0.000000576 28 6 0.000002605 -0.000001804 -0.000002035 29 6 0.000001624 -0.000000536 0.000002130 30 6 0.000002254 -0.000002347 -0.000000953 31 6 0.000001456 0.000001682 0.000004301 32 1 -0.000001217 -0.000001024 -0.000001766 33 1 -0.000001957 -0.000001080 -0.000000304 34 1 -0.000002094 0.000000077 0.000000405 35 1 -0.000001377 0.000001565 0.000000685 36 1 -0.000001140 0.000000549 0.000000655 37 1 -0.000000713 -0.000000565 0.000000105 38 1 0.000000565 -0.000000706 -0.000000074 39 1 0.000001275 -0.000000231 0.000000743 40 1 0.000002287 0.000000320 0.000000805 41 1 0.000001536 0.000000488 0.000000129 42 1 0.000000826 0.000000141 -0.000000595 43 1 0.000000575 -0.000001597 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009333 RMS 0.000002275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005318 RMS 0.000001001 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= -4.11D-09 DEPred=-3.40D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.11D-04 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00290 0.00489 0.00807 0.01113 Eigenvalues --- 0.01178 0.01516 0.01541 0.01709 0.01785 Eigenvalues --- 0.01808 0.01867 0.02016 0.02062 0.02065 Eigenvalues --- 0.02085 0.02119 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02191 0.02200 0.02207 0.02277 Eigenvalues --- 0.02291 0.02308 0.02382 0.02449 0.02500 Eigenvalues --- 0.02513 0.02707 0.03885 0.04578 0.04808 Eigenvalues --- 0.05500 0.06331 0.06607 0.07271 0.07438 Eigenvalues --- 0.08079 0.08470 0.09433 0.11730 0.12909 Eigenvalues --- 0.15504 0.15831 0.15904 0.15975 0.16001 Eigenvalues --- 0.16004 0.16005 0.16010 0.16076 0.16087 Eigenvalues --- 0.16479 0.17883 0.19816 0.21174 0.22045 Eigenvalues --- 0.22323 0.23000 0.23516 0.23608 0.23817 Eigenvalues --- 0.23844 0.23975 0.24360 0.24847 0.24989 Eigenvalues --- 0.25023 0.25087 0.25287 0.25848 0.26573 Eigenvalues --- 0.27438 0.28268 0.31424 0.32428 0.34286 Eigenvalues --- 0.34416 0.34732 0.34969 0.35216 0.35315 Eigenvalues --- 0.35358 0.35400 0.35443 0.35530 0.35742 Eigenvalues --- 0.35826 0.35872 0.36388 0.37034 0.38969 Eigenvalues --- 0.39821 0.40899 0.41246 0.41687 0.42370 Eigenvalues --- 0.43142 0.44463 0.45239 0.45510 0.46401 Eigenvalues --- 0.46545 0.46623 0.46982 0.47275 0.48803 Eigenvalues --- 0.49137 0.49914 0.51478 0.52083 0.52813 Eigenvalues --- 0.53627 0.54263 0.55228 0.56325 0.57472 Eigenvalues --- 0.59650 0.64781 1.26916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.39380415D-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: 1.17303 0.17134 -0.34437 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34937 -0.00000 0.00002 -0.00001 0.00001 3.34938 R2 3.17967 -0.00000 -0.00001 -0.00000 -0.00001 3.17966 R3 2.54918 0.00000 -0.00000 0.00000 -0.00000 2.54918 R4 2.59920 -0.00000 0.00002 -0.00001 0.00001 2.59920 R5 1.82753 0.00000 -0.00000 0.00000 0.00000 1.82753 R6 2.66080 0.00000 0.00002 0.00000 0.00002 2.66082 R7 2.56882 0.00000 0.00001 -0.00000 0.00001 2.56883 R8 2.49648 0.00000 -0.00000 0.00000 0.00000 2.49649 R9 2.55577 0.00000 0.00000 0.00000 0.00000 2.55577 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.54520 -0.00000 0.00000 -0.00000 -0.00000 2.54520 R12 2.72482 0.00000 0.00000 0.00000 0.00000 2.72483 R13 2.53791 -0.00000 -0.00001 0.00000 -0.00001 2.53791 R14 2.52648 0.00000 0.00000 0.00000 0.00000 2.52649 R15 2.19738 -0.00000 0.00000 -0.00000 0.00000 2.19738 R16 2.04438 0.00000 -0.00000 0.00000 0.00000 2.04438 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.93015 0.00000 -0.00001 0.00001 0.00000 2.93015 R19 2.05558 0.00000 -0.00000 0.00000 0.00000 2.05559 R20 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R21 2.95471 -0.00001 -0.00002 -0.00001 -0.00003 2.95468 R22 2.79533 -0.00000 0.00001 -0.00000 0.00000 2.79534 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64311 R24 2.63852 0.00000 0.00000 0.00000 0.00001 2.63853 R25 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R26 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R27 2.63842 -0.00000 0.00000 -0.00001 -0.00000 2.63842 R28 2.61926 0.00000 0.00001 -0.00000 0.00000 2.61927 R29 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R30 2.58899 0.00000 -0.00001 0.00000 -0.00000 2.58899 R31 2.60947 0.00000 -0.00000 0.00000 -0.00000 2.60947 R32 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R33 2.65875 0.00000 -0.00000 0.00000 0.00000 2.65875 R34 2.04425 0.00000 0.00000 0.00000 0.00000 2.04425 R35 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R36 2.64892 -0.00000 -0.00000 0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.61955 0.00000 0.00000 0.00000 0.00000 2.61956 R39 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R40 2.64869 -0.00000 -0.00000 -0.00000 -0.00000 2.64869 R41 2.04908 0.00000 -0.00000 0.00000 -0.00000 2.04908 R42 2.65038 -0.00000 0.00000 -0.00000 0.00000 2.65038 R43 2.70209 0.00000 -0.00000 0.00000 0.00000 2.70210 R44 2.61740 0.00000 -0.00000 0.00000 0.00000 2.61740 R45 2.04943 0.00000 -0.00000 0.00000 -0.00000 2.04943 R46 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55398 0.00000 -0.00000 0.00000 -0.00000 1.55398 A2 1.90772 -0.00000 -0.00000 -0.00001 -0.00001 1.90771 A3 1.78767 0.00000 0.00000 0.00000 0.00000 1.78768 A4 1.78570 0.00000 0.00000 0.00000 0.00001 1.78570 A5 1.91557 -0.00000 -0.00000 -0.00000 -0.00000 1.91557 A6 2.11331 0.00000 -0.00000 0.00000 0.00000 2.11331 A7 2.25381 -0.00000 0.00001 -0.00000 0.00000 2.25381 A8 1.95780 0.00000 0.00000 0.00000 0.00001 1.95781 A9 2.01040 -0.00000 -0.00000 -0.00000 -0.00001 2.01039 A10 2.15145 0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12131 0.00000 0.00000 0.00000 0.00001 2.12132 A12 1.92542 -0.00000 0.00000 -0.00000 0.00000 1.92542 A13 2.21619 0.00000 0.00001 -0.00000 0.00001 2.21619 A14 2.14158 0.00000 -0.00001 0.00000 -0.00001 2.14157 A15 1.95748 0.00000 -0.00000 0.00000 0.00000 1.95748 A16 1.87880 -0.00000 -0.00000 -0.00000 -0.00001 1.87879 A17 1.90749 -0.00000 0.00001 -0.00001 0.00000 1.90749 A18 1.92160 0.00000 0.00000 0.00000 0.00001 1.92160 A19 1.88480 0.00000 -0.00000 0.00000 0.00000 1.88480 A20 1.91358 -0.00000 -0.00000 -0.00000 -0.00001 1.91357 A21 1.83571 0.00000 -0.00001 -0.00000 -0.00001 1.83570 A22 1.95617 -0.00000 -0.00000 -0.00000 -0.00001 1.95617 A23 1.95674 0.00000 0.00000 -0.00001 -0.00001 1.95674 A24 1.93395 0.00000 0.00001 -0.00000 0.00001 1.93397 A25 1.93089 -0.00000 0.00001 -0.00002 -0.00001 1.93088 A26 1.85224 0.00000 -0.00001 0.00003 0.00002 1.85226 A27 2.09255 0.00000 0.00001 0.00000 0.00001 2.09257 A28 2.13060 -0.00000 -0.00000 0.00000 -0.00000 2.13060 A29 2.05883 -0.00000 -0.00001 -0.00000 -0.00001 2.05882 A30 2.07322 0.00000 0.00000 0.00001 0.00001 2.07323 A31 2.13731 -0.00000 -0.00002 0.00000 -0.00002 2.13730 A32 2.07129 -0.00000 0.00002 -0.00001 0.00001 2.07130 A33 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06346 A34 2.08970 -0.00000 0.00000 0.00000 0.00000 2.08970 A35 2.12900 0.00000 -0.00000 0.00000 -0.00000 2.12900 A36 2.07938 -0.00000 0.00001 -0.00001 0.00000 2.07938 A37 2.06089 0.00000 -0.00001 0.00001 -0.00001 2.06089 A38 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A39 2.06952 0.00000 -0.00002 0.00001 -0.00001 2.06952 A40 2.04529 -0.00000 -0.00002 0.00000 -0.00001 2.04528 A41 2.08449 0.00000 -0.00000 0.00000 0.00000 2.08450 A42 2.15281 -0.00000 0.00002 -0.00001 0.00001 2.15282 A43 2.22981 0.00000 0.00001 -0.00000 0.00001 2.22982 A44 2.04139 0.00000 -0.00001 0.00001 -0.00000 2.04138 A45 2.01198 -0.00000 0.00000 -0.00001 -0.00000 2.01198 A46 1.96705 -0.00000 -0.00000 -0.00000 -0.00000 1.96704 A47 2.19069 -0.00000 -0.00001 0.00000 -0.00000 2.19069 A48 2.12414 0.00000 0.00001 0.00000 0.00001 2.12415 A49 1.95087 0.00000 0.00001 0.00000 0.00001 1.95088 A50 2.09830 -0.00000 -0.00000 -0.00000 -0.00000 2.09830 A51 2.23399 -0.00000 -0.00000 -0.00000 -0.00000 2.23399 A52 1.99503 -0.00000 -0.00000 -0.00000 -0.00001 1.99502 A53 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A54 2.18759 0.00000 0.00000 0.00001 0.00001 2.18760 A55 2.12236 -0.00000 0.00000 -0.00000 -0.00000 2.12236 A56 2.08014 0.00000 -0.00000 0.00000 -0.00000 2.08014 A57 2.08068 -0.00000 0.00000 -0.00000 0.00000 2.08069 A58 2.10480 -0.00000 -0.00000 0.00000 -0.00000 2.10480 A59 2.10972 -0.00000 0.00000 -0.00000 0.00000 2.10973 A60 2.06865 0.00000 -0.00000 0.00000 -0.00000 2.06865 A61 2.08927 0.00000 -0.00000 0.00000 -0.00000 2.08927 A62 2.09880 -0.00000 -0.00000 0.00000 -0.00000 2.09880 A63 2.09511 -0.00000 0.00000 -0.00000 0.00000 2.09512 A64 2.09730 -0.00000 0.00000 -0.00000 0.00000 2.09730 A65 2.09239 0.00000 -0.00000 0.00000 -0.00000 2.09239 A66 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A67 2.08827 0.00000 -0.00000 0.00000 -0.00000 2.08827 A68 2.09455 -0.00000 0.00000 -0.00000 0.00000 2.09455 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10604 -0.00000 0.00000 -0.00000 0.00000 2.10604 A71 2.07976 0.00000 -0.00000 0.00000 0.00000 2.07977 A72 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A73 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00686 -0.00000 0.00005 -0.00005 -0.00000 -0.00686 D2 3.08035 0.00000 0.00002 -0.00001 0.00001 3.08036 D3 0.00188 0.00000 -0.00005 0.00005 0.00000 0.00188 D4 3.13677 -0.00000 0.00000 0.00000 0.00000 3.13677 D5 -2.88429 -0.00000 -0.00009 -0.00002 -0.00012 -2.88441 D6 -0.78150 -0.00000 -0.00009 -0.00003 -0.00011 -0.78161 D7 1.29950 0.00000 -0.00010 0.00000 -0.00009 1.29941 D8 0.00207 -0.00000 0.00006 -0.00006 -0.00000 0.00207 D9 3.13601 -0.00000 0.00001 -0.00001 -0.00000 3.13600 D10 -0.00441 0.00000 -0.00005 0.00005 0.00001 -0.00440 D11 3.13915 -0.00000 -0.00001 0.00001 -0.00000 3.13915 D12 -0.00379 0.00000 0.00001 -0.00000 0.00001 -0.00379 D13 -3.11447 0.00000 -0.00001 0.00001 0.00000 -3.11447 D14 0.00105 0.00000 -0.00004 0.00004 -0.00000 0.00105 D15 -3.13303 -0.00000 0.00001 -0.00001 -0.00000 -3.13303 D16 0.00544 -0.00000 0.00003 -0.00004 -0.00001 0.00543 D17 -3.13802 0.00000 -0.00000 0.00001 0.00000 -3.13802 D18 3.11290 -0.00000 0.00004 -0.00004 -0.00000 3.11290 D19 -0.03056 0.00000 0.00001 -0.00000 0.00001 -0.03055 D20 1.78138 -0.00000 -0.00001 -0.00001 -0.00002 1.78136 D21 -0.33498 -0.00000 -0.00001 -0.00002 -0.00003 -0.33501 D22 -2.41218 0.00000 -0.00001 -0.00001 -0.00002 -2.41220 D23 -1.32270 -0.00000 -0.00003 -0.00000 -0.00003 -1.32273 D24 2.84412 -0.00000 -0.00003 -0.00001 -0.00003 2.84409 D25 0.76692 0.00000 -0.00002 -0.00000 -0.00002 0.76689 D26 0.01011 0.00000 -0.00003 0.00003 0.00000 0.01011 D27 -3.07946 -0.00000 -0.00000 -0.00001 -0.00001 -3.07947 D28 -0.00880 0.00000 -0.00000 0.00000 0.00000 -0.00880 D29 -3.14097 -0.00000 0.00001 -0.00001 -0.00000 -3.14097 D30 1.14140 0.00000 0.00005 -0.00000 0.00004 1.14144 D31 -0.97597 0.00000 0.00005 0.00000 0.00005 -0.97592 D32 -3.02540 -0.00000 0.00005 -0.00003 0.00002 -3.02538 D33 -3.05022 0.00000 0.00004 -0.00000 0.00004 -3.05018 D34 1.11559 0.00000 0.00005 0.00000 0.00005 1.11564 D35 -0.93383 -0.00000 0.00004 -0.00002 0.00002 -0.93381 D36 -0.96142 0.00000 0.00004 0.00000 0.00004 -0.96138 D37 -3.07880 0.00000 0.00004 0.00000 0.00005 -3.07875 D38 1.15496 -0.00000 0.00004 -0.00002 0.00002 1.15498 D39 -0.04176 0.00000 0.00004 -0.00006 -0.00002 -0.04178 D40 -3.12977 -0.00000 0.00004 -0.00007 -0.00003 -3.12980 D41 2.00300 0.00000 0.00003 -0.00006 -0.00004 2.00297 D42 -1.08500 0.00000 0.00003 -0.00007 -0.00004 -1.08504 D43 -2.18318 -0.00000 0.00004 -0.00006 -0.00003 -2.18320 D44 1.01200 -0.00000 0.00004 -0.00007 -0.00003 1.01197 D45 0.11247 0.00000 0.00010 -0.00000 0.00010 0.11257 D46 -3.02585 -0.00000 0.00008 -0.00001 0.00007 -3.02578 D47 -1.93067 0.00000 0.00010 0.00002 0.00012 -1.93055 D48 1.21419 0.00000 0.00008 0.00001 0.00010 1.21429 D49 2.25353 0.00000 0.00009 0.00001 0.00010 2.25363 D50 -0.88480 0.00000 0.00007 0.00000 0.00007 -0.88472 D51 -3.11163 -0.00000 0.00000 -0.00001 -0.00001 -3.11164 D52 -0.02674 0.00000 0.00003 -0.00000 0.00002 -0.02671 D53 -0.02144 -0.00000 0.00000 -0.00000 -0.00000 -0.02145 D54 3.06345 0.00000 0.00002 0.00001 0.00003 3.06348 D55 0.05207 0.00000 -0.00002 0.00006 0.00004 0.05210 D56 -3.12677 0.00000 0.00000 0.00002 0.00002 -3.12675 D57 -3.03693 0.00000 -0.00002 0.00005 0.00003 -3.03690 D58 0.06742 -0.00000 0.00000 0.00001 0.00001 0.06743 D59 3.13887 -0.00000 -0.00000 -0.00001 -0.00001 3.13887 D60 -0.05141 0.00000 -0.00001 0.00000 -0.00000 -0.05141 D61 0.05181 -0.00000 -0.00002 -0.00002 -0.00004 0.05177 D62 -3.13847 -0.00000 -0.00003 -0.00001 -0.00003 -3.13851 D63 -3.10967 0.00000 0.00000 0.00001 0.00001 -3.10966 D64 0.08193 0.00000 -0.00000 0.00002 0.00002 0.08195 D65 0.08132 -0.00000 0.00001 -0.00000 0.00001 0.08133 D66 -3.01026 0.00000 0.00000 0.00001 0.00001 -3.01024 D67 -0.03587 0.00000 -0.00001 0.00000 -0.00000 -0.03587 D68 3.05328 -0.00000 -0.00000 -0.00001 -0.00001 3.05327 D69 3.06531 -0.00000 0.00002 -0.00005 -0.00003 3.06528 D70 -0.03825 -0.00000 -0.00000 -0.00001 -0.00001 -0.03826 D71 0.07718 -0.00000 0.00002 -0.00007 -0.00005 0.07712 D72 -3.12339 -0.00000 -0.00002 -0.00003 -0.00004 -3.12343 D73 -3.06764 -0.00000 0.00004 -0.00006 -0.00002 -3.06766 D74 0.01498 -0.00000 0.00000 -0.00002 -0.00001 0.01496 D75 0.00347 -0.00000 0.00004 -0.00004 -0.00000 0.00347 D76 3.13509 -0.00000 0.00003 -0.00002 0.00000 3.13510 D77 -3.13077 0.00000 -0.00001 0.00001 -0.00000 -3.13077 D78 0.00085 0.00000 -0.00003 0.00003 0.00000 0.00085 D79 -3.08289 -0.00000 -0.00007 -0.00002 -0.00008 -3.08297 D80 0.05897 -0.00000 -0.00007 -0.00002 -0.00009 0.05889 D81 0.06923 -0.00000 -0.00005 -0.00004 -0.00009 0.06915 D82 -3.07209 -0.00000 -0.00005 -0.00004 -0.00009 -3.07218 D83 -3.13888 0.00000 -0.00001 0.00000 -0.00000 -3.13888 D84 0.00772 -0.00000 -0.00001 0.00000 -0.00001 0.00771 D85 0.00245 0.00000 -0.00001 0.00000 -0.00000 0.00244 D86 -3.13414 -0.00000 -0.00001 0.00000 -0.00001 -3.13415 D87 3.13910 0.00000 0.00001 -0.00000 0.00000 3.13911 D88 -0.00119 -0.00000 0.00000 -0.00000 0.00000 -0.00119 D89 -0.00223 -0.00000 0.00001 -0.00000 0.00000 -0.00223 D90 3.14066 -0.00000 0.00000 -0.00000 0.00000 3.14067 D91 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D92 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D93 3.13589 0.00000 0.00001 -0.00000 0.00001 3.13590 D94 -0.00417 0.00000 0.00001 -0.00000 0.00001 -0.00416 D95 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D96 3.14096 -0.00000 0.00000 -0.00000 0.00000 3.14096 D97 3.13900 -0.00000 0.00001 -0.00000 0.00000 3.13900 D98 -0.00217 -0.00000 0.00001 -0.00000 0.00000 -0.00216 D99 0.00128 0.00000 -0.00000 0.00000 -0.00000 0.00128 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14074 0.00000 -0.00001 0.00000 -0.00000 -3.14075 D102 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14066 -0.00000 0.00000 -0.00000 0.00000 3.14066 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.089001D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189687 5.354910 7.721919 2 9 0 -0.343379 7.430852 1.432585 3 9 0 2.933513 10.160849 4.812314 4 8 0 2.703072 5.928910 5.037069 5 1 0 1.756855 5.737547 4.979517 6 7 0 5.193830 6.071099 1.653465 7 7 0 4.919605 8.138452 2.532013 8 7 0 4.745681 7.190801 3.481143 9 7 0 1.869717 7.727532 8.747022 10 7 0 -0.082541 9.143703 15.958510 11 6 0 5.186110 7.416389 1.458513 12 6 0 4.908646 5.968550 2.939316 13 6 0 4.397012 7.547375 4.834069 14 6 0 2.891628 7.321246 5.128923 15 6 0 2.002125 8.103414 4.108292 16 6 0 1.187934 7.402443 3.212732 17 6 0 0.435447 8.118405 2.293061 18 6 0 0.421380 9.514417 2.275821 19 6 0 1.254711 10.208491 3.138941 20 6 0 2.034515 9.495919 4.011375 21 6 0 2.538311 7.843939 6.466860 22 6 0 2.189599 7.122520 7.591475 23 6 0 1.766513 5.502938 9.343697 24 6 0 1.638317 6.850061 9.728837 25 6 0 1.271903 7.319338 11.074184 26 6 0 1.091362 6.426581 12.139682 27 6 0 0.742990 6.891383 13.398321 28 6 0 0.570645 8.266510 13.607780 29 6 0 0.751003 9.168724 12.549221 30 6 0 1.098795 8.693458 11.295597 31 6 0 0.210550 8.750069 14.904345 32 1 0 5.388744 7.878546 0.501575 33 1 0 4.812386 5.058267 3.512967 34 1 0 1.161542 6.319853 3.175882 35 1 0 -0.285150 10.012366 1.611275 36 1 0 2.547786 8.921843 6.592265 37 1 0 1.621296 4.619833 9.951374 38 1 0 1.225026 5.359494 12.000411 39 1 0 0.605391 6.195871 14.218745 40 1 0 0.617521 10.232255 12.714287 41 1 0 1.239485 9.383211 10.471160 42 1 0 4.652254 8.595328 4.975095 43 1 0 4.973185 6.932304 5.529364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090957 0.000000 3 F 5.667110 5.441827 0.000000 4 O 2.793109 4.952676 4.244164 0.000000 5 H 2.802592 4.456343 4.580184 0.967087 0.000000 6 N 6.809107 5.705997 5.640338 4.203911 4.794442 7 N 6.491201 5.422955 3.637915 4.008791 4.664505 8 N 5.280888 5.491152 3.725205 2.861036 3.645566 9 N 2.604334 7.647666 4.747064 4.206338 4.262261 10 N 9.346626 14.628889 11.591758 11.720598 11.641459 11 C 7.242824 5.529568 4.884080 4.602622 5.193820 12 C 5.535574 5.656176 4.998464 3.044124 3.761590 13 C 4.244863 5.835664 2.995421 2.351611 3.204226 14 C 3.329088 4.913267 2.857506 1.408046 1.954005 15 C 4.543980 3.621206 2.365623 2.466256 2.533084 16 C 5.052590 2.348329 3.635177 2.791979 2.493407 17 C 6.339303 1.348970 4.093721 4.179185 3.825134 18 C 7.077315 2.374268 3.628014 5.068182 4.833034 19 C 6.740557 3.630540 2.370827 4.900556 4.860988 20 C 5.562389 4.070509 1.375439 3.771283 3.890984 21 C 2.809266 5.815385 2.874332 2.395576 2.694392 22 C 1.772417 6.666556 4.184326 2.865894 2.987933 23 C 1.682603 8.411551 6.602383 4.427826 4.370493 24 C 2.562657 8.549400 6.067211 4.898461 4.879322 25 C 3.992367 9.776605 7.074330 6.358325 6.315237 26 C 4.676690 10.849377 8.427847 7.300165 7.223961 27 C 6.056007 12.027056 9.444963 8.641691 8.557776 28 C 6.763289 12.238021 9.302252 9.136122 9.069161 29 C 6.318057 11.304755 8.099839 8.410672 8.371687 30 C 5.010701 10.047539 6.895823 7.027489 7.004521 31 C 8.187267 13.547527 10.547698 10.561002 10.486590 32 H 8.290722 5.824470 5.460727 5.620020 6.150322 33 H 4.968080 6.044755 5.590600 2.744104 3.456654 34 H 4.759690 2.556988 4.535532 2.448095 1.986599 35 H 8.071969 2.588347 4.541860 6.110659 5.812824 36 H 3.758638 6.099524 2.202759 3.376448 3.655991 37 H 2.415341 9.183220 7.670378 5.199453 5.097747 38 H 4.385896 10.882525 8.811394 7.141217 7.051150 39 H 6.739878 12.880653 10.470059 9.422033 9.321978 40 H 7.154296 11.663962 8.234689 9.044777 9.018158 41 H 4.968745 9.381525 5.957935 6.603305 6.611860 42 H 4.910152 6.233918 2.330542 3.303474 4.068202 43 H 3.878573 6.730379 3.885605 2.530330 3.474846 6 7 8 9 10 6 N 0.000000 7 N 2.262961 0.000000 8 N 2.189744 1.352457 0.000000 9 N 8.007000 6.935201 6.024013 0.000000 10 N 15.553627 14.363246 13.520734 7.604105 0.000000 11 C 1.359364 1.320910 2.082283 8.013591 15.523924 12 C 1.321083 2.207825 1.346860 6.786645 14.300103 13 C 3.595908 2.433503 1.441917 4.661639 12.098258 14 C 4.352219 3.394769 2.483890 3.781535 11.377477 15 C 4.510372 3.316259 2.958594 4.655817 12.077074 16 C 4.500110 3.863995 3.574129 5.585595 12.926754 17 C 5.219459 4.490564 4.566191 6.622954 13.713645 18 C 5.917773 4.710938 5.054856 6.867829 13.696983 19 C 5.902652 4.252630 4.627140 6.163113 12.933034 20 C 5.222107 3.514964 3.597935 5.057737 12.138369 21 C 5.776116 4.608723 3.770090 2.379013 9.932254 22 C 6.737273 5.838082 4.840769 1.343002 8.902532 23 C 8.438541 7.955311 6.789246 2.305535 7.773669 24 C 8.857770 8.013806 6.986093 1.336960 6.857913 25 C 10.280543 9.324450 8.350924 2.437148 5.386972 26 C 11.265760 10.482998 9.429124 3.715973 4.831589 27 C 12.586679 11.707944 10.698673 4.858317 3.508421 28 C 13.003820 11.899684 11.006219 5.060144 2.592692 29 C 12.167641 10.898769 10.104438 4.217259 3.509797 30 C 10.798925 9.576378 8.753481 2.832414 4.831256 31 C 14.408185 13.252316 12.389039 6.458409 1.162804 32 H 2.152140 2.100076 3.124796 8.966256 16.445438 33 H 2.151529 3.234395 2.133814 6.571119 13.983656 34 H 4.317288 4.224323 3.701052 5.789704 13.149808 35 H 6.749414 5.607921 6.063571 7.796332 14.374936 36 H 6.286496 4.767062 4.184057 2.555217 9.731104 37 H 9.150107 8.849092 7.631221 3.342150 7.710652 38 H 11.104822 10.536749 9.398224 4.075263 5.629966 39 H 13.377428 12.608163 11.551103 5.821018 3.491382 40 H 12.672790 11.250363 10.561397 4.856010 3.492852 41 H 10.215609 8.838709 8.121601 2.472068 5.649436 42 H 4.206930 2.499772 2.052637 4.766867 11.973070 43 H 3.976551 3.231374 2.076966 4.540619 11.799056 11 12 13 14 15 11 C 0.000000 12 C 2.089498 0.000000 13 C 3.469036 2.518838 0.000000 14 C 4.329620 3.269943 1.550566 0.000000 15 C 4.198939 3.791043 2.563477 1.563550 0.000000 16 C 4.366107 3.996811 3.598322 2.565337 1.398676 17 C 4.874227 5.004900 4.740970 3.835414 2.397867 18 C 5.269949 5.757513 5.120502 4.364895 2.801363 19 C 5.106424 5.600730 4.452982 3.869845 2.435081 20 C 4.557862 4.674642 3.170969 2.590899 1.396250 21 C 5.681301 4.645335 2.491732 1.479228 2.432626 22 C 6.832178 5.510666 3.557592 2.568365 3.623515 23 C 8.805173 7.148838 5.606781 4.726146 5.850424 24 C 9.016975 7.587470 5.661749 4.790826 5.770076 25 C 10.382272 9.012580 6.982646 6.161951 7.047812 26 C 11.481901 9.971368 8.096634 7.293293 8.254967 27 C 12.750528 11.295799 9.334271 8.554787 9.452993 28 C 13.024205 11.743721 9.598763 8.841465 9.608123 29 C 12.072475 10.948853 8.685950 7.940798 8.599388 30 C 10.728712 9.579535 7.344595 6.566969 7.267841 31 C 14.398796 13.151839 10.971937 10.236630 10.962786 32 H 1.081841 3.133873 4.456872 5.287582 4.952591 33 H 3.149792 1.080257 2.848421 3.379601 4.186275 34 H 4.510975 3.770963 3.837273 2.794701 2.181068 35 H 6.057815 6.715032 6.195581 5.450494 3.887264 36 H 5.965112 5.257341 2.898284 2.195793 2.671647 37 H 9.625866 7.860957 6.516280 5.671632 6.813367 38 H 11.447821 9.800175 8.136632 7.337805 8.391574 39 H 13.612353 12.074567 10.211517 9.440244 10.383200 40 H 12.469706 11.495347 9.142810 8.437019 8.972862 41 H 10.033546 9.047172 6.716924 5.959931 6.534952 42 H 3.747166 3.333181 1.087769 2.178705 2.831345 43 H 4.105059 2.764297 1.092577 2.155113 3.495446 16 17 18 19 20 16 C 0.000000 17 C 1.387311 0.000000 18 C 2.434305 1.396189 0.000000 19 C 2.807812 2.398992 1.386057 0.000000 20 C 2.395240 2.721611 2.369535 1.370034 0.000000 21 C 3.550745 4.681663 4.983644 4.279461 3.002042 22 C 4.500564 5.669394 6.091301 5.497480 4.298161 23 C 6.444502 7.637007 8.237489 7.804049 6.667037 24 C 6.554968 7.638479 8.007945 7.406277 6.312441 25 C 7.862340 8.856991 9.107852 8.444856 7.429828 26 C 8.980650 10.012414 10.357575 9.764367 8.739551 27 C 10.208104 11.177074 11.432137 10.794441 9.826820 28 C 10.449148 11.316496 11.401441 10.669388 9.784955 29 C 9.512134 10.314629 10.284499 9.480940 8.639981 30 C 8.185803 9.045240 9.082358 8.297630 7.387787 31 C 11.809539 12.629096 12.653391 11.901345 11.069776 32 H 5.022335 5.272770 5.522566 5.429048 5.117172 33 H 4.326887 5.478157 6.377205 6.270705 5.259062 34 H 1.083538 2.131050 3.400469 3.889929 3.398165 35 H 3.397991 2.138032 1.090302 2.177935 3.377579 36 H 3.947026 4.857020 4.848138 3.905503 2.693326 37 H 7.303425 8.502705 9.182095 8.819111 7.696138 38 H 9.022101 10.122631 10.605512 10.101450 9.032717 39 H 11.087267 12.080851 12.396775 11.801898 10.822343 40 H 9.930396 10.635012 10.464958 9.596554 8.848206 41 H 7.524020 8.314296 8.237117 7.378534 6.509500 42 H 4.065761 5.020182 5.102069 4.185338 2.931276 43 H 4.462728 5.698382 6.162125 5.502233 4.184758 21 22 23 24 25 21 C 0.000000 22 C 1.380870 0.000000 23 C 3.788423 2.423289 0.000000 24 C 3.526794 2.224065 1.406950 0.000000 25 C 4.806915 3.606961 2.557056 1.471203 0.000000 26 C 6.023576 4.730396 3.021006 2.508120 1.401747 27 C 7.223274 5.988787 4.406286 3.777357 2.421674 28 C 7.419098 6.334482 5.220138 4.265261 2.794281 29 C 6.476468 5.552996 4.974398 3.757404 2.422251 30 C 5.109851 4.168719 3.799365 2.478695 1.402567 31 C 8.799471 7.748783 6.624628 5.695124 4.224168 32 H 6.611414 7.814908 9.846177 10.013284 11.359628 33 H 4.653694 5.270140 6.593366 7.205712 8.649824 34 H 3.879287 4.604198 6.251023 6.591636 7.962056 35 H 6.020857 7.087904 9.183388 8.921587 9.961098 36 H 1.085216 2.089086 4.457541 3.867493 4.927829 37 H 4.835039 3.486478 1.081773 2.241367 2.944505 38 H 6.206236 4.845346 2.715126 2.748207 2.168198 39 H 8.157451 6.876707 5.059096 4.653404 3.405096 40 H 6.958724 6.195571 5.920093 4.625384 3.406353 41 H 4.482268 3.782331 4.074979 2.669636 2.150409 42 H 2.694199 3.883205 6.080713 5.893034 7.088993 43 H 2.763800 3.469414 5.184107 5.363178 6.677897 26 27 28 29 30 26 C 0.000000 27 C 1.386209 0.000000 28 C 2.410767 1.401625 0.000000 29 C 2.793370 2.430498 1.402521 0.000000 30 C 2.418939 2.792047 2.409859 1.385067 0.000000 31 C 3.717229 2.450779 1.429888 2.452340 3.716888 32 H 12.490846 13.743492 13.969152 12.973780 11.643824 33 H 9.494130 10.846221 11.410102 10.725883 9.358135 34 H 8.964710 10.246956 10.628412 9.805310 8.459770 35 H 11.207140 12.236505 12.153046 11.019256 9.871216 36 H 6.254705 7.328196 7.318196 6.226934 4.926770 37 H 2.886843 4.220522 5.269861 5.310238 4.321384 38 H 1.084406 2.129130 3.385645 3.877644 3.409987 39 H 2.147532 1.084327 2.159174 3.412677 3.876362 40 H 3.877867 3.412488 2.159787 1.084511 2.147605 41 H 3.398171 3.876079 3.395991 2.145450 1.084088 42 H 8.289435 9.441214 9.554628 8.539083 7.251582 43 H 7.682487 8.934019 9.296412 8.491571 7.166728 31 32 33 34 35 31 C 0.000000 32 H 15.330135 0.000000 33 H 12.828476 4.165891 0.000000 34 H 12.015290 5.239340 3.877356 0.000000 35 H 13.362067 6.162605 7.358288 4.263281 0.000000 36 H 8.636137 6.801178 5.434860 4.512615 5.833098 37 H 6.601589 10.682301 7.199191 7.000624 10.112922 38 H 4.577990 12.486208 9.219359 8.876859 11.483205 39 H 2.673925 14.624384 11.558833 11.057554 13.202537 40 H 2.675604 13.321218 11.359196 10.323954 11.141815 41 H 4.594857 10.902889 8.937964 7.912732 9.012098 42 H 10.878543 4.590051 3.830700 4.538726 6.140134 43 H 10.671328 5.132906 2.757486 4.521349 7.244880 36 37 38 39 40 36 H 0.000000 37 H 5.536179 0.000000 38 H 6.609694 2.214200 0.000000 39 H 8.328686 4.661160 2.450404 0.000000 40 H 6.551508 6.335656 4.962104 4.307660 0.000000 41 H 4.119507 4.806841 4.304545 4.960403 2.477768 42 H 2.674068 7.053695 8.459999 10.372057 8.879961 43 H 3.312187 6.011393 7.641784 9.753219 9.026883 41 42 43 41 H 0.000000 42 H 6.517245 0.000000 43 H 6.660991 1.782094 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149365 0.0583580 0.0551889 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6156094155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000054 -0.000022 0.000002 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3269 1808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2522 1377. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801582 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001228 0.000001285 -0.000001234 2 9 -0.000002022 0.000000871 -0.000000449 3 9 -0.000002217 -0.000002046 -0.000002434 4 8 0.000002694 0.000001103 -0.000001381 5 1 -0.000004159 0.000000383 0.000000662 6 7 -0.000002163 -0.000000530 -0.000002621 7 7 -0.000002139 0.000000615 0.000000059 8 7 0.000001087 -0.000000528 -0.000003298 9 7 -0.000000100 0.000000761 0.000002162 10 7 0.000003188 -0.000000530 -0.000001187 11 6 -0.000001136 -0.000002434 0.000001570 12 6 -0.000001918 0.000000380 0.000001530 13 6 0.000000058 0.000000401 0.000000178 14 6 -0.000007550 -0.000000811 -0.000000021 15 6 0.000001869 -0.000000354 -0.000000271 16 6 -0.000000624 -0.000000610 0.000000295 17 6 0.000000009 0.000005240 0.000002828 18 6 -0.000001159 -0.000002134 -0.000000736 19 6 -0.000002311 -0.000000616 -0.000001333 20 6 0.000004725 0.000002381 0.000004772 21 6 0.000002095 -0.000000239 -0.000000622 22 6 0.000001975 -0.000002408 -0.000000771 23 6 0.000001212 -0.000002087 -0.000000168 24 6 -0.000000701 0.000002338 0.000000588 25 6 0.000001715 0.000000809 -0.000001240 26 6 0.000000335 0.000000888 0.000001052 27 6 0.000001600 0.000000977 -0.000001104 28 6 0.000002330 -0.000000628 -0.000001220 29 6 0.000001801 -0.000001263 0.000001301 30 6 0.000001771 -0.000000617 -0.000000117 31 6 0.000001527 0.000001688 0.000004092 32 1 -0.000001370 -0.000000770 -0.000001033 33 1 -0.000001641 -0.000001625 -0.000001196 34 1 -0.000001667 0.000000266 -0.000000691 35 1 -0.000000373 0.000002055 0.000000778 36 1 -0.000000570 0.000000035 0.000000899 37 1 -0.000000643 -0.000000361 0.000000236 38 1 0.000000682 -0.000000795 -0.000000221 39 1 0.000001290 -0.000000204 0.000000792 40 1 0.000002293 0.000000546 0.000000812 41 1 0.000001533 0.000000286 0.000000202 42 1 -0.000000094 0.000000085 -0.000000540 43 1 -0.000000007 -0.000001802 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007550 RMS 0.000001745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004019 RMS 0.000000786 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.19D-09 DEPred=-1.09D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.04D-04 DXMaxT set to 1.40D-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 --- 0.00035 0.00305 0.00421 0.00741 0.01104 Eigenvalues --- 0.01179 0.01498 0.01537 0.01706 0.01786 Eigenvalues --- 0.01808 0.01862 0.01993 0.02061 0.02064 Eigenvalues --- 0.02090 0.02127 0.02131 0.02146 0.02169 Eigenvalues --- 0.02172 0.02193 0.02200 0.02207 0.02250 Eigenvalues --- 0.02290 0.02318 0.02383 0.02442 0.02501 Eigenvalues --- 0.02513 0.02719 0.04004 0.04616 0.04823 Eigenvalues --- 0.05522 0.06306 0.06615 0.07288 0.07441 Eigenvalues --- 0.08044 0.08470 0.09438 0.11899 0.12980 Eigenvalues --- 0.15556 0.15826 0.15869 0.15975 0.16001 Eigenvalues --- 0.16004 0.16006 0.16012 0.16065 0.16144 Eigenvalues --- 0.16317 0.17469 0.19620 0.21802 0.22056 Eigenvalues --- 0.22340 0.23013 0.23600 0.23775 0.23842 Eigenvalues --- 0.23896 0.24089 0.24292 0.24789 0.24996 Eigenvalues --- 0.25080 0.25141 0.25196 0.25840 0.26596 Eigenvalues --- 0.27492 0.28159 0.31562 0.33236 0.34376 Eigenvalues --- 0.34634 0.34766 0.34970 0.35216 0.35322 Eigenvalues --- 0.35362 0.35439 0.35461 0.35530 0.35739 Eigenvalues --- 0.35828 0.35978 0.36404 0.37023 0.38972 Eigenvalues --- 0.39940 0.41160 0.41259 0.41694 0.42367 Eigenvalues --- 0.43117 0.44464 0.45153 0.45547 0.46346 Eigenvalues --- 0.46484 0.46621 0.46848 0.47011 0.48551 Eigenvalues --- 0.48962 0.50254 0.51488 0.52077 0.52544 Eigenvalues --- 0.53910 0.54200 0.55324 0.55898 0.57239 Eigenvalues --- 0.60098 0.66463 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.29460738D-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= 3.48851184D-04 Quartic linear search produced a step of 0.20772. Iteration 1 RMS(Cart)= 0.00024544 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 3.34938 -0.00000 0.00000 -0.00000 0.00000 3.34938 R2 3.17966 0.00000 -0.00000 -0.00000 -0.00000 3.17966 R3 2.54918 0.00000 -0.00000 0.00000 0.00000 2.54919 R4 2.59920 -0.00000 0.00000 -0.00001 -0.00001 2.59920 R5 1.82753 0.00000 0.00000 0.00000 0.00000 1.82754 R6 2.66082 -0.00000 0.00000 0.00000 0.00000 2.66082 R7 2.56883 -0.00000 0.00000 -0.00000 0.00000 2.56883 R8 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R9 2.55577 -0.00000 0.00000 -0.00000 -0.00000 2.55577 R10 2.49616 0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.54520 -0.00000 -0.00000 -0.00000 -0.00000 2.54519 R12 2.72483 -0.00000 0.00000 0.00000 0.00000 2.72483 R13 2.53791 0.00000 -0.00000 0.00000 0.00000 2.53791 R14 2.52649 -0.00000 0.00000 -0.00000 -0.00000 2.52649 R15 2.19738 -0.00000 0.00000 -0.00000 -0.00000 2.19738 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.93015 0.00000 0.00000 0.00001 0.00001 2.93015 R19 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95468 -0.00000 -0.00001 -0.00001 -0.00002 2.95466 R22 2.79534 -0.00000 0.00000 -0.00000 0.00000 2.79534 R23 2.64311 0.00000 -0.00000 0.00000 -0.00000 2.64311 R24 2.63853 0.00000 0.00000 0.00000 0.00000 2.63853 R25 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R26 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R27 2.63842 -0.00000 -0.00000 -0.00001 -0.00001 2.63841 R28 2.61927 -0.00000 0.00000 -0.00000 0.00000 2.61927 R29 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R30 2.58899 0.00000 -0.00000 0.00000 0.00000 2.58899 R31 2.60947 -0.00000 -0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R33 2.65875 0.00000 0.00000 0.00000 0.00000 2.65875 R34 2.04425 0.00000 0.00000 0.00000 0.00000 2.04426 R35 2.78017 -0.00000 -0.00000 -0.00001 -0.00001 2.78016 R36 2.64892 0.00000 -0.00000 0.00000 0.00000 2.64892 R37 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R38 2.61956 -0.00000 0.00000 0.00000 0.00000 2.61956 R39 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R40 2.64869 -0.00000 -0.00000 -0.00000 -0.00000 2.64869 R41 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R42 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R43 2.70210 0.00000 0.00000 0.00000 0.00000 2.70210 R44 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R45 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55398 0.00000 -0.00000 0.00000 0.00000 1.55398 A2 1.90771 -0.00000 -0.00000 -0.00001 -0.00001 1.90769 A3 1.78768 -0.00000 0.00000 -0.00000 -0.00000 1.78768 A4 1.78570 -0.00000 0.00000 -0.00000 -0.00000 1.78570 A5 1.91557 0.00000 -0.00000 0.00000 0.00000 1.91557 A6 2.11331 0.00000 0.00000 0.00000 0.00000 2.11331 A7 2.25381 -0.00000 0.00000 -0.00001 -0.00001 2.25380 A8 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A9 2.01039 0.00000 -0.00000 0.00000 0.00000 2.01039 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12132 -0.00000 0.00000 0.00000 0.00000 2.12133 A12 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A13 2.21619 -0.00000 0.00000 -0.00000 -0.00000 2.21619 A14 2.14157 0.00000 -0.00000 0.00000 0.00000 2.14157 A15 1.95748 0.00000 0.00000 0.00000 0.00000 1.95749 A16 1.87879 0.00000 -0.00000 0.00000 0.00000 1.87879 A17 1.90749 -0.00000 0.00000 -0.00001 -0.00001 1.90749 A18 1.92160 -0.00000 0.00000 -0.00000 0.00000 1.92160 A19 1.88480 0.00000 0.00000 0.00000 0.00000 1.88481 A20 1.91357 0.00000 -0.00000 0.00000 0.00000 1.91357 A21 1.83570 0.00000 -0.00000 -0.00000 -0.00001 1.83569 A22 1.95617 -0.00000 -0.00000 -0.00001 -0.00001 1.95616 A23 1.95674 0.00000 -0.00000 -0.00000 -0.00000 1.95674 A24 1.93397 -0.00000 0.00000 -0.00001 -0.00001 1.93396 A25 1.93088 -0.00000 -0.00000 -0.00003 -0.00003 1.93085 A26 1.85226 0.00000 0.00000 0.00004 0.00005 1.85231 A27 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A28 2.13060 0.00000 -0.00000 0.00000 0.00000 2.13060 A29 2.05882 -0.00000 -0.00000 -0.00000 -0.00000 2.05882 A30 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A31 2.13730 0.00000 -0.00000 -0.00000 -0.00000 2.13729 A32 2.07130 -0.00000 0.00000 -0.00000 0.00000 2.07131 A33 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 A34 2.08970 -0.00000 0.00000 -0.00000 -0.00000 2.08970 A35 2.12900 0.00000 -0.00000 0.00000 0.00000 2.12900 A36 2.07938 -0.00000 0.00000 -0.00001 -0.00001 2.07938 A37 2.06089 0.00000 -0.00000 0.00001 0.00001 2.06089 A38 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A39 2.06952 0.00000 -0.00000 0.00001 0.00001 2.06953 A40 2.04528 0.00000 -0.00000 0.00000 -0.00000 2.04528 A41 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A42 2.15282 -0.00000 0.00000 -0.00001 -0.00000 2.15282 A43 2.22982 -0.00000 0.00000 -0.00000 -0.00000 2.22982 A44 2.04138 0.00000 -0.00000 0.00001 0.00001 2.04139 A45 2.01198 -0.00000 -0.00000 -0.00001 -0.00001 2.01197 A46 1.96704 0.00000 -0.00000 0.00000 0.00000 1.96704 A47 2.19069 0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12415 -0.00000 0.00000 -0.00000 0.00000 2.12415 A49 1.95088 -0.00000 0.00000 -0.00000 0.00000 1.95088 A50 2.09830 0.00000 -0.00000 0.00001 0.00001 2.09831 A51 2.23399 0.00000 -0.00000 -0.00001 -0.00001 2.23398 A52 1.99502 0.00000 -0.00000 0.00000 0.00000 1.99502 A53 2.10053 -0.00000 -0.00000 0.00000 0.00000 2.10053 A54 2.18760 0.00000 0.00000 -0.00000 -0.00000 2.18759 A55 2.12236 -0.00000 -0.00000 -0.00001 -0.00001 2.12236 A56 2.08014 0.00000 -0.00000 0.00000 0.00000 2.08014 A57 2.08069 -0.00000 0.00000 0.00000 0.00000 2.08069 A58 2.10480 0.00000 -0.00000 -0.00000 -0.00000 2.10480 A59 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10972 A60 2.06865 0.00000 -0.00000 0.00001 0.00001 2.06865 A61 2.08927 0.00000 -0.00000 -0.00000 -0.00000 2.08927 A62 2.09880 -0.00000 -0.00000 0.00000 0.00000 2.09880 A63 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A64 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A65 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A66 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A67 2.08827 0.00000 -0.00000 0.00000 0.00000 2.08827 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A71 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 A72 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A73 3.14198 0.00000 -0.00000 0.00000 0.00000 3.14198 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00686 -0.00000 -0.00000 -0.00001 -0.00001 -0.00687 D2 3.08036 0.00000 0.00000 -0.00000 -0.00000 3.08035 D3 0.00188 0.00000 0.00000 0.00000 0.00000 0.00189 D4 3.13677 -0.00000 0.00000 -0.00003 -0.00003 3.13674 D5 -2.88441 -0.00000 -0.00002 -0.00005 -0.00007 -2.88448 D6 -0.78161 -0.00000 -0.00002 -0.00006 -0.00009 -0.78170 D7 1.29941 0.00000 -0.00002 -0.00001 -0.00003 1.29937 D8 0.00207 -0.00000 -0.00000 -0.00000 -0.00000 0.00207 D9 3.13600 -0.00000 -0.00000 0.00000 0.00000 3.13600 D10 -0.00440 0.00000 0.00000 -0.00001 -0.00001 -0.00441 D11 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D12 -0.00379 -0.00000 0.00000 -0.00001 -0.00001 -0.00380 D13 -3.11447 0.00000 0.00000 -0.00000 -0.00000 -3.11447 D14 0.00105 0.00000 -0.00000 0.00001 0.00001 0.00106 D15 -3.13303 0.00000 -0.00000 0.00001 0.00001 -3.13303 D16 0.00543 0.00000 -0.00000 0.00002 0.00001 0.00545 D17 -3.13802 0.00000 0.00000 0.00001 0.00001 -3.13801 D18 3.11290 -0.00000 -0.00000 0.00000 -0.00000 3.11290 D19 -0.03055 -0.00000 0.00000 -0.00001 -0.00001 -0.03055 D20 1.78136 -0.00000 -0.00000 -0.00002 -0.00003 1.78133 D21 -0.33501 -0.00000 -0.00001 -0.00003 -0.00003 -0.33504 D22 -2.41220 -0.00000 -0.00000 -0.00002 -0.00003 -2.41223 D23 -1.32273 0.00000 -0.00001 -0.00001 -0.00001 -1.32274 D24 2.84409 0.00000 -0.00001 -0.00001 -0.00001 2.84407 D25 0.76689 0.00000 -0.00001 -0.00001 -0.00001 0.76688 D26 0.01011 0.00000 0.00000 0.00002 0.00002 0.01012 D27 -3.07947 -0.00000 -0.00000 0.00001 0.00001 -3.07946 D28 -0.00880 0.00000 0.00000 -0.00001 -0.00001 -0.00881 D29 -3.14097 -0.00000 -0.00000 -0.00001 -0.00001 -3.14098 D30 1.14144 -0.00000 0.00001 -0.00006 -0.00005 1.14139 D31 -0.97592 0.00000 0.00001 -0.00005 -0.00004 -0.97596 D32 -3.02538 -0.00000 0.00000 -0.00008 -0.00007 -3.02545 D33 -3.05018 -0.00000 0.00001 -0.00006 -0.00005 -3.05022 D34 1.11564 0.00000 0.00001 -0.00004 -0.00003 1.11561 D35 -0.93381 -0.00000 0.00000 -0.00007 -0.00007 -0.93388 D36 -0.96138 0.00000 0.00001 -0.00005 -0.00005 -0.96143 D37 -3.07875 0.00000 0.00001 -0.00004 -0.00003 -3.07878 D38 1.15498 -0.00000 0.00000 -0.00007 -0.00007 1.15491 D39 -0.04178 0.00000 -0.00000 -0.00003 -0.00004 -0.04182 D40 -3.12980 0.00000 -0.00001 -0.00003 -0.00004 -3.12984 D41 2.00297 0.00000 -0.00001 -0.00005 -0.00005 2.00292 D42 -1.08504 0.00000 -0.00001 -0.00005 -0.00005 -1.08510 D43 -2.18320 -0.00000 -0.00001 -0.00006 -0.00006 -2.18327 D44 1.01197 -0.00000 -0.00001 -0.00006 -0.00006 1.01190 D45 0.11257 -0.00000 0.00002 0.00007 0.00009 0.11266 D46 -3.02578 -0.00000 0.00001 0.00004 0.00005 -3.02573 D47 -1.93055 0.00000 0.00003 0.00009 0.00012 -1.93043 D48 1.21429 0.00000 0.00002 0.00006 0.00008 1.21437 D49 2.25363 0.00000 0.00002 0.00009 0.00011 2.25374 D50 -0.88472 0.00000 0.00002 0.00006 0.00007 -0.88465 D51 -3.11164 -0.00000 -0.00000 -0.00001 -0.00001 -3.11165 D52 -0.02671 -0.00000 0.00001 -0.00000 0.00000 -0.02671 D53 -0.02145 -0.00000 -0.00000 -0.00001 -0.00001 -0.02146 D54 3.06348 -0.00000 0.00001 -0.00000 0.00000 3.06348 D55 0.05210 0.00000 0.00001 0.00001 0.00001 0.05212 D56 -3.12675 0.00000 0.00000 0.00001 0.00002 -3.12673 D57 -3.03690 0.00000 0.00001 0.00000 0.00001 -3.03689 D58 0.06743 0.00000 0.00000 0.00001 0.00001 0.06744 D59 3.13887 -0.00000 -0.00000 -0.00001 -0.00001 3.13886 D60 -0.05141 0.00000 -0.00000 0.00001 0.00001 -0.05141 D61 0.05177 -0.00000 -0.00001 -0.00001 -0.00002 0.05175 D62 -3.13851 0.00000 -0.00001 0.00000 -0.00001 -3.13851 D63 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D64 0.08195 0.00000 0.00000 0.00000 0.00001 0.08196 D65 0.08133 -0.00000 0.00000 -0.00001 -0.00001 0.08132 D66 -3.01024 -0.00000 0.00000 -0.00001 -0.00001 -3.01025 D67 -0.03587 0.00000 -0.00000 0.00001 0.00001 -0.03586 D68 3.05327 0.00000 -0.00000 0.00001 0.00001 3.05328 D69 3.06528 -0.00000 -0.00001 -0.00000 -0.00001 3.06527 D70 -0.03826 -0.00000 -0.00000 -0.00001 -0.00001 -0.03827 D71 0.07712 -0.00000 -0.00001 -0.00007 -0.00008 0.07704 D72 -3.12343 -0.00000 -0.00001 -0.00006 -0.00007 -3.12351 D73 -3.06766 -0.00000 -0.00001 -0.00004 -0.00004 -3.06771 D74 0.01496 -0.00000 -0.00000 -0.00003 -0.00003 0.01493 D75 0.00347 -0.00000 -0.00000 0.00001 0.00000 0.00347 D76 3.13510 -0.00000 0.00000 -0.00000 0.00000 3.13510 D77 -3.13077 0.00000 -0.00000 0.00004 0.00004 -3.13073 D78 0.00085 0.00000 0.00000 0.00004 0.00004 0.00089 D79 -3.08297 -0.00000 -0.00002 0.00030 0.00029 -3.08269 D80 0.05889 -0.00000 -0.00002 0.00030 0.00028 0.05916 D81 0.06915 -0.00000 -0.00002 0.00031 0.00029 0.06944 D82 -3.07218 -0.00000 -0.00002 0.00030 0.00028 -3.07190 D83 -3.13888 0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00771 0.00000 -0.00000 0.00002 0.00002 0.00773 D85 0.00244 -0.00000 -0.00000 0.00001 0.00001 0.00245 D86 -3.13415 0.00000 -0.00000 0.00003 0.00003 -3.13412 D87 3.13911 -0.00000 0.00000 -0.00000 0.00000 3.13911 D88 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00118 D89 -0.00223 -0.00000 0.00000 -0.00001 -0.00001 -0.00223 D90 3.14067 0.00000 0.00000 -0.00001 -0.00001 3.14066 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D93 3.13590 0.00000 0.00000 -0.00003 -0.00003 3.13587 D94 -0.00416 0.00000 0.00000 -0.00002 -0.00002 -0.00418 D95 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13900 -0.00000 0.00000 -0.00001 -0.00001 3.13899 D98 -0.00216 -0.00000 0.00000 -0.00001 -0.00001 -0.00217 D99 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14075 0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D102 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 D104 3.14066 -0.00000 0.00000 0.00000 0.00000 3.14066 D105 -3.14051 -0.00000 -0.00000 0.00001 0.00001 -3.14051 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 0.001400 0.000006 NO RMS Displacement 0.000245 0.000004 NO Predicted change in Energy=-4.678974D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189514 5.354941 7.721869 2 9 0 -0.343160 7.430999 1.432238 3 9 0 2.933410 10.160904 4.812350 4 8 0 2.702868 5.928966 5.037019 5 1 0 1.756640 5.737643 4.979467 6 7 0 5.193915 6.070923 1.653678 7 7 0 4.919645 8.138326 2.532096 8 7 0 4.745649 7.190725 3.481265 9 7 0 1.869616 7.727555 8.747017 10 7 0 -0.082309 9.143610 15.958623 11 6 0 5.186225 7.416203 1.458655 12 6 0 4.908631 5.968444 2.939514 13 6 0 4.396884 7.547369 4.834148 14 6 0 2.891465 7.321298 5.128897 15 6 0 2.002078 8.103488 4.108200 16 6 0 1.187974 7.402545 3.212540 17 6 0 0.435574 8.118532 2.292816 18 6 0 0.421508 9.514540 2.275606 19 6 0 1.254757 10.208587 3.138827 20 6 0 2.034483 9.495997 4.011317 21 6 0 2.538123 7.843982 6.466831 22 6 0 2.189448 7.122553 7.591450 23 6 0 1.766418 5.502952 9.343668 24 6 0 1.638257 6.850074 9.728833 25 6 0 1.271912 7.319333 11.074201 26 6 0 1.091749 6.426584 12.139770 27 6 0 0.743435 6.891362 13.398434 28 6 0 0.570772 8.266456 13.607847 29 6 0 0.750758 9.168661 12.549218 30 6 0 1.098496 8.693420 11.295568 31 6 0 0.210735 8.749993 14.904439 32 1 0 5.388937 7.878305 0.501707 33 1 0 4.812316 5.058191 3.513204 34 1 0 1.161580 6.319955 3.175665 35 1 0 -0.284952 10.012510 1.611001 36 1 0 2.547579 8.921885 6.592247 37 1 0 1.621186 4.619846 9.951338 38 1 0 1.225687 5.359525 12.000534 39 1 0 0.606132 6.195858 14.218915 40 1 0 0.617030 10.232167 12.714251 41 1 0 1.238899 9.383167 10.471077 42 1 0 4.652149 8.595321 4.975151 43 1 0 4.972988 6.932307 5.529510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091115 0.000000 3 F 5.667095 5.441824 0.000000 4 O 2.793108 4.952660 4.244164 0.000000 5 H 2.802607 4.456394 4.580169 0.967090 0.000000 6 N 6.808965 5.705966 5.640482 4.203864 4.794456 7 N 6.491116 5.422834 3.638064 4.008742 4.664494 8 N 5.280782 5.491104 3.725314 2.861008 3.645577 9 N 2.604335 7.647897 4.747047 4.206343 4.262270 10 N 9.346620 14.629318 11.591758 11.720604 11.641486 11 C 7.242715 5.529468 4.884243 4.602567 5.193816 12 C 5.535422 5.656170 4.998573 3.044089 3.761612 13 C 4.244779 5.835628 2.995463 2.351612 3.204233 14 C 3.329083 4.913260 2.857503 1.408048 1.954001 15 C 4.544034 3.621209 2.365622 2.466244 2.533094 16 C 5.052703 2.348331 3.635173 2.791964 2.493453 17 C 6.339429 1.348971 4.093717 4.179172 3.825172 18 C 7.077421 2.374265 3.628016 5.068170 4.833052 19 C 6.740618 3.630535 2.370828 4.900543 4.860986 20 C 5.562425 4.070510 1.375436 3.771275 3.890981 21 C 2.809265 5.815452 2.874316 2.395577 2.694370 22 C 1.772417 6.666719 4.184310 2.865897 2.987934 23 C 1.682602 8.411802 6.602365 4.427826 4.370517 24 C 2.562658 8.549677 6.067192 4.898464 4.879343 25 C 3.992363 9.776932 7.074312 6.358327 6.315259 26 C 4.676682 10.849841 8.427808 7.300164 7.224033 27 C 6.055999 12.027541 9.444932 8.641692 8.557842 28 C 6.763282 12.238412 9.302245 9.136125 9.069185 29 C 6.318052 11.305016 8.099855 8.410677 8.371667 30 C 5.010697 10.047754 6.895835 7.027492 7.004491 31 C 8.187262 13.547943 10.547696 10.561008 10.486617 32 H 8.290621 5.824338 5.460908 5.619960 6.150313 33 H 4.967897 6.044797 5.590684 2.744090 3.456694 34 H 4.759818 2.556990 4.535527 2.448077 1.986677 35 H 8.072090 2.588348 4.541861 6.110647 5.812843 36 H 3.758636 6.099575 2.202741 3.376450 3.655959 37 H 2.415346 9.183480 7.670362 5.199458 5.097776 38 H 4.385882 10.883068 8.811331 7.141209 7.051260 39 H 6.739870 12.881220 10.470018 9.422035 9.322072 40 H 7.154294 11.664147 8.234727 9.044785 9.018111 41 H 4.968745 9.381604 5.957973 6.603310 6.611784 42 H 4.910101 6.233859 2.330584 3.303479 4.068207 43 H 3.878433 6.730362 3.885620 2.530353 3.474861 6 7 8 9 10 6 N 0.000000 7 N 2.262962 0.000000 8 N 2.189743 1.352457 0.000000 9 N 8.006926 6.935175 6.023944 0.000000 10 N 15.553501 14.363208 13.520629 7.604109 0.000000 11 C 1.359364 1.320909 2.082281 8.013554 15.523866 12 C 1.321084 2.207826 1.346859 6.786544 14.299942 13 C 3.595907 2.433506 1.441918 4.661555 12.098144 14 C 4.352225 3.394764 2.483896 3.781536 11.377482 15 C 4.510413 3.316250 2.958609 4.655910 12.077212 16 C 4.500093 3.863903 3.574092 5.585760 12.927009 17 C 5.219484 4.490495 4.566179 6.623146 13.713981 18 C 5.917868 4.710944 5.054891 6.868005 13.697312 19 C 5.902788 4.252706 4.627211 6.163227 12.933255 20 C 5.222223 3.515043 3.598008 5.057809 12.138497 21 C 5.776107 4.608734 3.770083 2.379013 9.932260 22 C 6.737201 5.838050 4.840706 1.343003 8.902535 23 C 8.438381 7.955221 6.789121 2.305536 7.773661 24 C 8.857647 8.013746 6.985989 1.336960 6.857910 25 C 10.280414 9.324391 8.350813 2.437146 5.386972 26 C 11.265540 10.482855 9.428924 3.715962 4.831591 27 C 12.586469 11.707816 10.698485 4.858311 3.508424 28 C 13.003691 11.899637 11.006110 5.060146 2.592694 29 C 12.167597 10.898804 10.104413 4.217269 3.509796 30 C 10.798889 9.576416 8.753465 2.832425 4.831258 31 C 14.408059 13.252277 12.388934 6.458414 1.162803 32 H 2.152138 2.100078 3.124795 8.966241 16.445418 33 H 2.151531 3.234397 2.133815 6.570980 13.983434 34 H 4.317197 4.224181 3.700970 5.789872 13.150068 35 H 6.749513 5.607925 6.063605 7.796532 14.375336 36 H 6.286537 4.767125 4.184093 2.555209 9.731108 37 H 9.149928 8.848993 7.631091 3.342150 7.710629 38 H 11.104520 10.536525 9.397945 4.075240 5.629975 39 H 13.377165 12.607985 11.550865 5.821009 3.491385 40 H 12.672810 11.250464 10.561434 4.856026 3.492847 41 H 10.215657 8.838831 8.121673 2.472092 5.649436 42 H 4.206932 2.499783 2.052639 4.766811 11.972985 43 H 3.976540 3.231380 2.076963 4.540450 11.798825 11 12 13 14 15 11 C 0.000000 12 C 2.089499 0.000000 13 C 3.469037 2.518835 0.000000 14 C 4.329619 3.269950 1.550571 0.000000 15 C 4.198956 3.791080 2.563467 1.563539 0.000000 16 C 4.366040 3.996808 3.598290 2.565328 1.398676 17 C 4.874195 5.004932 4.740947 3.835406 2.397870 18 C 5.270005 5.757590 5.120499 4.364891 2.801369 19 C 5.106547 5.600834 4.452995 3.869836 2.435080 20 C 4.557971 4.674732 3.170985 2.590892 1.396251 21 C 5.681308 4.645311 2.491711 1.479229 2.432659 22 C 6.832135 5.510574 3.557520 2.568364 3.623585 23 C 8.805057 7.148662 5.606670 4.726140 5.850508 24 C 9.016896 7.587323 5.661641 4.790824 5.770176 25 C 10.382194 9.012423 6.982529 6.161948 7.047923 26 C 11.481737 9.971118 8.096430 7.293273 8.255109 27 C 12.750379 11.295559 9.334079 8.554772 9.453142 28 C 13.024139 11.743560 9.598646 8.841466 9.608251 29 C 12.072492 10.948777 8.685915 7.940815 8.599488 30 C 10.728730 9.579471 7.344572 6.566984 7.267925 31 C 14.398736 13.151679 10.971823 10.236635 10.962922 32 H 1.081841 3.133873 4.456875 5.287581 4.952606 33 H 3.149793 1.080258 2.848418 3.379613 4.186322 34 H 4.510836 3.770904 3.837226 2.794692 2.181065 35 H 6.057871 6.715112 6.195578 5.450490 3.887271 36 H 5.965173 5.257360 2.898298 2.195798 2.671673 37 H 9.625735 7.860769 6.516174 5.671630 6.813450 38 H 11.447575 9.799844 8.136353 7.337763 8.391725 39 H 13.612153 12.074274 10.211279 9.440221 10.383365 40 H 12.469788 11.495332 9.142836 8.437049 8.972945 41 H 10.033647 9.047194 6.716993 5.959964 6.535001 42 H 3.747172 3.333179 1.087771 2.178711 2.831321 43 H 4.105056 2.764282 1.092578 2.155120 3.495439 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434305 1.396185 0.000000 19 C 2.807805 2.398985 1.386058 0.000000 20 C 2.395238 2.721611 2.369540 1.370035 0.000000 21 C 3.550800 4.681720 4.983693 4.279486 3.002059 22 C 4.500689 5.669530 6.091421 5.497554 4.298209 23 C 6.444671 7.637206 8.237664 7.804156 6.667101 24 C 6.555155 7.638703 8.008148 7.406407 6.312519 25 C 7.862550 8.857252 9.108095 8.445013 7.429920 26 C 8.980935 10.012780 10.357916 9.764584 8.739668 27 C 10.208397 11.177454 11.432498 10.794673 9.826948 28 C 10.449387 11.316806 11.401740 10.669587 9.785071 29 C 9.512302 10.314839 10.284704 9.481082 8.640073 30 C 8.185946 9.045413 9.082525 8.297745 7.387863 31 C 11.809789 12.629424 12.653710 11.901559 11.069900 32 H 5.022256 5.272721 5.522621 5.429186 5.117290 33 H 4.326921 5.478221 6.377295 6.270803 5.259144 34 H 1.083539 2.131053 3.400468 3.889923 3.398163 35 H 3.397993 2.138032 1.090303 2.177935 3.377585 36 H 3.947067 4.857062 4.848175 3.905522 2.693339 37 H 7.303594 8.502908 9.182272 8.819218 7.696202 38 H 9.022427 10.123052 10.605898 10.101688 9.032837 39 H 11.087602 12.081291 12.397191 11.802163 10.822484 40 H 9.930521 10.635163 10.465109 9.596666 8.848287 41 H 7.524083 8.314361 8.237180 7.378581 6.509546 42 H 4.065713 5.020135 5.102042 4.185330 2.931275 43 H 4.462713 5.698373 6.162126 5.502238 4.184762 21 22 23 24 25 21 C 0.000000 22 C 1.380869 0.000000 23 C 3.788421 2.423289 0.000000 24 C 3.526792 2.224065 1.406952 0.000000 25 C 4.806912 3.606959 2.557053 1.471200 0.000000 26 C 6.023558 4.730384 3.021003 2.508113 1.401748 27 C 7.223261 5.988779 4.406280 3.777351 2.421674 28 C 7.419101 6.334482 5.220129 4.265256 2.794279 29 C 6.476487 5.553004 4.974388 3.757402 2.422249 30 C 5.109870 4.168728 3.799357 2.478694 1.402566 31 C 8.799478 7.748786 6.624621 5.695121 4.224169 32 H 6.611431 7.814879 9.846076 10.013227 11.359576 33 H 4.653654 5.270020 6.593149 7.205521 8.649618 34 H 3.879343 4.604328 6.251207 6.591833 7.962274 35 H 6.020910 7.088037 9.183592 8.921823 9.961385 36 H 1.085216 2.089081 4.457536 3.867485 4.927820 37 H 4.835040 3.486480 1.081773 2.241366 2.944495 38 H 6.206197 4.845320 2.715124 2.748195 2.168197 39 H 8.157432 6.876696 5.059092 4.653398 3.405096 40 H 6.958755 6.195586 5.920084 4.625384 3.406352 41 H 4.482305 3.782350 4.074972 2.669639 2.150409 42 H 2.694203 3.883163 6.080635 5.892956 7.088904 43 H 2.763745 3.469276 5.183912 5.362975 6.677675 26 27 28 29 30 26 C 0.000000 27 C 1.386209 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793369 2.430496 1.402521 0.000000 30 C 2.418940 2.792047 2.409860 1.385069 0.000000 31 C 3.717231 2.450781 1.429890 2.452340 3.716890 32 H 12.490709 13.743373 13.969119 12.973829 11.643871 33 H 9.493827 10.845924 11.409884 10.725752 9.358019 34 H 8.965011 10.247261 10.628657 9.805478 8.459914 35 H 11.207548 12.236941 12.153406 11.019499 9.871411 36 H 6.254677 7.328175 7.318196 6.226955 4.926791 37 H 2.886839 4.220510 5.269838 5.310212 4.321362 38 H 1.084408 2.129135 3.385648 3.877645 3.409987 39 H 2.147534 1.084327 2.159173 3.412676 3.876364 40 H 3.877866 3.412487 2.159786 1.084511 2.147606 41 H 3.398172 3.876080 3.395992 2.145452 1.084089 42 H 8.289248 9.441039 9.554540 8.539090 7.251603 43 H 7.682142 8.933687 9.296181 8.491455 7.166633 31 32 33 34 35 31 C 0.000000 32 H 15.330111 0.000000 33 H 12.828257 4.165891 0.000000 34 H 12.015546 5.239184 3.877351 0.000000 35 H 13.362453 6.162661 7.358383 4.263284 0.000000 36 H 8.636141 6.801253 5.434857 4.512656 5.833138 37 H 6.601568 10.682183 7.198960 7.000811 10.113130 38 H 4.577998 12.485989 9.218973 8.877210 11.483670 39 H 2.673927 14.624214 11.558482 11.057906 13.203043 40 H 2.675601 13.321336 11.359124 10.324077 11.141991 41 H 4.594859 10.903016 8.937937 7.912793 9.012166 42 H 10.878458 4.590062 3.830695 4.538668 6.140106 43 H 10.671097 5.132907 2.757465 4.521326 7.244881 36 37 38 39 40 36 H 0.000000 37 H 5.536176 0.000000 38 H 6.609643 2.214215 0.000000 39 H 8.328655 4.661155 2.450411 0.000000 40 H 6.551549 6.335627 4.962106 4.307658 0.000000 41 H 4.119557 4.806819 4.304545 4.960405 2.477771 42 H 2.674109 7.053622 8.459729 10.371829 8.880040 43 H 3.312165 6.011207 7.641338 9.752822 9.026845 41 42 43 41 H 0.000000 42 H 6.517376 0.000000 43 H 6.661022 1.782096 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149388 0.0583576 0.0551881 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6121256278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.000312 0.000180 -0.000114 Rot= 1.000000 -0.000003 0.000001 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 965 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2826 1261. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801582 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 0.000000719 -0.000001167 2 9 -0.000002137 0.000000892 0.000000255 3 9 -0.000001093 -0.000000658 -0.000001239 4 8 -0.000000139 0.000001462 0.000000104 5 1 -0.000002046 0.000000054 0.000000341 6 7 -0.000002985 -0.000000543 -0.000001322 7 7 -0.000000594 0.000000611 0.000000702 8 7 -0.000001647 0.000000272 -0.000001938 9 7 -0.000000428 0.000000693 0.000002769 10 7 0.000002910 -0.000000049 0.000000170 11 6 -0.000001397 -0.000002838 0.000000200 12 6 -0.000000076 -0.000000519 -0.000000113 13 6 0.000001205 0.000000212 -0.000000838 14 6 -0.000003780 -0.000003121 -0.000000145 15 6 -0.000000824 0.000002517 -0.000002184 16 6 -0.000000957 -0.000000999 0.000000645 17 6 0.000000294 0.000002557 0.000002023 18 6 -0.000001366 0.000000508 -0.000000189 19 6 -0.000001014 -0.000000410 -0.000000628 20 6 0.000002731 0.000000368 0.000002880 21 6 0.000001017 0.000000743 0.000001092 22 6 0.000001015 -0.000002516 -0.000001946 23 6 -0.000000189 -0.000001024 0.000000988 24 6 0.000000881 0.000001418 -0.000001876 25 6 0.000001308 -0.000000305 -0.000000085 26 6 0.000000331 0.000000477 0.000001304 27 6 0.000001703 -0.000000556 -0.000000876 28 6 0.000001880 0.000000470 0.000000447 29 6 0.000002011 -0.000000559 0.000000369 30 6 0.000001490 0.000000681 0.000000709 31 6 0.000002234 0.000000468 0.000001092 32 1 -0.000001584 -0.000000570 -0.000000610 33 1 -0.000001495 -0.000001021 -0.000001470 34 1 -0.000001195 0.000000672 -0.000000533 35 1 0.000000072 0.000001725 0.000000812 36 1 -0.000000060 -0.000000238 0.000000324 37 1 -0.000000350 0.000000127 -0.000000077 38 1 0.000000518 -0.000000204 0.000000012 39 1 0.000001332 -0.000000054 0.000000428 40 1 0.000002384 0.000000340 0.000000611 41 1 0.000001513 0.000000067 0.000000422 42 1 -0.000000627 -0.000000540 -0.000000322 43 1 -0.000000498 -0.000001329 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003780 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001928 RMS 0.000000513 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= -4.88D-10 DEPred=-4.68D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.79D-04 DXMaxT set to 1.40D-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 --- 0.00044 0.00318 0.00389 0.00637 0.01124 Eigenvalues --- 0.01187 0.01492 0.01543 0.01699 0.01786 Eigenvalues --- 0.01808 0.01855 0.01974 0.02060 0.02064 Eigenvalues --- 0.02097 0.02127 0.02131 0.02150 0.02169 Eigenvalues --- 0.02172 0.02190 0.02200 0.02208 0.02227 Eigenvalues --- 0.02292 0.02335 0.02393 0.02440 0.02504 Eigenvalues --- 0.02516 0.03013 0.03997 0.04657 0.04828 Eigenvalues --- 0.05515 0.06164 0.06607 0.07289 0.07382 Eigenvalues --- 0.07835 0.08470 0.09465 0.11768 0.12909 Eigenvalues --- 0.15116 0.15659 0.15884 0.15974 0.15990 Eigenvalues --- 0.16003 0.16005 0.16009 0.16036 0.16083 Eigenvalues --- 0.16219 0.16923 0.19427 0.21857 0.22043 Eigenvalues --- 0.22340 0.23008 0.23587 0.23647 0.23800 Eigenvalues --- 0.23934 0.23981 0.24319 0.24893 0.25014 Eigenvalues --- 0.25079 0.25111 0.25473 0.25817 0.26288 Eigenvalues --- 0.27639 0.28114 0.31770 0.33005 0.34349 Eigenvalues --- 0.34613 0.34758 0.34972 0.35221 0.35319 Eigenvalues --- 0.35362 0.35412 0.35446 0.35529 0.35738 Eigenvalues --- 0.35824 0.35919 0.36457 0.37391 0.39039 Eigenvalues --- 0.40179 0.40876 0.41410 0.41692 0.42362 Eigenvalues --- 0.43161 0.44098 0.45066 0.45545 0.46184 Eigenvalues --- 0.46500 0.46630 0.46720 0.47012 0.48475 Eigenvalues --- 0.48935 0.50606 0.51503 0.51936 0.52179 Eigenvalues --- 0.53739 0.54261 0.55158 0.55891 0.57133 Eigenvalues --- 0.60291 0.66289 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.20269564D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21472 0.78528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020028 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 3.34938 -0.00000 -0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 0.00000 0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 0.00000 -0.00000 0.00000 0.00000 2.54919 R4 2.59920 -0.00000 0.00000 -0.00001 -0.00001 2.59919 R5 1.82754 0.00000 -0.00000 0.00001 0.00000 1.82754 R6 2.66082 -0.00000 -0.00000 0.00001 0.00000 2.66083 R7 2.56883 -0.00000 -0.00000 0.00000 -0.00000 2.56883 R8 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R9 2.55577 -0.00000 0.00000 -0.00000 -0.00000 2.55577 R10 2.49616 0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.54519 0.00000 0.00000 -0.00000 -0.00000 2.54519 R12 2.72483 -0.00000 -0.00000 0.00000 0.00000 2.72483 R13 2.53791 0.00000 -0.00000 0.00000 -0.00000 2.53791 R14 2.52649 -0.00000 0.00000 -0.00000 -0.00000 2.52649 R15 2.19738 -0.00000 0.00000 -0.00000 -0.00000 2.19738 R16 2.04438 -0.00000 -0.00000 0.00000 0.00000 2.04438 R17 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.93015 0.00000 -0.00001 0.00001 0.00001 2.93016 R19 2.05559 0.00000 -0.00000 0.00000 0.00000 2.05559 R20 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R21 2.95466 0.00000 0.00002 -0.00003 -0.00001 2.95465 R22 2.79534 0.00000 -0.00000 -0.00000 -0.00000 2.79534 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63853 -0.00000 -0.00000 0.00000 0.00000 2.63854 R25 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R26 2.04759 -0.00000 -0.00000 0.00000 0.00000 2.04759 R27 2.63841 -0.00000 0.00001 -0.00001 -0.00000 2.63840 R28 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R29 2.06037 -0.00000 -0.00000 0.00000 0.00000 2.06037 R30 2.58899 0.00000 -0.00000 0.00000 0.00000 2.58899 R31 2.60946 -0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 -0.00000 -0.00000 0.00000 0.00000 2.05076 R33 2.65875 0.00000 -0.00000 0.00001 0.00000 2.65876 R34 2.04426 -0.00000 -0.00000 0.00000 0.00000 2.04426 R35 2.78016 0.00000 0.00000 -0.00001 -0.00000 2.78016 R36 2.64892 0.00000 -0.00000 0.00000 0.00000 2.64892 R37 2.65047 0.00000 0.00000 -0.00000 -0.00000 2.65046 R38 2.61956 -0.00000 -0.00000 0.00000 -0.00000 2.61956 R39 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R40 2.64869 0.00000 0.00000 -0.00000 -0.00000 2.64868 R41 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R42 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R43 2.70210 0.00000 -0.00000 0.00001 0.00000 2.70210 R44 2.61740 -0.00000 -0.00000 0.00000 0.00000 2.61740 R45 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R46 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55398 -0.00000 -0.00000 0.00000 0.00000 1.55398 A2 1.90769 0.00000 0.00001 -0.00002 -0.00001 1.90769 A3 1.78768 -0.00000 0.00000 -0.00000 -0.00000 1.78768 A4 1.78570 -0.00000 0.00000 -0.00000 -0.00000 1.78570 A5 1.91557 0.00000 -0.00000 0.00000 0.00000 1.91557 A6 2.11331 -0.00000 -0.00000 0.00000 0.00000 2.11332 A7 2.25380 -0.00000 0.00000 -0.00001 -0.00000 2.25380 A8 1.95781 -0.00000 0.00000 0.00000 0.00000 1.95781 A9 2.01039 0.00000 -0.00000 0.00000 0.00000 2.01040 A10 2.15144 -0.00000 0.00000 -0.00001 -0.00000 2.15144 A11 2.12133 -0.00000 -0.00000 0.00000 0.00000 2.12133 A12 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A13 2.21619 -0.00000 0.00000 -0.00000 -0.00000 2.21619 A14 2.14157 0.00000 -0.00000 0.00000 0.00000 2.14157 A15 1.95749 0.00000 -0.00000 0.00000 0.00000 1.95749 A16 1.87879 0.00000 -0.00000 -0.00000 -0.00000 1.87879 A17 1.90749 -0.00000 0.00001 -0.00001 -0.00000 1.90749 A18 1.92160 -0.00000 -0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 0.00000 -0.00000 0.00001 0.00000 1.88481 A20 1.91357 0.00000 -0.00000 0.00000 0.00000 1.91357 A21 1.83569 0.00000 0.00000 -0.00001 -0.00000 1.83569 A22 1.95616 -0.00000 0.00000 -0.00001 -0.00000 1.95616 A23 1.95674 -0.00000 0.00000 -0.00000 -0.00000 1.95673 A24 1.93396 -0.00000 0.00000 -0.00001 -0.00000 1.93396 A25 1.93085 -0.00000 0.00002 -0.00004 -0.00001 1.93084 A26 1.85231 0.00000 -0.00004 0.00006 0.00002 1.85233 A27 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A28 2.13060 0.00000 -0.00000 0.00000 0.00000 2.13061 A29 2.05882 0.00000 0.00000 -0.00001 -0.00000 2.05882 A30 2.07323 -0.00000 -0.00000 0.00000 0.00000 2.07324 A31 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A32 2.07131 -0.00000 -0.00000 0.00000 -0.00000 2.07130 A33 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 A34 2.08970 -0.00000 0.00000 -0.00000 -0.00000 2.08970 A35 2.12900 0.00000 -0.00000 0.00000 0.00000 2.12901 A36 2.07938 -0.00000 0.00000 -0.00001 -0.00000 2.07937 A37 2.06089 0.00000 -0.00000 0.00001 0.00001 2.06090 A38 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A39 2.06953 0.00000 -0.00001 0.00001 0.00001 2.06953 A40 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 A41 2.08450 -0.00000 -0.00000 0.00001 0.00000 2.08450 A42 2.15282 -0.00000 0.00000 -0.00001 -0.00000 2.15281 A43 2.22982 -0.00000 0.00000 -0.00000 -0.00000 2.22982 A44 2.04139 0.00000 -0.00001 0.00001 0.00001 2.04140 A45 2.01197 0.00000 0.00001 -0.00001 -0.00001 2.01197 A46 1.96704 0.00000 -0.00000 0.00000 0.00000 1.96704 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12415 -0.00000 -0.00000 -0.00000 -0.00000 2.12415 A49 1.95088 -0.00000 -0.00000 0.00000 0.00000 1.95088 A50 2.09831 0.00000 -0.00001 -0.00000 -0.00001 2.09830 A51 2.23398 0.00000 0.00001 0.00000 0.00001 2.23398 A52 1.99502 0.00000 -0.00000 -0.00000 -0.00000 1.99502 A53 2.10053 -0.00000 -0.00000 -0.00001 -0.00001 2.10052 A54 2.18759 -0.00000 0.00000 0.00001 0.00001 2.18761 A55 2.12236 0.00000 0.00000 -0.00000 0.00000 2.12236 A56 2.08014 0.00000 -0.00000 0.00000 -0.00000 2.08014 A57 2.08069 -0.00000 -0.00000 -0.00000 -0.00000 2.08068 A58 2.10480 0.00000 0.00000 0.00000 0.00000 2.10480 A59 2.10972 -0.00000 0.00000 -0.00000 0.00000 2.10972 A60 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 A61 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A62 2.09880 -0.00000 -0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A64 2.09730 -0.00000 -0.00000 -0.00000 -0.00000 2.09730 A65 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A66 2.09350 -0.00000 0.00000 -0.00000 0.00000 2.09350 A67 2.08827 0.00000 -0.00000 0.00000 0.00000 2.08827 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10037 -0.00000 -0.00000 -0.00000 -0.00000 2.10037 A70 2.10604 -0.00000 0.00000 -0.00000 0.00000 2.10604 A71 2.07977 0.00000 -0.00000 0.00000 0.00000 2.07977 A72 2.09738 0.00000 -0.00000 -0.00000 -0.00000 2.09738 A73 3.14198 -0.00000 -0.00000 0.00000 -0.00000 3.14198 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00687 0.00000 0.00001 -0.00001 -0.00000 -0.00687 D2 3.08035 0.00000 0.00000 0.00002 0.00002 3.08037 D3 0.00189 -0.00000 -0.00000 0.00001 0.00001 0.00189 D4 3.13674 -0.00000 0.00002 -0.00000 0.00002 3.13676 D5 -2.88448 -0.00000 0.00006 -0.00010 -0.00005 -2.88453 D6 -0.78170 -0.00000 0.00007 -0.00012 -0.00005 -0.78175 D7 1.29937 0.00000 0.00003 -0.00005 -0.00003 1.29935 D8 0.00207 -0.00000 0.00000 -0.00001 -0.00001 0.00206 D9 3.13600 -0.00000 -0.00000 -0.00001 -0.00001 3.13600 D10 -0.00441 0.00000 0.00001 0.00001 0.00002 -0.00439 D11 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D12 -0.00380 0.00000 0.00001 0.00001 0.00002 -0.00378 D13 -3.11447 0.00000 0.00000 0.00002 0.00002 -3.11445 D14 0.00106 -0.00000 -0.00001 0.00000 -0.00000 0.00105 D15 -3.13303 -0.00000 -0.00001 -0.00000 -0.00001 -3.13303 D16 0.00545 -0.00000 -0.00001 -0.00001 -0.00002 0.00543 D17 -3.13801 -0.00000 -0.00001 0.00000 -0.00000 -3.13801 D18 3.11290 -0.00000 0.00000 -0.00003 -0.00003 3.11287 D19 -0.03055 -0.00000 0.00001 -0.00001 -0.00001 -0.03056 D20 1.78133 -0.00000 0.00002 -0.00004 -0.00002 1.78131 D21 -0.33504 0.00000 0.00002 -0.00004 -0.00002 -0.33506 D22 -2.41223 -0.00000 0.00002 -0.00004 -0.00002 -2.41225 D23 -1.32274 -0.00000 0.00001 -0.00003 -0.00002 -1.32276 D24 2.84407 0.00000 0.00001 -0.00003 -0.00001 2.84406 D25 0.76688 -0.00000 0.00001 -0.00002 -0.00001 0.76687 D26 0.01012 -0.00000 -0.00001 0.00001 -0.00001 0.01012 D27 -3.07946 -0.00000 -0.00001 -0.00002 -0.00002 -3.07948 D28 -0.00881 -0.00000 0.00001 -0.00000 0.00001 -0.00880 D29 -3.14098 -0.00000 0.00001 -0.00001 -0.00001 -3.14099 D30 1.14139 0.00000 0.00004 0.00001 0.00005 1.14144 D31 -0.97596 0.00000 0.00003 0.00003 0.00005 -0.97590 D32 -3.02545 -0.00000 0.00006 -0.00002 0.00004 -3.02541 D33 -3.05022 0.00000 0.00004 0.00001 0.00005 -3.05018 D34 1.11561 0.00000 0.00003 0.00002 0.00005 1.11566 D35 -0.93388 -0.00000 0.00006 -0.00002 0.00004 -0.93385 D36 -0.96143 0.00000 0.00004 0.00002 0.00005 -0.96138 D37 -3.07878 0.00000 0.00002 0.00003 0.00005 -3.07873 D38 1.15491 -0.00000 0.00005 -0.00001 0.00004 1.15495 D39 -0.04182 -0.00000 0.00003 -0.00005 -0.00002 -0.04184 D40 -3.12984 -0.00000 0.00003 -0.00005 -0.00002 -3.12986 D41 2.00292 0.00000 0.00004 -0.00006 -0.00002 2.00289 D42 -1.08510 0.00000 0.00004 -0.00007 -0.00002 -1.08512 D43 -2.18327 -0.00000 0.00005 -0.00007 -0.00003 -2.18329 D44 1.01190 -0.00000 0.00005 -0.00008 -0.00003 1.01187 D45 0.11266 -0.00000 -0.00007 0.00010 0.00003 0.11268 D46 -3.02573 -0.00000 -0.00004 0.00006 0.00002 -3.02571 D47 -1.93043 -0.00000 -0.00009 0.00013 0.00004 -1.93039 D48 1.21437 -0.00000 -0.00006 0.00010 0.00004 1.21440 D49 2.25374 0.00000 -0.00009 0.00013 0.00004 2.25378 D50 -0.88465 0.00000 -0.00006 0.00009 0.00003 -0.88462 D51 -3.11165 -0.00000 0.00001 -0.00002 -0.00001 -3.11166 D52 -0.02671 -0.00000 -0.00000 -0.00001 -0.00001 -0.02672 D53 -0.02146 -0.00000 0.00001 -0.00002 -0.00001 -0.02147 D54 3.06348 -0.00000 -0.00000 -0.00000 -0.00000 3.06348 D55 0.05212 -0.00000 -0.00001 0.00002 0.00001 0.05213 D56 -3.12673 -0.00000 -0.00001 0.00003 0.00002 -3.12672 D57 -3.03689 -0.00000 -0.00001 0.00002 0.00001 -3.03688 D58 0.06744 -0.00000 -0.00001 0.00003 0.00002 0.06746 D59 3.13886 0.00000 0.00001 -0.00001 -0.00000 3.13885 D60 -0.05141 0.00000 -0.00000 0.00001 0.00000 -0.05140 D61 0.05175 0.00000 0.00002 -0.00003 -0.00001 0.05174 D62 -3.13851 0.00000 0.00000 -0.00001 -0.00001 -3.13852 D63 -3.10965 -0.00000 -0.00001 0.00002 0.00001 -3.10964 D64 0.08196 -0.00000 -0.00001 0.00001 0.00001 0.08196 D65 0.08132 -0.00000 0.00000 -0.00000 0.00000 0.08133 D66 -3.01025 -0.00000 0.00001 -0.00001 0.00000 -3.01025 D67 -0.03586 0.00000 -0.00001 0.00001 0.00000 -0.03586 D68 3.05328 0.00000 -0.00001 0.00001 0.00000 3.05328 D69 3.06527 0.00000 0.00001 -0.00001 -0.00000 3.06526 D70 -0.03827 0.00000 0.00001 -0.00002 -0.00001 -0.03828 D71 0.07704 -0.00000 0.00006 -0.00009 -0.00002 0.07702 D72 -3.12351 -0.00000 0.00006 -0.00006 -0.00000 -3.12351 D73 -3.06771 -0.00000 0.00003 -0.00005 -0.00002 -3.06773 D74 0.01493 -0.00000 0.00003 -0.00002 0.00000 0.01493 D75 0.00347 0.00000 -0.00000 -0.00001 -0.00001 0.00346 D76 3.13510 0.00000 -0.00000 0.00001 0.00001 3.13510 D77 -3.13073 0.00000 -0.00003 0.00001 -0.00003 -3.13076 D78 0.00089 0.00000 -0.00003 0.00002 -0.00001 0.00088 D79 -3.08269 -0.00000 -0.00023 -0.00010 -0.00033 -3.08301 D80 0.05916 -0.00000 -0.00022 -0.00010 -0.00032 0.05884 D81 0.06944 -0.00000 -0.00023 -0.00012 -0.00035 0.06909 D82 -3.07190 -0.00000 -0.00022 -0.00011 -0.00034 -3.07224 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00773 0.00000 -0.00002 -0.00000 -0.00002 0.00771 D85 0.00245 0.00000 -0.00001 -0.00000 -0.00001 0.00245 D86 -3.13412 -0.00000 -0.00002 -0.00001 -0.00003 -3.13415 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D89 -0.00223 0.00000 0.00001 0.00000 0.00001 -0.00223 D90 3.14066 -0.00000 0.00000 0.00000 0.00001 3.14067 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D93 3.13587 0.00000 0.00002 0.00001 0.00003 3.13590 D94 -0.00418 0.00000 0.00001 0.00000 0.00002 -0.00416 D95 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D96 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D97 3.13899 -0.00000 0.00001 0.00000 0.00001 3.13900 D98 -0.00217 -0.00000 0.00001 -0.00000 0.00000 -0.00217 D99 0.00128 0.00000 -0.00000 0.00000 -0.00000 0.00128 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00015 0.00000 0.00000 0.00000 0.00001 0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14066 -0.00000 -0.00000 -0.00000 -0.00000 3.14066 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00001 -3.14052 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001193 0.000006 NO RMS Displacement 0.000200 0.000004 NO Predicted change in Energy=-3.653053D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189605 5.354928 7.721901 2 9 0 -0.343092 7.430833 1.432161 3 9 0 2.933278 10.160894 4.812337 4 8 0 2.702885 5.928948 5.037040 5 1 0 1.756659 5.737601 4.979518 6 7 0 5.193921 6.071078 1.653653 7 7 0 4.919605 8.138446 2.532140 8 7 0 4.745643 7.190810 3.481279 9 7 0 1.869613 7.727537 8.747029 10 7 0 -0.082296 9.143662 15.958617 11 6 0 5.186190 7.416363 1.458674 12 6 0 4.908667 5.968551 2.939493 13 6 0 4.396860 7.547399 4.834173 14 6 0 2.891440 7.321288 5.128903 15 6 0 2.002052 8.103433 4.108181 16 6 0 1.188001 7.402453 3.212501 17 6 0 0.435584 8.118406 2.292762 18 6 0 0.421448 9.514411 2.275552 19 6 0 1.254648 10.208494 3.138790 20 6 0 2.034397 9.495945 4.011293 21 6 0 2.538084 7.843970 6.466834 22 6 0 2.189466 7.122537 7.591466 23 6 0 1.766509 5.502937 9.343700 24 6 0 1.638287 6.850059 9.728854 25 6 0 1.271935 7.319328 11.074216 26 6 0 1.091422 6.426562 12.139711 27 6 0 0.743107 6.891354 13.398369 28 6 0 0.570790 8.266479 13.607852 29 6 0 0.751121 9.168701 12.549297 30 6 0 1.098857 8.693446 11.295651 31 6 0 0.210749 8.750032 14.904438 32 1 0 5.388876 7.878499 0.501736 33 1 0 4.812387 5.058277 3.513155 34 1 0 1.161656 6.319862 3.175626 35 1 0 -0.285022 10.012350 1.610935 36 1 0 2.547481 8.921876 6.592242 37 1 0 1.621335 4.619825 9.951378 38 1 0 1.225064 5.359473 12.000420 39 1 0 0.605530 6.195834 14.218791 40 1 0 0.617661 10.232233 12.714383 41 1 0 1.239524 9.383209 10.471219 42 1 0 4.652102 8.595352 4.975213 43 1 0 4.972974 6.932323 5.529516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091175 0.000000 3 F 5.667091 5.441822 0.000000 4 O 2.793105 4.952655 4.244165 0.000000 5 H 2.802596 4.456426 4.580164 0.967091 0.000000 6 N 6.808996 5.705831 5.640425 4.203900 4.794513 7 N 6.491109 5.422791 3.638006 4.008772 4.664541 8 N 5.280783 5.491058 3.725289 2.861040 3.645623 9 N 2.604334 7.647966 4.747041 4.206338 4.262246 10 N 9.346631 14.629412 11.591721 11.720599 11.641461 11 C 7.242725 5.529365 4.884171 4.602599 5.193869 12 C 5.535455 5.656085 4.998545 3.044134 3.761675 13 C 4.244747 5.835617 2.995481 2.351614 3.204240 14 C 3.329082 4.913257 2.857503 1.408049 1.953998 15 C 4.544055 3.621211 2.365621 2.466239 2.533103 16 C 5.052748 2.348331 3.635170 2.791959 2.493483 17 C 6.339476 1.348972 4.093714 4.179167 3.825197 18 C 7.077457 2.374263 3.628017 5.068166 4.833064 19 C 6.740635 3.630531 2.370828 4.900536 4.860985 20 C 5.562439 4.070512 1.375433 3.771273 3.890983 21 C 2.809264 5.815478 2.874312 2.395575 2.694350 22 C 1.772416 6.666778 4.184307 2.865894 2.987916 23 C 1.682602 8.411876 6.602361 4.427822 4.370498 24 C 2.562660 8.549752 6.067188 4.898462 4.879320 25 C 3.992368 9.777012 7.074297 6.358322 6.315232 26 C 4.676692 10.849793 8.427815 7.300162 7.223958 27 C 6.056010 12.027510 9.444929 8.641689 8.557773 28 C 6.763292 12.238502 9.302217 9.136121 9.069159 29 C 6.318058 11.305229 8.099803 8.410671 8.371685 30 C 5.010701 10.047977 6.895786 7.027487 7.004517 31 C 8.187274 13.548036 10.547663 10.561004 10.486592 32 H 8.290630 5.824222 5.460822 5.619990 6.150364 33 H 4.967951 6.044711 5.590674 2.744138 3.456758 34 H 4.759874 2.556989 4.535525 2.448073 1.986727 35 H 8.072129 2.588351 4.541861 6.110643 5.812856 36 H 3.758633 6.099594 2.202740 3.376450 3.655938 37 H 2.415341 9.183561 7.670357 5.199449 5.097757 38 H 4.385896 10.882911 8.811366 7.141213 7.051144 39 H 6.739881 12.881110 10.470028 9.422031 9.321976 40 H 7.154299 11.664451 8.234652 9.044778 9.018158 41 H 4.968748 9.381952 5.957897 6.603306 6.611858 42 H 4.910044 6.233883 2.330624 3.303480 4.068212 43 H 3.878385 6.730334 3.885663 2.530336 3.474844 6 7 8 9 10 6 N 0.000000 7 N 2.262963 0.000000 8 N 2.189743 1.352457 0.000000 9 N 8.006926 6.935138 6.023931 0.000000 10 N 15.553496 14.363138 13.520598 7.604101 0.000000 11 C 1.359364 1.320909 2.082279 8.013528 15.523815 12 C 1.321085 2.207827 1.346858 6.786557 14.299952 13 C 3.595906 2.433507 1.441918 4.661530 12.098104 14 C 4.352219 3.394758 2.483900 3.781534 11.377471 15 C 4.510344 3.316210 2.958577 4.655937 12.077227 16 C 4.499996 3.863864 3.574052 5.585810 12.927062 17 C 5.219366 4.490451 4.566137 6.623200 13.714042 18 C 5.917752 4.710895 5.054855 6.868050 13.697352 19 C 5.902688 4.252650 4.627176 6.163251 12.933260 20 C 5.222143 3.514985 3.597974 5.057826 12.138493 21 C 5.776100 4.608706 3.770076 2.379012 9.932247 22 C 6.737206 5.838023 4.840696 1.343003 8.902531 23 C 8.438410 7.955205 6.789119 2.305536 7.773678 24 C 8.857664 8.013718 6.985983 1.336960 6.857913 25 C 10.280424 9.324350 8.350799 2.437140 5.386976 26 C 11.265624 10.482888 9.428990 3.715967 4.831593 27 C 12.586539 11.707831 10.698535 4.858311 3.508425 28 C 13.003692 11.899579 11.006087 5.060139 2.592694 29 C 12.167531 10.898675 10.104317 4.217253 3.509796 30 C 10.798820 9.576287 8.753364 2.832406 4.831259 31 C 14.408058 13.252212 12.388907 6.458407 1.162803 32 H 2.152137 2.100078 3.124795 8.966206 16.445349 33 H 2.151530 3.234398 2.133816 6.571020 13.983483 34 H 4.317112 4.224157 3.700937 5.789929 13.150137 35 H 6.749390 5.607877 6.063569 7.796580 14.375385 36 H 6.286522 4.767091 4.184088 2.555202 9.731079 37 H 9.149959 8.848976 7.631084 3.342152 7.710666 38 H 11.104675 10.536634 9.398087 4.075258 5.629973 39 H 13.377279 12.608045 11.550960 5.821014 3.491388 40 H 12.672692 11.250277 10.561283 4.856005 3.492846 41 H 10.215525 8.838631 8.121499 2.472063 5.649436 42 H 4.206934 2.499785 2.052639 4.766753 11.972899 43 H 3.976541 3.231384 2.076962 4.540440 11.798809 11 12 13 14 15 11 C 0.000000 12 C 2.089498 0.000000 13 C 3.469036 2.518833 0.000000 14 C 4.329607 3.269957 1.550574 0.000000 15 C 4.198891 3.791038 2.563463 1.563533 0.000000 16 C 4.365961 3.996745 3.598278 2.565324 1.398676 17 C 4.874097 5.004858 4.740941 3.835403 2.397872 18 C 5.269901 5.757523 5.120505 4.364889 2.801373 19 C 5.106448 5.600776 4.453004 3.869831 2.435079 20 C 4.557886 4.674686 3.170992 2.590889 1.396253 21 C 5.681283 4.645320 2.491702 1.479228 2.432673 22 C 6.832118 5.510589 3.557493 2.568363 3.623611 23 C 8.805059 7.148694 5.606639 4.726139 5.850533 24 C 9.016884 7.587349 5.661617 4.790824 5.770203 25 C 10.382170 9.012443 6.982499 6.161943 7.047945 26 C 11.481785 9.971216 8.096485 7.293287 8.255097 27 C 12.750410 11.295643 9.334118 8.554780 9.453131 28 C 13.024099 11.743575 9.598610 8.841458 9.608270 29 C 12.072384 10.948721 8.685803 7.940791 8.599539 30 C 10.728623 9.579410 7.344450 6.566960 7.267985 31 C 14.398690 13.151692 10.971786 10.236626 10.962939 32 H 1.081841 3.133873 4.456875 5.287565 4.952537 33 H 3.149793 1.080258 2.848417 3.379630 4.186289 34 H 4.510777 3.770845 3.837208 2.794690 2.181066 35 H 6.057763 6.715042 6.195585 5.450488 3.887275 36 H 5.965138 5.257366 2.898309 2.195802 2.671685 37 H 9.625739 7.860798 6.516135 5.671626 6.813474 38 H 11.447696 9.800016 8.136486 7.337798 8.391691 39 H 13.612227 12.074403 10.211364 9.440238 10.383335 40 H 12.469626 11.495225 9.142668 8.437013 8.973018 41 H 10.033475 9.047066 6.716789 5.959923 6.535100 42 H 3.747174 3.333176 1.087771 2.178713 2.831342 43 H 4.105060 2.764274 1.092578 2.155126 3.495436 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434305 1.396183 0.000000 19 C 2.807800 2.398979 1.386057 0.000000 20 C 2.395238 2.721611 2.369545 1.370035 0.000000 21 C 3.550823 4.681741 4.983709 4.279492 3.002066 22 C 4.500736 5.669579 6.091460 5.497575 4.298226 23 C 6.444722 7.637262 8.237708 7.804177 6.667117 24 C 6.555208 7.638760 8.008194 7.406430 6.312536 25 C 7.862602 8.857310 9.108139 8.445031 7.429931 26 C 8.980912 10.012735 10.357862 9.764539 8.739650 27 C 10.208383 11.177421 11.432452 10.794631 9.826928 28 C 10.449441 11.316867 11.401783 10.669598 9.785074 29 C 9.512427 10.314999 10.284845 9.481157 8.640104 30 C 8.186082 9.045586 9.082679 8.297832 7.387903 31 C 11.809843 12.629485 12.653752 11.901567 11.069900 32 H 5.022173 5.272611 5.522497 5.429068 5.117192 33 H 4.326862 5.478152 6.377235 6.270757 5.259113 34 H 1.083539 2.131053 3.400467 3.889918 3.398164 35 H 3.397995 2.138034 1.090303 2.177935 3.377588 36 H 3.947085 4.857077 4.848187 3.905525 2.693344 37 H 7.303648 8.502969 9.182320 8.819242 7.696218 38 H 9.022343 10.122926 10.605770 10.101602 9.032805 39 H 11.087544 12.081198 12.397088 11.802085 10.822449 40 H 9.930696 10.635395 10.465322 9.596786 8.848335 41 H 7.524297 8.314639 8.237440 7.378742 6.509622 42 H 4.065730 5.020164 5.102085 4.185376 2.931312 43 H 4.462690 5.698357 6.162130 5.502256 4.184781 21 22 23 24 25 21 C 0.000000 22 C 1.380869 0.000000 23 C 3.788420 2.423288 0.000000 24 C 3.526793 2.224066 1.406955 0.000000 25 C 4.806907 3.606956 2.557062 1.471199 0.000000 26 C 6.023571 4.730393 3.021010 2.508115 1.401748 27 C 7.223268 5.988783 4.406290 3.777353 2.421675 28 C 7.419090 6.334478 5.220144 4.265258 2.794282 29 C 6.476458 5.552992 4.974404 3.757402 2.422250 30 C 5.109840 4.168713 3.799371 2.478693 1.402566 31 C 8.799467 7.748782 6.624638 5.695125 4.224173 32 H 6.611399 7.814856 9.846074 10.013207 11.359542 33 H 4.653682 5.270058 6.593205 7.205575 8.649670 34 H 3.879370 4.604381 6.251269 6.591895 7.962337 35 H 6.020926 7.088079 9.183641 8.921873 9.961434 36 H 1.085217 2.089077 4.457531 3.867479 4.927806 37 H 4.835038 3.486478 1.081774 2.241372 2.944514 38 H 6.206233 4.845342 2.715125 2.748202 2.168198 39 H 8.157448 6.876705 5.059099 4.653400 3.405097 40 H 6.958714 6.195568 5.920101 4.625383 3.406353 41 H 4.482256 3.782328 4.074988 2.669639 2.150409 42 H 2.694175 3.883109 6.080572 5.892896 7.088836 43 H 2.763757 3.469256 5.183875 5.362960 6.677661 26 27 28 29 30 26 C 0.000000 27 C 1.386209 0.000000 28 C 2.410766 1.401623 0.000000 29 C 2.793366 2.430494 1.402520 0.000000 30 C 2.418937 2.792046 2.409861 1.385069 0.000000 31 C 3.717233 2.450783 1.429891 2.452341 3.716892 32 H 12.490744 13.743390 13.969065 12.973709 11.643754 33 H 9.493959 10.846044 11.409935 10.725733 9.357992 34 H 8.964995 10.247257 10.628724 9.805618 8.460062 35 H 11.207480 12.236882 12.153456 11.019669 9.871594 36 H 6.254687 7.328176 7.318172 6.226905 4.926739 37 H 2.886851 4.220531 5.269871 5.310248 4.321394 38 H 1.084408 2.129132 3.385646 3.877642 3.409986 39 H 2.147533 1.084328 2.159172 3.412674 3.876362 40 H 3.877864 3.412484 2.159785 1.084511 2.147607 41 H 3.398171 3.876078 3.395991 2.145451 1.084089 42 H 8.289277 9.441049 9.554461 8.538919 7.251421 43 H 7.682246 8.933773 9.296166 8.491334 7.166495 31 32 33 34 35 31 C 0.000000 32 H 15.330049 0.000000 33 H 12.828307 4.165890 0.000000 34 H 12.015615 5.239124 3.877287 0.000000 35 H 13.362503 6.162529 7.358319 4.263285 0.000000 36 H 8.636114 6.801207 5.434885 4.512676 5.833149 37 H 6.601604 10.682184 7.199012 7.000875 10.113186 38 H 4.577996 12.486095 9.219180 8.877126 11.483511 39 H 2.673929 14.624273 11.558647 11.057855 13.202913 40 H 2.675600 13.321160 11.359056 10.324266 11.142251 41 H 4.594859 10.902838 8.937844 7.913017 9.012475 42 H 10.878376 4.590067 3.830693 4.538676 6.140151 43 H 10.671083 5.132913 2.757454 4.521288 7.244886 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609682 2.214201 0.000000 39 H 8.328669 4.661167 2.450406 0.000000 40 H 6.551478 6.335668 4.962103 4.307657 0.000000 41 H 4.119472 4.806854 4.304546 4.960404 2.477769 42 H 2.674103 7.053551 8.459848 10.371893 8.879800 43 H 3.312208 6.011156 7.641550 9.752973 9.026653 41 42 43 41 H 0.000000 42 H 6.517092 0.000000 43 H 6.660774 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): 0.3149425 0.0583573 0.0551882 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6136072703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000301 -0.000167 0.000088 Rot= 1.000000 0.000003 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 938 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3203 1138. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 6 cycles NFock= 6 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 -0.000000155 0.000000444 -0.000000841 2 9 -0.000002142 0.000000965 0.000000712 3 9 -0.000000014 0.000000153 -0.000000283 4 8 -0.000001510 0.000001492 -0.000000334 5 1 -0.000000803 -0.000000109 -0.000000125 6 7 -0.000000956 -0.000000216 0.000000001 7 7 -0.000002048 -0.000000163 0.000000487 8 7 0.000000192 0.000000514 0.000000010 9 7 -0.000000251 0.000000518 0.000002466 10 7 0.000002621 0.000000226 0.000000866 11 6 -0.000001281 -0.000002935 -0.000000994 12 6 -0.000003181 -0.000000988 -0.000002038 13 6 0.000001774 0.000000704 -0.000001956 14 6 -0.000000557 -0.000004307 0.000000835 15 6 -0.000002458 0.000004548 -0.000003327 16 6 -0.000001120 -0.000001131 0.000000933 17 6 0.000000195 0.000000660 0.000001321 18 6 -0.000001158 0.000002111 0.000000112 19 6 -0.000000094 -0.000000070 -0.000000112 20 6 0.000000675 -0.000001331 0.000001867 21 6 0.000000167 0.000001266 0.000002067 22 6 0.000000562 -0.000001948 -0.000002689 23 6 -0.000000896 -0.000000530 0.000001979 24 6 0.000001438 0.000000603 -0.000003070 25 6 0.000000903 -0.000000846 0.000000914 26 6 0.000000560 0.000000092 0.000001336 27 6 0.000001723 -0.000001407 -0.000000520 28 6 0.000001529 0.000000936 0.000001261 29 6 0.000002125 0.000000043 -0.000000360 30 6 0.000001224 0.000001358 0.000001005 31 6 0.000002796 -0.000000141 -0.000000180 32 1 -0.000001570 -0.000000449 -0.000000357 33 1 -0.000001492 -0.000000831 -0.000001248 34 1 -0.000000858 0.000000903 -0.000000151 35 1 0.000000232 0.000001408 0.000000798 36 1 0.000000355 -0.000000481 -0.000000173 37 1 -0.000000071 0.000000321 -0.000000108 38 1 0.000000416 0.000000179 0.000000070 39 1 0.000001349 0.000000081 0.000000251 40 1 0.000002344 0.000000217 0.000000508 41 1 0.000001470 -0.000000104 0.000000493 42 1 -0.000000719 -0.000000904 -0.000000437 43 1 -0.000001315 -0.000000853 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004548 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002378 RMS 0.000000474 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= -2.92D-10 DEPred=-3.65D-10 R= 7.99D-01 Trust test= 7.99D-01 RLast= 7.01D-04 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00038 0.00283 0.00421 0.00673 0.01113 Eigenvalues --- 0.01186 0.01499 0.01544 0.01695 0.01786 Eigenvalues --- 0.01809 0.01859 0.02004 0.02062 0.02064 Eigenvalues --- 0.02105 0.02127 0.02131 0.02155 0.02170 Eigenvalues --- 0.02172 0.02200 0.02206 0.02216 0.02232 Eigenvalues --- 0.02302 0.02363 0.02392 0.02472 0.02501 Eigenvalues --- 0.02534 0.03278 0.04047 0.04761 0.04805 Eigenvalues --- 0.05505 0.06217 0.06627 0.07185 0.07341 Eigenvalues --- 0.07726 0.08470 0.09556 0.11493 0.12714 Eigenvalues --- 0.14804 0.15722 0.15913 0.15957 0.15978 Eigenvalues --- 0.16002 0.16005 0.16010 0.16024 0.16087 Eigenvalues --- 0.16285 0.16806 0.19378 0.21584 0.22042 Eigenvalues --- 0.22382 0.22999 0.23312 0.23625 0.23817 Eigenvalues --- 0.23931 0.23960 0.24359 0.24899 0.25012 Eigenvalues --- 0.25109 0.25140 0.25447 0.25840 0.26527 Eigenvalues --- 0.27686 0.28140 0.31737 0.32829 0.34308 Eigenvalues --- 0.34521 0.34759 0.34974 0.35220 0.35319 Eigenvalues --- 0.35360 0.35388 0.35444 0.35531 0.35754 Eigenvalues --- 0.35848 0.35916 0.36480 0.37310 0.39155 Eigenvalues --- 0.40302 0.40409 0.41361 0.41724 0.42373 Eigenvalues --- 0.43130 0.44214 0.45238 0.45533 0.46481 Eigenvalues --- 0.46567 0.46615 0.47023 0.47369 0.48926 Eigenvalues --- 0.49105 0.50647 0.51375 0.51788 0.52156 Eigenvalues --- 0.53597 0.54217 0.54991 0.56404 0.57828 Eigenvalues --- 0.60844 0.65900 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.55888932D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21959 -0.21959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 -0.00000 -0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 0.00000 -0.00000 0.00000 0.00000 3.17966 R3 2.54919 0.00000 0.00000 0.00000 0.00000 2.54919 R4 2.59919 -0.00000 -0.00000 -0.00000 -0.00000 2.59919 R5 1.82754 -0.00000 0.00000 0.00000 0.00000 1.82754 R6 2.66083 -0.00000 0.00000 -0.00000 -0.00000 2.66082 R7 2.56883 -0.00000 -0.00000 -0.00000 -0.00000 2.56882 R8 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 -0.00000 -0.00000 -0.00000 -0.00000 2.55577 R10 2.49616 0.00000 -0.00000 0.00000 0.00000 2.49616 R11 2.54519 0.00000 -0.00000 0.00000 0.00000 2.54519 R12 2.72483 -0.00000 0.00000 -0.00000 -0.00000 2.72483 R13 2.53791 0.00000 -0.00000 0.00000 0.00000 2.53791 R14 2.52649 -0.00000 -0.00000 -0.00000 -0.00000 2.52649 R15 2.19738 0.00000 -0.00000 -0.00000 -0.00000 2.19738 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.93016 0.00000 0.00000 0.00000 0.00000 2.93016 R19 2.05559 -0.00000 0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95465 0.00000 -0.00000 0.00001 0.00001 2.95466 R22 2.79534 0.00000 -0.00000 0.00000 0.00000 2.79534 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63854 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 -0.00000 0.00000 -0.00000 0.00000 2.62164 R26 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 0.00000 -0.00000 0.00000 -0.00000 2.63840 R28 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R29 2.06037 -0.00000 0.00000 -0.00000 -0.00000 2.06037 R30 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R31 2.60946 -0.00000 -0.00000 0.00000 0.00000 2.60946 R32 2.05076 -0.00000 0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 -0.00000 0.00000 -0.00000 0.00000 2.65876 R34 2.04426 -0.00000 0.00000 -0.00000 -0.00000 2.04426 R35 2.78016 0.00000 -0.00000 0.00000 0.00000 2.78016 R36 2.64892 0.00000 0.00000 0.00000 0.00000 2.64892 R37 2.65046 0.00000 -0.00000 0.00000 0.00000 2.65047 R38 2.61956 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R39 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R40 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R41 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R42 2.65038 0.00000 -0.00000 0.00000 -0.00000 2.65038 R43 2.70210 -0.00000 0.00000 -0.00000 0.00000 2.70210 R44 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R46 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 0.00000 0.00000 0.00000 0.00000 1.55398 A2 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A3 1.78768 -0.00000 -0.00000 0.00000 -0.00000 1.78768 A4 1.78570 -0.00000 -0.00000 -0.00000 -0.00000 1.78570 A5 1.91557 0.00000 0.00000 -0.00000 -0.00000 1.91557 A6 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A7 2.25380 -0.00000 -0.00000 -0.00000 -0.00000 2.25380 A8 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12133 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A12 1.92542 0.00000 -0.00000 0.00000 0.00000 1.92542 A13 2.21619 -0.00000 -0.00000 -0.00000 -0.00000 2.21619 A14 2.14157 0.00000 0.00000 0.00000 0.00000 2.14158 A15 1.95749 -0.00000 0.00000 -0.00000 0.00000 1.95749 A16 1.87879 0.00000 -0.00000 0.00000 0.00000 1.87879 A17 1.90749 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A18 1.92160 -0.00000 -0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A20 1.91357 0.00000 0.00000 0.00000 0.00000 1.91358 A21 1.83569 0.00000 -0.00000 0.00000 0.00000 1.83569 A22 1.95616 0.00000 -0.00000 0.00000 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0.00000 2.10972 A60 2.06865 -0.00000 -0.00000 0.00000 -0.00000 2.06865 A61 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A62 2.09880 0.00000 -0.00000 0.00000 0.00000 2.09880 A63 2.09511 0.00000 -0.00000 -0.00000 -0.00000 2.09511 A64 2.09730 0.00000 -0.00000 -0.00000 -0.00000 2.09730 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A67 2.08827 -0.00000 0.00000 0.00000 0.00000 2.08827 A68 2.09455 0.00000 -0.00000 -0.00000 -0.00000 2.09454 A69 2.10037 -0.00000 -0.00000 -0.00000 -0.00000 2.10037 A70 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A71 2.07977 -0.00000 0.00000 -0.00000 -0.00000 2.07977 A72 2.09738 0.00000 -0.00000 0.00000 -0.00000 2.09738 A73 3.14198 0.00000 -0.00000 0.00000 0.00000 3.14198 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00687 0.00000 -0.00000 -0.00000 -0.00000 -0.00688 D2 3.08037 -0.00000 0.00000 -0.00001 -0.00000 3.08037 D3 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00190 D4 3.13676 0.00000 0.00000 0.00001 0.00001 3.13677 D5 -2.88453 0.00000 -0.00001 -0.00001 -0.00002 -2.88455 D6 -0.78175 -0.00000 -0.00001 -0.00002 -0.00003 -0.78178 D7 1.29935 0.00000 -0.00001 -0.00001 -0.00002 1.29933 D8 0.00206 0.00000 -0.00000 0.00001 0.00001 0.00206 D9 3.13600 0.00000 -0.00000 0.00001 0.00000 3.13600 D10 -0.00439 -0.00000 0.00000 -0.00002 -0.00001 -0.00440 D11 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D12 -0.00378 -0.00000 0.00000 -0.00002 -0.00001 -0.00380 D13 -3.11445 -0.00000 0.00000 -0.00001 -0.00001 -3.11446 D14 0.00105 0.00000 -0.00000 0.00001 0.00001 0.00106 D15 -3.13303 0.00000 -0.00000 0.00001 0.00001 -3.13303 D16 0.00543 0.00000 -0.00000 0.00002 0.00002 0.00544 D17 -3.13801 0.00000 -0.00000 0.00000 0.00000 -3.13801 D18 3.11287 0.00000 -0.00001 0.00002 0.00001 3.11288 D19 -0.03056 -0.00000 -0.00000 -0.00000 -0.00001 -0.03057 D20 1.78131 0.00000 -0.00000 0.00000 -0.00000 1.78131 D21 -0.33506 0.00000 -0.00000 -0.00000 -0.00000 -0.33506 D22 -2.41225 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.12986 D41 2.00289 0.00000 -0.00000 -0.00000 -0.00001 2.00289 D42 -1.08512 0.00000 -0.00001 -0.00000 -0.00001 -1.08513 D43 -2.18329 -0.00000 -0.00001 -0.00001 -0.00001 -2.18331 D44 1.01187 -0.00000 -0.00001 -0.00000 -0.00001 1.01186 D45 0.11268 0.00000 0.00001 0.00001 0.00001 0.11270 D46 -3.02571 0.00000 0.00001 0.00001 0.00001 -3.02570 D47 -1.93039 -0.00000 0.00001 0.00000 0.00001 -1.93037 D48 1.21440 -0.00000 0.00001 0.00000 0.00001 1.21442 D49 2.25378 0.00000 0.00001 0.00001 0.00002 2.25379 D50 -0.88462 0.00000 0.00001 0.00001 0.00002 -0.88460 D51 -3.11166 0.00000 -0.00000 0.00001 0.00000 -3.11166 D52 -0.02672 -0.00000 -0.00000 -0.00000 -0.00000 -0.02672 D53 -0.02147 0.00000 -0.00000 0.00000 0.00000 -0.02146 D54 3.06348 -0.00000 -0.00000 -0.00000 -0.00000 3.06348 D55 0.05213 -0.00000 0.00000 -0.00000 -0.00000 0.05213 D56 -3.12672 -0.00000 0.00000 -0.00002 -0.00001 -3.12673 D57 -3.03688 -0.00000 0.00000 -0.00000 -0.00000 -3.03688 D58 0.06746 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-0.00000 0.00000 3.13510 D77 -3.13076 -0.00000 -0.00001 -0.00001 -0.00001 -3.13077 D78 0.00088 -0.00000 -0.00000 -0.00000 -0.00001 0.00087 D79 -3.08301 -0.00000 -0.00007 -0.00001 -0.00009 -3.08310 D80 0.05884 -0.00000 -0.00007 -0.00001 -0.00008 0.05876 D81 0.06909 -0.00000 -0.00008 -0.00002 -0.00009 0.06900 D82 -3.07224 -0.00000 -0.00007 -0.00001 -0.00009 -3.07232 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00771 -0.00000 -0.00000 -0.00000 -0.00001 0.00770 D85 0.00245 -0.00000 -0.00000 -0.00000 -0.00000 0.00244 D86 -3.13415 -0.00000 -0.00001 -0.00000 -0.00001 -3.13416 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00119 0.00000 -0.00000 0.00000 -0.00000 -0.00119 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00222 D90 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14087 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D93 3.13590 0.00000 0.00001 0.00000 0.00001 3.13590 D94 -0.00416 0.00000 0.00000 0.00000 0.00001 -0.00415 D95 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D97 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D98 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00216 D99 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00016 D103 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14066 0.00000 -0.00000 0.00000 0.00000 3.14066 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.423783D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189649 5.354934 7.721904 2 9 0 -0.343079 7.430820 1.432125 3 9 0 2.933213 10.160923 4.812345 4 8 0 2.702881 5.928969 5.037028 5 1 0 1.756656 5.737609 4.979524 6 7 0 5.193957 6.071038 1.653704 7 7 0 4.919584 8.138428 2.532124 8 7 0 4.745638 7.190818 3.481291 9 7 0 1.869602 7.727538 8.747028 10 7 0 -0.082293 9.143647 15.958621 11 6 0 5.186199 7.416316 1.458683 12 6 0 4.908683 5.968545 2.939542 13 6 0 4.396838 7.547440 4.834172 14 6 0 2.891419 7.321309 5.128897 15 6 0 2.002028 8.103450 4.108169 16 6 0 1.187998 7.402458 3.212479 17 6 0 0.435583 8.118402 2.292732 18 6 0 0.421432 9.514406 2.275519 19 6 0 1.254610 10.208498 3.138772 20 6 0 2.034354 9.495961 4.011290 21 6 0 2.538060 7.843984 6.466831 22 6 0 2.189465 7.122543 7.591464 23 6 0 1.766561 5.502936 9.343708 24 6 0 1.638302 6.850056 9.728856 25 6 0 1.271947 7.319321 11.074219 26 6 0 1.091362 6.426547 12.139696 27 6 0 0.743045 6.891337 13.398354 28 6 0 0.570797 8.266468 13.607857 29 6 0 0.751197 9.168698 12.549320 30 6 0 1.098935 8.693445 11.295674 31 6 0 0.210755 8.750019 14.904444 32 1 0 5.388888 7.878428 0.501734 33 1 0 4.812415 5.058285 3.513229 34 1 0 1.161674 6.319867 3.175599 35 1 0 -0.285029 10.012340 1.610888 36 1 0 2.547433 8.921889 6.592240 37 1 0 1.621423 4.619821 9.951390 38 1 0 1.224943 5.359454 12.000389 39 1 0 0.605413 6.195810 14.218761 40 1 0 0.617791 10.232234 12.714421 41 1 0 1.239655 9.383215 10.471256 42 1 0 4.652059 8.595402 4.975186 43 1 0 4.972957 6.932392 5.529535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091216 0.000000 3 F 5.667093 5.441823 0.000000 4 O 2.793113 4.952651 4.244168 0.000000 5 H 2.802602 4.456443 4.580168 0.967092 0.000000 6 N 6.808945 5.705863 5.640491 4.203871 4.794507 7 N 6.491087 5.422760 3.638072 4.008744 4.664527 8 N 5.280753 5.491058 3.725334 2.861021 3.645618 9 N 2.604334 7.647994 4.747037 4.206341 4.262237 10 N 9.346634 14.629452 11.591704 11.720603 11.641452 11 C 7.242689 5.529361 4.884246 4.602568 5.193856 12 C 5.535400 5.656108 4.998590 3.044106 3.761666 13 C 4.244734 5.835609 2.995491 2.351614 3.204244 14 C 3.329083 4.913257 2.857509 1.408047 1.953997 15 C 4.544075 3.621211 2.365622 2.466240 2.533114 16 C 5.052779 2.348332 3.635172 2.791956 2.493499 17 C 6.339512 1.348973 4.093714 4.179164 3.825213 18 C 7.077493 2.374262 3.628018 5.068165 4.833080 19 C 6.740659 3.630530 2.370827 4.900534 4.860994 20 C 5.562452 4.070514 1.375431 3.771272 3.890989 21 C 2.809265 5.815490 2.874312 2.395576 2.694344 22 C 1.772415 6.666804 4.184306 2.865895 2.987909 23 C 1.682603 8.411924 6.602361 4.427831 4.370500 24 C 2.562660 8.549789 6.067183 4.898466 4.879314 25 C 3.992368 9.777050 7.074289 6.358327 6.315225 26 C 4.676694 10.849804 8.427813 7.300168 7.223940 27 C 6.056011 12.027524 9.444923 8.641694 8.557757 28 C 6.763294 12.238542 9.302203 9.136125 9.069152 29 C 6.318060 11.305295 8.099783 8.410674 8.371686 30 C 5.010703 10.048045 6.895768 7.027490 7.004521 31 C 8.187276 13.548077 10.547648 10.561008 10.486585 32 H 8.290597 5.824210 5.460906 5.619957 6.150351 33 H 4.967882 6.044753 5.590709 2.744120 3.456757 34 H 4.759908 2.556991 4.535526 2.448068 1.986749 35 H 8.072173 2.588353 4.541859 6.110643 5.812874 36 H 3.758633 6.099601 2.202738 3.376450 3.655930 37 H 2.415342 9.183619 7.670357 5.199459 5.097764 38 H 4.385899 10.882898 8.811371 7.141221 7.051119 39 H 6.739883 12.881108 10.470025 9.422037 9.321953 40 H 7.154300 11.664536 8.234626 9.044780 9.018165 41 H 4.968749 9.382046 5.957872 6.603308 6.611872 42 H 4.910046 6.233854 2.330623 3.303480 4.068213 43 H 3.878357 6.730337 3.885657 2.530349 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262963 0.000000 8 N 2.189743 1.352457 0.000000 9 N 8.006908 6.935147 6.023922 0.000000 10 N 15.553469 14.363150 13.520585 7.604100 0.000000 11 C 1.359363 1.320910 2.082279 8.013529 15.523817 12 C 1.321085 2.207827 1.346858 6.786528 14.299914 13 C 3.595906 2.433507 1.441918 4.661524 12.098094 14 C 4.352222 3.394756 2.483901 3.781534 11.377469 15 C 4.510378 3.316214 2.958592 4.655949 12.077235 16 C 4.500018 3.863841 3.574052 5.585830 12.927085 17 C 5.219404 4.490431 4.566142 6.623226 13.714075 18 C 5.917807 4.710895 5.054869 6.868080 13.697390 19 C 5.902751 4.252676 4.627201 6.163272 12.933281 20 C 5.222203 3.515022 3.598005 5.057833 12.138494 21 C 5.776099 4.608717 3.770076 2.379012 9.932244 22 C 6.737183 5.838022 4.840683 1.343004 8.902531 23 C 8.438362 7.955190 6.789093 2.305537 7.773681 24 C 8.857631 8.013717 6.985966 1.336959 6.857914 25 C 10.280393 9.324354 8.350784 2.437139 5.386977 26 C 11.265598 10.482903 9.428988 3.715969 4.831593 27 C 12.586513 11.707847 10.698532 4.858312 3.508426 28 C 13.003665 11.899588 11.006073 5.060138 2.592694 29 C 12.167501 10.898676 10.104292 4.217250 3.509796 30 C 10.798788 9.576284 8.753337 2.832402 4.831259 31 C 14.408031 13.252223 12.388894 6.458406 1.162803 32 H 2.152136 2.100078 3.124794 8.966215 16.445363 33 H 2.151529 3.234399 2.133818 6.570976 13.983424 34 H 4.317104 4.224110 3.700918 5.789950 13.150166 35 H 6.749444 5.607871 6.063580 7.796618 14.375436 36 H 6.286540 4.767122 4.184102 2.555199 9.731071 37 H 9.149898 8.848953 7.631050 3.342153 7.710673 38 H 11.104653 10.536656 9.398097 4.075263 5.629972 39 H 13.377256 12.608066 11.550964 5.821015 3.491389 40 H 12.672660 11.250272 10.561251 4.856000 3.492846 41 H 10.215491 8.838619 8.121461 2.472056 5.649435 42 H 4.206937 2.499790 2.052641 4.766765 11.972907 43 H 3.976536 3.231385 2.076960 4.540411 11.798773 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469036 2.518832 0.000000 14 C 4.329609 3.269955 1.550576 0.000000 15 C 4.198914 3.791062 2.563463 1.563536 0.000000 16 C 4.365959 3.996760 3.598272 2.565324 1.398676 17 C 4.874107 5.004884 4.740934 3.835403 2.397871 18 C 5.269934 5.757558 5.120499 4.364891 2.801373 19 C 5.106503 5.600817 4.453000 3.869833 2.435076 20 C 4.557944 4.674727 3.170993 2.590891 1.396251 21 C 5.681292 4.645309 2.491700 1.479229 2.432681 22 C 6.832110 5.510557 3.557485 2.568362 3.623625 23 C 8.805031 7.148641 5.606628 4.726142 5.850554 24 C 9.016872 7.587307 5.661607 4.790824 5.770217 25 C 10.382163 9.012403 6.982490 6.161943 7.047958 26 C 11.481784 9.971185 8.096496 7.293291 8.255103 27 C 12.750410 11.295611 9.334125 8.554782 9.453136 28 C 13.024097 11.743536 9.598601 8.841457 9.608280 29 C 12.072378 10.948676 8.685775 7.940785 8.599556 30 C 10.728615 9.579363 7.344420 6.566954 7.268004 31 C 14.398690 13.151654 10.971776 10.236624 10.962949 32 H 1.081841 3.133872 4.456875 5.287568 4.952558 33 H 3.149791 1.080259 2.848419 3.379629 4.186318 34 H 4.510743 3.770839 3.837197 2.794687 2.181066 35 H 6.057792 6.715076 6.195577 5.450491 3.887275 36 H 5.965169 5.257370 2.898312 2.195804 2.671688 37 H 9.625699 7.860735 6.516119 5.671628 6.813498 38 H 11.447699 9.799994 8.136515 7.337807 8.391693 39 H 13.612231 12.074376 10.211382 9.440243 10.383337 40 H 12.469618 11.495175 9.142628 8.437004 8.973037 41 H 10.033462 9.047013 6.716740 5.959914 6.535127 42 H 3.747178 3.333179 1.087771 2.178714 2.831325 43 H 4.105057 2.764271 1.092578 2.155126 3.495436 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434306 1.396182 0.000000 19 C 2.807798 2.398977 1.386057 0.000000 20 C 2.395239 2.721613 2.369548 1.370036 0.000000 21 C 3.550833 4.681753 4.983725 4.279503 3.002070 22 C 4.500756 5.669603 6.091488 5.497595 4.298235 23 C 6.444757 7.637305 8.237752 7.804207 6.667131 24 C 6.555234 7.638793 8.008231 7.406454 6.312545 25 C 7.862628 8.857344 9.108177 8.445055 7.429938 26 C 8.980921 10.012747 10.357879 9.764550 8.739651 27 C 10.208393 11.177435 11.432471 10.794642 9.826928 28 C 10.449466 11.316901 11.401821 10.669621 9.785077 29 C 9.512466 10.315053 10.284904 9.481194 8.640113 30 C 8.186124 9.045643 9.082740 8.297871 7.387915 31 C 11.809867 12.629519 12.653790 11.901589 11.069902 32 H 5.022166 5.272617 5.522531 5.429130 5.117255 33 H 4.326892 5.478192 6.377278 6.270797 5.259150 34 H 1.083539 2.131054 3.400468 3.889916 3.398164 35 H 3.397998 2.138036 1.090303 2.177933 3.377590 36 H 3.947090 4.857084 4.848199 3.905534 2.693346 37 H 7.303687 8.503018 9.182371 8.819276 7.696235 38 H 9.022339 10.122919 10.605770 10.101603 9.032804 39 H 11.087545 12.081198 12.397094 11.802088 10.822445 40 H 9.930744 10.635463 10.465396 9.596831 8.848346 41 H 7.524355 8.314718 8.237524 7.378797 6.509640 42 H 4.065707 5.020135 5.102056 4.185351 2.931294 43 H 4.462692 5.698357 6.162126 5.502247 4.184775 21 22 23 24 25 21 C 0.000000 22 C 1.380869 0.000000 23 C 3.788422 2.423289 0.000000 24 C 3.526793 2.224066 1.406955 0.000000 25 C 4.806905 3.606957 2.557063 1.471200 0.000000 26 C 6.023575 4.730396 3.021010 2.508117 1.401748 27 C 7.223270 5.988785 4.406291 3.777354 2.421676 28 C 7.419088 6.334479 5.220147 4.265260 2.794283 29 C 6.476451 5.552990 4.974407 3.757403 2.422250 30 C 5.109833 4.168712 3.799375 2.478693 1.402566 31 C 8.799464 7.748783 6.624641 5.695126 4.224174 32 H 6.611413 7.814854 9.846051 10.013202 11.359544 33 H 4.653663 5.270013 6.593135 7.205516 8.649611 34 H 3.879379 4.604401 6.251307 6.591923 7.962366 35 H 6.020945 7.088113 9.183695 8.921919 9.961483 36 H 1.085216 2.089076 4.457531 3.867476 4.927801 37 H 4.835040 3.486479 1.081774 2.241373 2.944517 38 H 6.206242 4.845348 2.715123 2.748204 2.168198 39 H 8.157452 6.876708 5.059099 4.653402 3.405098 40 H 6.958703 6.195565 5.920105 4.625383 3.406353 41 H 4.482243 3.782324 4.074992 2.669639 2.150410 42 H 2.694183 3.883117 6.080578 5.892905 7.088846 43 H 2.763738 3.469227 5.183843 5.362928 6.677628 26 27 28 29 30 26 C 0.000000 27 C 1.386209 0.000000 28 C 2.410766 1.401623 0.000000 29 C 2.793366 2.430493 1.402520 0.000000 30 C 2.418937 2.792045 2.409861 1.385069 0.000000 31 C 3.717233 2.450784 1.429891 2.452341 3.716892 32 H 12.490750 13.743399 13.969074 12.973716 11.643757 33 H 9.493909 10.845993 11.409876 10.725667 9.357926 34 H 8.965007 10.247271 10.628753 9.805661 8.460108 35 H 11.207504 12.236909 12.153508 11.019745 9.871672 36 H 6.254689 7.328175 7.318165 6.226892 4.926726 37 H 2.886851 4.220532 5.269877 5.310255 4.321401 38 H 1.084407 2.129130 3.385645 3.877641 3.409986 39 H 2.147533 1.084328 2.159173 3.412674 3.876362 40 H 3.877864 3.412484 2.159785 1.084511 2.147607 41 H 3.398170 3.876078 3.395991 2.145451 1.084089 42 H 8.289311 9.441079 9.554470 8.538905 7.251404 43 H 7.682244 8.933765 9.296131 8.491272 7.166430 31 32 33 34 35 31 C 0.000000 32 H 15.330061 0.000000 33 H 12.828249 4.165889 0.000000 34 H 12.015644 5.239084 3.877305 0.000000 35 H 13.362555 6.162559 7.358363 4.263289 0.000000 36 H 8.636107 6.801245 5.434878 4.512681 5.833163 37 H 6.601611 10.682149 7.198931 7.000919 10.113248 38 H 4.577996 12.486102 9.219141 8.877124 11.483514 39 H 2.673930 14.624283 11.558601 11.057859 13.202925 40 H 2.675600 13.321167 11.358986 10.324319 11.142346 41 H 4.594858 10.902838 8.937773 7.913078 9.012579 42 H 10.878384 4.590070 3.830696 4.538652 6.140118 43 H 10.671047 5.132910 2.757452 4.521291 7.244880 36 37 38 39 40 36 H 0.000000 37 H 5.536170 0.000000 38 H 6.609690 2.214193 0.000000 39 H 8.328672 4.661167 2.450405 0.000000 40 H 6.551460 6.335677 4.962103 4.307657 0.000000 41 H 4.119450 4.806862 4.304546 4.960403 2.477769 42 H 2.674118 7.053552 8.459903 10.371936 8.879769 43 H 3.312191 6.011120 7.641577 9.752981 9.026573 41 42 43 41 H 0.000000 42 H 6.517049 0.000000 43 H 6.660682 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): 0.3149410 0.0583573 0.0551881 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6121531501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000052 -0.000025 0.000010 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3023 2926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2522 1377. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 0.000000052 -0.000000435 2 9 -0.000001702 0.000001085 0.000000760 3 9 0.000000258 0.000000266 0.000000286 4 8 -0.000002067 0.000000623 0.000000149 5 1 -0.000000352 0.000000104 -0.000000130 6 7 -0.000002445 -0.000000565 -0.000000261 7 7 -0.000000459 -0.000000233 0.000000174 8 7 -0.000001865 0.000000114 -0.000000500 9 7 0.000000158 0.000000299 0.000001362 10 7 0.000002604 0.000000325 0.000001134 11 6 -0.000001372 -0.000001690 -0.000001031 12 6 -0.000000726 -0.000001161 -0.000001376 13 6 0.000000857 -0.000000269 -0.000001539 14 6 -0.000000463 -0.000002082 0.000000339 15 6 -0.000001892 0.000002514 -0.000002212 16 6 -0.000001030 -0.000000190 0.000000651 17 6 -0.000000514 0.000000125 0.000000766 18 6 -0.000001022 0.000002220 0.000000615 19 6 0.000000363 0.000000057 0.000000555 20 6 0.000000169 -0.000000745 0.000000039 21 6 -0.000000102 0.000000537 0.000001543 22 6 0.000000228 -0.000001003 -0.000001786 23 6 -0.000000803 -0.000000121 0.000000952 24 6 0.000001334 0.000000270 -0.000001958 25 6 0.000000772 -0.000000531 0.000000887 26 6 0.000000776 -0.000000158 0.000000771 27 6 0.000001521 -0.000000899 0.000000152 28 6 0.000001621 0.000000675 0.000001158 29 6 0.000002036 0.000000292 -0.000000112 30 6 0.000001297 0.000000944 0.000000827 31 6 0.000002797 -0.000000334 -0.000000590 32 1 -0.000001608 -0.000000488 -0.000000486 33 1 -0.000001552 -0.000000571 -0.000001075 34 1 -0.000000965 0.000000866 0.000000214 35 1 0.000000011 0.000001198 0.000000700 36 1 0.000000371 -0.000000354 -0.000000238 37 1 -0.000000139 0.000000155 -0.000000146 38 1 0.000000423 0.000000234 0.000000149 39 1 0.000001364 0.000000117 0.000000161 40 1 0.000002359 0.000000075 0.000000475 41 1 0.000001470 -0.000000063 0.000000457 42 1 -0.000000555 -0.000000980 -0.000000469 43 1 -0.000000959 -0.000000707 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002797 RMS 0.000001034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001408 RMS 0.000000317 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -1.77D-10 DEPred=-1.42D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.13D-04 DXMaxT set to 1.40D-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 --- 0.00045 0.00290 0.00408 0.00650 0.01100 Eigenvalues --- 0.01192 0.01508 0.01547 0.01685 0.01785 Eigenvalues --- 0.01810 0.01866 0.02001 0.02054 0.02064 Eigenvalues --- 0.02083 0.02119 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02191 0.02200 0.02207 0.02228 Eigenvalues --- 0.02292 0.02346 0.02401 0.02456 0.02498 Eigenvalues --- 0.02525 0.03388 0.04058 0.04671 0.04950 Eigenvalues --- 0.05500 0.06250 0.06630 0.07055 0.07369 Eigenvalues --- 0.07620 0.08469 0.09477 0.11193 0.12737 Eigenvalues --- 0.14735 0.15725 0.15883 0.15925 0.15978 Eigenvalues --- 0.16003 0.16005 0.16011 0.16027 0.16085 Eigenvalues --- 0.16229 0.16777 0.19311 0.20975 0.22045 Eigenvalues --- 0.22361 0.22987 0.23194 0.23642 0.23805 Eigenvalues --- 0.23918 0.23965 0.24367 0.24880 0.25028 Eigenvalues --- 0.25110 0.25121 0.25449 0.25847 0.26655 Eigenvalues --- 0.27569 0.28150 0.31701 0.32916 0.34285 Eigenvalues --- 0.34451 0.34763 0.34976 0.35223 0.35319 Eigenvalues --- 0.35354 0.35379 0.35444 0.35533 0.35764 Eigenvalues --- 0.35848 0.35911 0.36437 0.37327 0.39059 Eigenvalues --- 0.39961 0.40852 0.41378 0.41711 0.42371 Eigenvalues --- 0.43112 0.44304 0.45272 0.45541 0.46488 Eigenvalues --- 0.46599 0.46625 0.47049 0.47627 0.48916 Eigenvalues --- 0.49111 0.50389 0.51488 0.52012 0.52193 Eigenvalues --- 0.53468 0.54224 0.55032 0.56531 0.58815 Eigenvalues --- 0.61192 0.65601 1.27085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.41928619D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.54774915D-04 Quartic linear search produced a step of 0.11318. Iteration 1 RMS(Cart)= 0.00008870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 -0.00000 -0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 0.00000 0.00000 0.00000 0.00000 3.17966 R3 2.54919 0.00000 0.00000 0.00000 0.00000 2.54919 R4 2.59919 0.00000 -0.00000 -0.00000 -0.00000 2.59919 R5 1.82754 -0.00000 0.00000 0.00000 0.00000 1.82754 R6 2.66082 -0.00000 -0.00000 -0.00000 -0.00000 2.66082 R7 2.56882 -0.00000 -0.00000 -0.00000 -0.00000 2.56882 R8 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 -0.00000 -0.00000 -0.00000 -0.00000 2.55577 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.54519 0.00000 0.00000 0.00000 0.00000 2.54519 R12 2.72483 -0.00000 -0.00000 -0.00000 -0.00000 2.72483 R13 2.53791 0.00000 0.00000 0.00000 0.00000 2.53791 R14 2.52649 -0.00000 -0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 0.00000 -0.00000 0.00000 -0.00000 2.19738 R16 2.04438 -0.00000 -0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.93016 0.00000 0.00000 0.00000 0.00000 2.93017 R19 2.05559 -0.00000 -0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R21 2.95466 0.00000 0.00000 0.00000 0.00000 2.95466 R22 2.79534 0.00000 0.00000 0.00000 0.00000 2.79534 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 -0.00000 -0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 -0.00000 0.00000 0.00000 0.00000 2.62164 R26 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 0.00000 -0.00000 0.00000 0.00000 2.63840 R28 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R29 2.06037 -0.00000 -0.00000 -0.00000 -0.00000 2.06037 R30 2.58899 -0.00000 0.00000 0.00000 0.00000 2.58899 R31 2.60946 -0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 -0.00000 -0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 -0.00000 0.00000 -0.00000 0.00000 2.65876 R34 2.04426 -0.00000 -0.00000 -0.00000 -0.00000 2.04426 R35 2.78016 0.00000 0.00000 0.00000 0.00000 2.78017 R36 2.64892 0.00000 0.00000 0.00000 0.00000 2.64892 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R39 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 R40 2.64868 0.00000 0.00000 0.00000 0.00000 2.64869 R41 2.04908 -0.00000 0.00000 -0.00000 0.00000 2.04908 R42 2.65038 0.00000 -0.00000 0.00000 0.00000 2.65038 R43 2.70210 -0.00000 0.00000 -0.00000 -0.00000 2.70210 R44 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R46 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55398 -0.00000 0.00000 0.00000 0.00000 1.55398 A2 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A3 1.78768 -0.00000 -0.00000 -0.00000 -0.00000 1.78768 A4 1.78570 -0.00000 -0.00000 -0.00000 -0.00000 1.78570 A5 1.91557 0.00000 -0.00000 0.00000 0.00000 1.91557 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25380 0.00000 -0.00000 -0.00000 -0.00000 2.25380 A8 1.95781 -0.00000 -0.00000 -0.00000 -0.00000 1.95780 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12132 -0.00000 -0.00000 -0.00000 -0.00000 2.12132 A12 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A13 2.21619 -0.00000 -0.00000 -0.00000 -0.00000 2.21619 A14 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A15 1.95749 0.00000 0.00000 0.00000 0.00000 1.95749 A16 1.87879 0.00000 0.00000 0.00000 0.00000 1.87879 A17 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A18 1.92160 -0.00000 -0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 -0.00000 -0.00000 -0.00000 -0.00000 1.88481 A20 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A21 1.83569 0.00000 0.00000 0.00000 0.00000 1.83569 A22 1.95616 0.00000 -0.00000 0.00000 0.00000 1.95616 A23 1.95673 -0.00000 0.00000 -0.00000 -0.00000 1.95673 A24 1.93395 -0.00000 -0.00000 -0.00001 -0.00001 1.93395 A25 1.93084 -0.00000 -0.00000 -0.00001 -0.00001 1.93083 A26 1.85234 0.00000 0.00000 0.00001 0.00001 1.85235 A27 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A28 2.13061 -0.00000 0.00000 -0.00000 0.00000 2.13061 A29 2.05882 0.00000 0.00000 0.00000 0.00000 2.05882 A30 2.07323 -0.00000 -0.00000 -0.00000 -0.00000 2.07323 A31 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A32 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 A33 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 A34 2.08970 0.00000 -0.00000 -0.00000 -0.00000 2.08970 A35 2.12901 -0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.07937 -0.00000 -0.00000 -0.00000 -0.00000 2.07937 A37 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A38 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A39 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A40 2.04528 0.00000 0.00000 0.00000 0.00000 2.04529 A41 2.08450 -0.00000 -0.00000 0.00000 0.00000 2.08450 A42 2.15281 -0.00000 -0.00000 -0.00000 -0.00000 2.15281 A43 2.22982 -0.00000 -0.00000 -0.00000 -0.00000 2.22981 A44 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 A45 2.01197 0.00000 -0.00000 0.00000 0.00000 2.01197 A46 1.96704 -0.00000 -0.00000 0.00000 0.00000 1.96704 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12415 -0.00000 -0.00000 -0.00000 -0.00000 2.12414 A49 1.95088 -0.00000 -0.00000 -0.00000 -0.00000 1.95088 A50 2.09830 0.00000 -0.00000 0.00000 0.00000 2.09830 A51 2.23399 0.00000 0.00000 -0.00000 -0.00000 2.23398 A52 1.99502 0.00000 0.00000 0.00000 0.00000 1.99502 A53 2.10052 0.00000 -0.00000 0.00000 0.00000 2.10052 A54 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18760 A55 2.12236 0.00000 0.00000 -0.00000 -0.00000 2.12236 A56 2.08014 -0.00000 -0.00000 0.00000 0.00000 2.08014 A57 2.08068 0.00000 -0.00000 0.00000 0.00000 2.08068 A58 2.10480 0.00000 0.00000 -0.00000 -0.00000 2.10480 A59 2.10972 0.00000 0.00000 -0.00000 -0.00000 2.10972 A60 2.06865 -0.00000 -0.00000 0.00000 0.00000 2.06865 A61 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A62 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A63 2.09511 0.00000 -0.00000 -0.00000 -0.00000 2.09511 A64 2.09730 0.00000 -0.00000 0.00000 0.00000 2.09730 A65 2.09239 -0.00000 0.00000 -0.00000 0.00000 2.09239 A66 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A67 2.08827 -0.00000 0.00000 -0.00000 0.00000 2.08827 A68 2.09454 0.00000 -0.00000 0.00000 0.00000 2.09454 A69 2.10037 -0.00000 -0.00000 -0.00000 -0.00000 2.10037 A70 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A71 2.07977 -0.00000 -0.00000 -0.00000 -0.00000 2.07977 A72 2.09738 0.00000 -0.00000 0.00000 0.00000 2.09738 A73 3.14198 -0.00000 0.00000 0.00000 0.00000 3.14198 A74 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 -0.00688 0.00000 -0.00000 0.00000 0.00000 -0.00687 D2 3.08037 -0.00000 -0.00000 -0.00001 -0.00001 3.08037 D3 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D4 3.13677 0.00000 0.00000 -0.00001 -0.00001 3.13677 D5 -2.88455 0.00000 -0.00000 -0.00000 -0.00001 -2.88456 D6 -0.78178 -0.00000 -0.00000 -0.00001 -0.00001 -0.78179 D7 1.29933 0.00000 -0.00000 0.00000 0.00000 1.29933 D8 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D9 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D10 -0.00440 0.00000 -0.00000 0.00001 0.00001 -0.00440 D11 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D12 -0.00380 0.00000 -0.00000 0.00001 0.00001 -0.00379 D13 -3.11446 0.00000 -0.00000 0.00001 0.00001 -3.11445 D14 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D15 -3.13303 -0.00000 0.00000 -0.00000 -0.00000 -3.13303 D16 0.00544 -0.00000 0.00000 -0.00001 -0.00001 0.00543 D17 -3.13801 -0.00000 0.00000 -0.00000 -0.00000 -3.13801 D18 3.11288 -0.00000 0.00000 -0.00001 -0.00001 3.11288 D19 -0.03057 -0.00000 -0.00000 -0.00000 -0.00000 -0.03057 D20 1.78131 0.00000 -0.00000 -0.00000 -0.00000 1.78130 D21 -0.33506 0.00000 -0.00000 0.00000 0.00000 -0.33506 D22 -2.41226 -0.00000 -0.00000 -0.00000 -0.00000 -2.41226 D23 -1.32275 -0.00000 0.00000 -0.00000 -0.00000 -1.32276 D24 2.84406 0.00000 0.00000 -0.00000 -0.00000 2.84406 D25 0.76687 -0.00000 0.00000 -0.00000 -0.00000 0.76687 D26 0.01012 -0.00000 -0.00000 0.00000 0.00000 0.01012 D27 -3.07948 0.00000 0.00000 0.00001 0.00001 -3.07947 D28 -0.00880 -0.00000 0.00000 -0.00001 -0.00001 -0.00881 D29 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D30 1.14141 0.00000 -0.00000 0.00001 0.00000 1.14141 D31 -0.97594 0.00000 -0.00000 0.00001 0.00000 -0.97593 D32 -3.02545 -0.00000 -0.00000 0.00000 -0.00000 -3.02545 D33 -3.05021 0.00000 -0.00000 0.00001 0.00000 -3.05020 D34 1.11563 0.00000 -0.00000 0.00001 0.00001 1.11564 D35 -0.93388 -0.00000 -0.00000 0.00000 -0.00000 -0.93388 D36 -0.96141 0.00000 -0.00000 0.00001 0.00000 -0.96141 D37 -3.07875 0.00000 -0.00000 0.00001 0.00001 -3.07875 D38 1.15492 -0.00000 -0.00000 0.00000 -0.00000 1.15492 D39 -0.04184 0.00000 -0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12986 0.00000 -0.00000 -0.00000 -0.00000 -3.12986 D41 2.00289 0.00000 -0.00000 -0.00001 -0.00001 2.00288 D42 -1.08513 0.00000 -0.00000 -0.00000 -0.00000 -1.08513 D43 -2.18331 0.00000 -0.00000 -0.00001 -0.00001 -2.18332 D44 1.01186 0.00000 -0.00000 -0.00001 -0.00001 1.01185 D45 0.11270 0.00000 0.00000 0.00002 0.00002 0.11272 D46 -3.02570 0.00000 0.00000 0.00001 0.00001 -3.02569 D47 -1.93037 -0.00000 0.00000 0.00003 0.00003 -1.93035 D48 1.21442 -0.00000 0.00000 0.00001 0.00002 1.21443 D49 2.25379 0.00000 0.00000 0.00003 0.00003 2.25382 D50 -0.88460 0.00000 0.00000 0.00002 0.00002 -0.88458 D51 -3.11166 0.00000 0.00000 0.00000 0.00000 -3.11166 D52 -0.02672 -0.00000 -0.00000 -0.00000 -0.00000 -0.02672 D53 -0.02146 0.00000 0.00000 -0.00000 0.00000 -0.02146 D54 3.06348 -0.00000 -0.00000 -0.00000 -0.00000 3.06347 D55 0.05213 -0.00000 -0.00000 -0.00001 -0.00001 0.05211 D56 -3.12673 -0.00000 -0.00000 -0.00001 -0.00001 -3.12674 D57 -3.03688 -0.00000 -0.00000 -0.00001 -0.00001 -3.03689 D58 0.06745 -0.00000 -0.00000 -0.00000 -0.00001 0.06744 D59 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D60 -0.05140 0.00000 0.00000 0.00001 0.00001 -0.05139 D61 0.05175 0.00000 0.00000 0.00000 0.00001 0.05175 D62 -3.13851 0.00000 0.00000 0.00001 0.00001 -3.13850 D63 -3.10965 -0.00000 -0.00000 -0.00000 -0.00000 -3.10966 D64 0.08195 -0.00000 -0.00000 -0.00001 -0.00001 0.08194 D65 0.08132 -0.00000 -0.00000 -0.00001 -0.00001 0.08131 D66 -3.01026 -0.00000 -0.00000 -0.00001 -0.00002 -3.01028 D67 -0.03586 -0.00000 0.00000 0.00000 0.00000 -0.03586 D68 3.05329 0.00000 0.00000 0.00001 0.00001 3.05330 D69 3.06526 0.00000 -0.00000 0.00001 0.00001 3.06527 D70 -0.03827 0.00000 0.00000 0.00000 0.00000 -0.03827 D71 0.07702 0.00000 0.00000 -0.00001 -0.00001 0.07701 D72 -3.12350 -0.00000 0.00000 -0.00002 -0.00002 -3.12352 D73 -3.06772 0.00000 0.00000 -0.00000 -0.00000 -3.06772 D74 0.01494 -0.00000 0.00000 -0.00001 -0.00001 0.01493 D75 0.00346 0.00000 -0.00000 0.00001 0.00001 0.00347 D76 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D77 -3.13077 -0.00000 -0.00000 0.00001 0.00001 -3.13076 D78 0.00087 -0.00000 -0.00000 0.00001 0.00001 0.00088 D79 -3.08310 -0.00000 -0.00001 0.00013 0.00012 -3.08298 D80 0.05876 -0.00000 -0.00001 0.00013 0.00012 0.05888 D81 0.06900 0.00000 -0.00001 0.00014 0.00013 0.06913 D82 -3.07232 0.00000 -0.00001 0.00013 0.00012 -3.07220 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00770 -0.00000 -0.00000 0.00001 0.00001 0.00771 D85 0.00244 -0.00000 -0.00000 0.00000 0.00000 0.00244 D86 -3.13416 -0.00000 -0.00000 0.00001 0.00001 -3.13415 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D89 -0.00222 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D93 3.13590 0.00000 0.00000 -0.00001 -0.00001 3.13590 D94 -0.00415 0.00000 0.00000 -0.00001 -0.00001 -0.00416 D95 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D96 3.14096 -0.00000 -0.00000 0.00000 0.00000 3.14096 D97 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13900 D98 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D99 0.00128 -0.00000 -0.00000 0.00000 0.00000 0.00128 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D102 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14051 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 0.000537 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-5.418389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189591 5.354939 7.721896 2 9 0 -0.343023 7.430871 1.432037 3 9 0 2.933210 10.160927 4.812354 4 8 0 2.702813 5.928976 5.037024 5 1 0 1.756586 5.737631 4.979509 6 7 0 5.193949 6.071009 1.653740 7 7 0 4.919601 8.138402 2.532161 8 7 0 4.745622 7.190794 3.481322 9 7 0 1.869572 7.727544 8.747029 10 7 0 -0.082229 9.143623 15.958656 11 6 0 5.186216 7.416288 1.458722 12 6 0 4.908661 5.968519 2.939575 13 6 0 4.396804 7.547417 4.834197 14 6 0 2.891374 7.321311 5.128896 15 6 0 2.002021 8.103468 4.108144 16 6 0 1.188006 7.402486 3.212433 17 6 0 0.435628 8.118441 2.292664 18 6 0 0.421505 9.514446 2.275443 19 6 0 1.254668 10.208524 3.138720 20 6 0 2.034373 9.495977 4.011266 21 6 0 2.538010 7.843990 6.466827 22 6 0 2.189417 7.122548 7.591460 23 6 0 1.766522 5.502940 9.343705 24 6 0 1.638281 6.850061 9.728857 25 6 0 1.271946 7.319322 11.074228 26 6 0 1.091511 6.426554 12.139735 27 6 0 0.743212 6.891336 13.398400 28 6 0 0.570830 8.266455 13.607879 29 6 0 0.751082 9.168679 12.549312 30 6 0 1.098804 8.693433 11.295659 31 6 0 0.210806 8.750000 14.904473 32 1 0 5.388924 7.878399 0.501778 33 1 0 4.812372 5.058257 3.513257 34 1 0 1.161671 6.319896 3.175552 35 1 0 -0.284919 10.012393 1.610783 36 1 0 2.547388 8.921895 6.592237 37 1 0 1.621376 4.619827 9.951388 38 1 0 1.225206 5.359471 12.000447 39 1 0 0.605697 6.195816 14.218832 40 1 0 0.617572 10.232205 12.714394 41 1 0 1.239411 9.383197 10.471217 42 1 0 4.652037 8.595375 4.975220 43 1 0 4.972899 6.932357 5.529568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091259 0.000000 3 F 5.667091 5.441825 0.000000 4 O 2.793109 4.952649 4.244170 0.000000 5 H 2.802613 4.456453 4.580168 0.967092 0.000000 6 N 6.808924 5.705824 5.640498 4.203872 4.794512 7 N 6.491068 5.422737 3.638081 4.008747 4.664534 8 N 5.280731 5.491040 3.725343 2.861024 3.645625 9 N 2.604336 7.648052 4.747036 4.206338 4.262245 10 N 9.346631 14.629566 11.591714 11.720600 11.641465 11 C 7.242670 5.529322 4.884253 4.602567 5.193861 12 C 5.535379 5.656088 4.998600 3.044112 3.761678 13 C 4.244709 5.835600 2.995500 2.351616 3.204247 14 C 3.329079 4.913256 2.857511 1.408046 1.953997 15 C 4.544094 3.621210 2.365622 2.466240 2.533120 16 C 5.052809 2.348332 3.635173 2.791954 2.493508 17 C 6.339550 1.348973 4.093715 4.179162 3.825221 18 C 7.077533 2.374262 3.628019 5.068164 4.833088 19 C 6.740688 3.630529 2.370827 4.900532 4.860999 20 C 5.562469 4.070515 1.375431 3.771271 3.890993 21 C 2.809265 5.815507 2.874310 2.395575 2.694344 22 C 1.772414 6.666843 4.184305 2.865891 2.987914 23 C 1.682604 8.411990 6.602359 4.427827 4.370514 24 C 2.562659 8.549861 6.067180 4.898462 4.879325 25 C 3.992367 9.777137 7.074290 6.358323 6.315237 26 C 4.676691 10.849946 8.427806 7.300164 7.223973 27 C 6.056008 12.027670 9.444920 8.641689 8.557786 28 C 6.763291 12.238645 9.302210 9.136122 9.069164 29 C 6.318058 11.305345 8.099799 8.410672 8.371681 30 C 5.010702 10.048082 6.895783 7.027488 7.004513 31 C 8.187273 13.548186 10.547656 10.561005 10.486597 32 H 8.290579 5.824163 5.460910 5.619955 6.150353 33 H 4.967861 6.044739 5.590719 2.744131 3.456772 34 H 4.759938 2.556993 4.535526 2.448064 1.986760 35 H 8.072223 2.588355 4.541859 6.110644 5.812886 36 H 3.758633 6.099614 2.202735 3.376449 3.655927 37 H 2.415345 9.183690 7.670356 5.199457 5.097779 38 H 4.385893 10.883075 8.811353 7.141213 7.051166 39 H 6.739879 12.881286 10.470016 9.422033 9.321994 40 H 7.154299 11.664553 8.234652 9.044779 9.018149 41 H 4.968749 9.382028 5.957898 6.603306 6.611845 42 H 4.910020 6.233846 2.330632 3.303480 4.068214 43 H 3.878318 6.730327 3.885665 2.530349 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189742 1.352456 0.000000 9 N 8.006894 6.935133 6.023906 0.000000 10 N 15.553445 14.363131 13.520560 7.604102 0.000000 11 C 1.359362 1.320910 2.082278 8.013515 15.523797 12 C 1.321085 2.207827 1.346859 6.786513 14.299886 13 C 3.595904 2.433505 1.441917 4.661503 12.098066 14 C 4.352220 3.394757 2.483902 3.781534 11.377471 15 C 4.510365 3.316205 2.958585 4.655977 12.077278 16 C 4.499992 3.863824 3.574038 5.585871 12.927153 17 C 5.219370 4.490409 4.566124 6.623279 13.714172 18 C 5.917769 4.710867 5.054849 6.868140 13.697502 19 C 5.902722 4.252652 4.627184 6.163319 12.933370 20 C 5.222189 3.515011 3.597997 5.057862 12.138545 21 C 5.776095 4.608714 3.770073 2.379011 9.932247 22 C 6.737170 5.838010 4.840669 1.343005 8.902533 23 C 8.438337 7.955168 6.789067 2.305538 7.773675 24 C 8.857607 8.013695 6.985940 1.336958 6.857914 25 C 10.280369 9.324333 8.350758 2.437140 5.386976 26 C 11.265545 10.482851 9.428929 3.715966 4.831593 27 C 12.586463 11.707799 10.698477 4.858311 3.508426 28 C 13.003640 11.899568 11.006048 5.060139 2.592694 29 C 12.167502 10.898684 10.104297 4.217255 3.509796 30 C 10.798792 9.576295 8.753346 2.832408 4.831258 31 C 14.408006 13.252204 12.388868 6.458408 1.162803 32 H 2.152136 2.100077 3.124792 8.966202 16.445346 33 H 2.151528 3.234400 2.133820 6.570962 13.983393 34 H 4.317073 4.224092 3.700901 5.789988 13.150227 35 H 6.749396 5.607834 6.063554 7.796690 14.375580 36 H 6.286540 4.767124 4.184105 2.555199 9.731077 37 H 9.149873 8.848931 7.631025 3.342152 7.710659 38 H 11.104574 10.536577 9.398008 4.075255 5.629974 39 H 13.377188 12.608001 11.550891 5.821013 3.491389 40 H 12.672681 11.250304 10.561278 4.856008 3.492845 41 H 10.215521 8.838661 8.121501 2.472067 5.649435 42 H 4.206937 2.499790 2.052642 4.766738 11.972874 43 H 3.976535 3.231383 2.076958 4.540377 11.798724 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469034 2.518831 0.000000 14 C 4.329607 3.269957 1.550578 0.000000 15 C 4.198899 3.791058 2.563461 1.563538 0.000000 16 C 4.365933 3.996747 3.598264 2.565323 1.398676 17 C 4.874071 5.004866 4.740925 3.835402 2.397869 18 C 5.269893 5.757538 5.120491 4.364892 2.801372 19 C 5.106471 5.600801 4.452993 3.869832 2.435073 20 C 4.557928 4.674721 3.170991 2.590891 1.396250 21 C 5.681288 4.645308 2.491696 1.479229 2.432693 22 C 6.832097 5.510545 3.557467 2.568360 3.623646 23 C 8.805008 7.148615 5.606598 4.726138 5.850581 24 C 9.016850 7.587282 5.661577 4.790820 5.770247 25 C 10.382141 9.012377 6.982460 6.161941 7.047993 26 C 11.481734 9.971127 8.096431 7.293282 8.255151 27 C 12.750363 11.295556 9.334065 8.554776 9.453186 28 C 13.024077 11.743509 9.598572 8.841458 9.608321 29 C 12.072384 10.948677 8.685780 7.940793 8.599583 30 C 10.728623 9.579369 7.344430 6.566962 7.268028 31 C 14.398670 13.151626 10.971748 10.236626 10.962991 32 H 1.081841 3.133871 4.456872 5.287563 4.952539 33 H 3.149790 1.080259 2.848420 3.379635 4.186319 34 H 4.510714 3.770820 3.837187 2.794684 2.181065 35 H 6.057739 6.715049 6.195566 5.450493 3.887275 36 H 5.965168 5.257374 2.898315 2.195805 2.671697 37 H 9.625676 7.860709 6.516090 5.671626 6.813526 38 H 11.447622 9.799908 8.136417 7.337789 8.391746 39 H 13.612167 12.074303 10.211302 9.440233 10.383393 40 H 12.469645 11.495197 9.142658 8.437017 8.973057 41 H 10.033497 9.047047 6.716786 5.959929 6.535134 42 H 3.747179 3.333179 1.087771 2.178713 2.831321 43 H 4.105055 2.764268 1.092578 2.155127 3.495435 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434306 1.396182 0.000000 19 C 2.807797 2.398976 1.386056 0.000000 20 C 2.395240 2.721614 2.369550 1.370036 0.000000 21 C 3.550848 4.681770 4.983745 4.279519 3.002081 22 C 4.500785 5.669640 6.091529 5.497626 4.298254 23 C 6.444801 7.637362 8.237814 7.804252 6.667158 24 C 6.555281 7.638856 8.008300 7.406506 6.312575 25 C 7.862683 8.857419 9.108261 8.445121 7.429976 26 C 8.981007 10.012865 10.358004 9.764640 8.739700 27 C 10.208480 11.177556 11.432601 10.794738 9.826980 28 C 10.449529 11.316990 11.401924 10.669702 9.785124 29 C 9.512500 10.315102 10.284967 9.481250 8.640149 30 C 8.186150 9.045680 9.082790 8.297918 7.387945 31 C 11.809933 12.629613 12.653899 11.901675 11.069951 32 H 5.022136 5.272574 5.522481 5.429090 5.117234 33 H 4.326885 5.478180 6.377265 6.270788 5.259149 34 H 1.083539 2.131055 3.400469 3.889915 3.398164 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947100 4.857097 4.848217 3.905550 2.693356 37 H 7.303733 8.503079 9.182435 8.819323 7.696262 38 H 9.022444 10.123062 10.605916 10.101702 9.032853 39 H 11.087649 12.081344 12.397248 11.802197 10.822503 40 H 9.930759 10.635485 10.465434 9.596874 8.848378 41 H 7.524348 8.314710 8.237530 7.378815 6.509658 42 H 4.065700 5.020127 5.102048 4.185343 2.931290 43 H 4.462684 5.698348 6.162118 5.502242 4.184773 21 22 23 24 25 21 C 0.000000 22 C 1.380868 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224065 1.406955 0.000000 25 C 4.806905 3.606958 2.557060 1.471200 0.000000 26 C 6.023568 4.730393 3.021007 2.508117 1.401748 27 C 7.223265 5.988783 4.406286 3.777354 2.421675 28 C 7.419090 6.334481 5.220141 4.265259 2.794282 29 C 6.476460 5.552995 4.974401 3.757403 2.422250 30 C 5.109842 4.168718 3.799370 2.478694 1.402566 31 C 8.799466 7.748785 6.624635 5.695126 4.224173 32 H 6.611407 7.814842 9.846029 10.013181 11.359524 33 H 4.653666 5.270002 6.593108 7.205491 8.649584 34 H 3.879390 4.604428 6.251350 6.591968 7.962418 35 H 6.020969 7.088162 9.183772 8.922005 9.961588 36 H 1.085216 2.089076 4.457531 3.867474 4.927802 37 H 4.835040 3.486480 1.081773 2.241372 2.944510 38 H 6.206226 4.845339 2.715121 2.748201 2.168198 39 H 8.157444 6.876704 5.059096 4.653401 3.405097 40 H 6.958717 6.195573 5.920099 4.625384 3.406353 41 H 4.482261 3.782334 4.074988 2.669639 2.150410 42 H 2.694175 3.883095 6.080544 5.892869 7.088810 43 H 2.763732 3.469199 5.183795 5.362879 6.677578 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430494 1.402520 0.000000 30 C 2.418938 2.792046 2.409861 1.385069 0.000000 31 C 3.717233 2.450784 1.429891 2.452341 3.716891 32 H 12.490703 13.743355 13.969055 12.973723 11.643766 33 H 9.493849 10.845935 11.409847 10.725667 9.357931 34 H 8.965092 10.247355 10.628812 9.805688 8.460128 35 H 11.207660 12.237074 12.153638 11.019826 9.871736 36 H 6.254682 7.328170 7.318170 6.226906 4.926740 37 H 2.886846 4.220523 5.269864 5.310242 4.321390 38 H 1.084408 2.129132 3.385646 3.877642 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876363 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398171 3.876079 3.395992 2.145451 1.084089 42 H 8.289234 9.441008 9.554435 8.538911 7.251415 43 H 7.682143 8.933670 9.296081 8.491270 7.166436 31 32 33 34 35 31 C 0.000000 32 H 15.330043 0.000000 33 H 12.828218 4.165887 0.000000 34 H 12.015704 5.239052 3.877292 0.000000 35 H 13.362693 6.162493 7.358345 4.263292 0.000000 36 H 8.636112 6.801243 5.434884 4.512688 5.833184 37 H 6.601597 10.682127 7.198903 7.000966 10.113329 38 H 4.577997 12.486030 9.219050 8.877231 11.483696 39 H 2.673930 14.624224 11.558524 11.057963 13.203119 40 H 2.675600 13.321194 11.359005 10.324327 11.142396 41 H 4.594858 10.902871 8.937805 7.913065 9.012589 42 H 10.878350 4.590070 3.830698 4.538642 6.140107 43 H 10.670998 5.132909 2.757450 4.521279 7.244871 36 37 38 39 40 36 H 0.000000 37 H 5.536170 0.000000 38 H 6.609672 2.214196 0.000000 39 H 8.328663 4.661161 2.450407 0.000000 40 H 6.551482 6.335661 4.962103 4.307657 0.000000 41 H 4.119477 4.806850 4.304546 4.960404 2.477769 42 H 2.674118 7.053519 8.459791 10.371842 8.879805 43 H 3.312194 6.011073 7.641430 9.752859 9.026605 41 42 43 41 H 0.000000 42 H 6.517106 0.000000 43 H 6.660739 1.782101 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149433 0.0583571 0.0551879 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6117884903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.000116 0.000065 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2497. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2902 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2497. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 895 532. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000559 -0.000000117 -0.000000124 2 9 -0.000001604 0.000001102 0.000000748 3 9 0.000000585 0.000000211 0.000000296 4 8 -0.000002037 -0.000000052 -0.000000038 5 1 -0.000000260 0.000000206 -0.000000042 6 7 -0.000001566 -0.000000636 -0.000000279 7 7 -0.000001323 -0.000000835 -0.000000573 8 7 -0.000000763 -0.000000317 0.000000060 9 7 0.000000297 -0.000000029 0.000000512 10 7 0.000002633 0.000000345 0.000001196 11 6 -0.000001164 -0.000000774 -0.000001317 12 6 -0.000002159 -0.000001028 -0.000001494 13 6 0.000000342 -0.000000505 -0.000001062 14 6 -0.000000235 -0.000000781 0.000000095 15 6 -0.000001338 0.000001393 -0.000001222 16 6 -0.000000891 0.000000451 0.000000436 17 6 -0.000000832 0.000000324 0.000000313 18 6 -0.000000716 0.000001733 0.000000663 19 6 0.000000428 0.000000509 0.000000670 20 6 -0.000000496 -0.000000547 -0.000000088 21 6 -0.000000136 0.000000132 0.000000905 22 6 0.000000177 -0.000000333 -0.000000898 23 6 -0.000000289 0.000000212 0.000000334 24 6 0.000000885 -0.000000069 -0.000000899 25 6 0.000000753 -0.000000375 0.000000676 26 6 0.000000896 -0.000000192 0.000000301 27 6 0.000001354 -0.000000442 0.000000482 28 6 0.000001707 0.000000469 0.000001052 29 6 0.000002000 0.000000365 0.000000203 30 6 0.000001403 0.000000540 0.000000634 31 6 0.000002734 -0.000000380 -0.000000653 32 1 -0.000001528 -0.000000569 -0.000000644 33 1 -0.000001638 -0.000000457 -0.000000868 34 1 -0.000001118 0.000000771 0.000000334 35 1 -0.000000221 0.000001074 0.000000737 36 1 0.000000380 -0.000000260 -0.000000248 37 1 -0.000000202 0.000000101 -0.000000172 38 1 0.000000439 0.000000200 0.000000182 39 1 0.000001353 0.000000108 0.000000133 40 1 0.000002398 0.000000021 0.000000481 41 1 0.000001503 -0.000000005 0.000000427 42 1 -0.000000321 -0.000000922 -0.000000524 43 1 -0.000000872 -0.000000644 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002734 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000824 RMS 0.000000201 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= -5.59D-11 DEPred=-5.42D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.57D-04 DXMaxT set to 1.40D-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 0.00315 0.00430 0.00660 0.01151 Eigenvalues --- 0.01188 0.01508 0.01527 0.01691 0.01787 Eigenvalues --- 0.01811 0.01848 0.01872 0.02016 0.02063 Eigenvalues --- 0.02067 0.02127 0.02131 0.02157 0.02168 Eigenvalues --- 0.02171 0.02175 0.02201 0.02208 0.02222 Eigenvalues --- 0.02292 0.02360 0.02413 0.02464 0.02492 Eigenvalues --- 0.02519 0.03430 0.04033 0.04828 0.04896 Eigenvalues --- 0.05535 0.06292 0.06640 0.07046 0.07368 Eigenvalues --- 0.07567 0.08469 0.09364 0.11231 0.12792 Eigenvalues --- 0.15030 0.15756 0.15819 0.15914 0.15983 Eigenvalues --- 0.16003 0.16005 0.16010 0.16032 0.16086 Eigenvalues --- 0.16210 0.16640 0.19028 0.20846 0.22052 Eigenvalues --- 0.22357 0.22999 0.23144 0.23677 0.23865 Eigenvalues --- 0.23918 0.23982 0.24358 0.24819 0.25033 Eigenvalues --- 0.25111 0.25129 0.25359 0.25842 0.26609 Eigenvalues --- 0.27386 0.28169 0.31578 0.33088 0.34334 Eigenvalues --- 0.34413 0.34823 0.34977 0.35224 0.35318 Eigenvalues --- 0.35358 0.35393 0.35446 0.35534 0.35760 Eigenvalues --- 0.35841 0.35924 0.36322 0.37086 0.38953 Eigenvalues --- 0.39677 0.40888 0.41408 0.41732 0.42370 Eigenvalues --- 0.43203 0.44473 0.45272 0.45580 0.46457 Eigenvalues --- 0.46547 0.46660 0.47067 0.47321 0.48595 Eigenvalues --- 0.49012 0.50030 0.51562 0.52158 0.52329 Eigenvalues --- 0.53478 0.54143 0.54918 0.56203 0.58466 Eigenvalues --- 0.59808 0.66366 1.27217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.83376865D-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: 0.24171 0.75829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00000 0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 0.00000 -0.00000 0.00000 0.00000 3.17966 R3 2.54919 0.00000 -0.00000 0.00000 0.00000 2.54919 R4 2.59919 0.00000 0.00000 -0.00000 0.00000 2.59919 R5 1.82754 -0.00000 -0.00000 -0.00000 -0.00000 1.82754 R6 2.66082 0.00000 0.00000 -0.00000 -0.00000 2.66082 R7 2.56882 0.00000 0.00000 -0.00000 -0.00000 2.56882 R8 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 -0.00000 0.00000 -0.00000 -0.00000 2.55577 R10 2.49616 0.00000 -0.00000 0.00000 0.00000 2.49616 R11 2.54519 0.00000 -0.00000 0.00000 0.00000 2.54519 R12 2.72483 -0.00000 0.00000 -0.00000 -0.00000 2.72483 R13 2.53791 0.00000 -0.00000 0.00000 0.00000 2.53791 R14 2.52648 -0.00000 0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 0.00000 0.00000 0.00000 0.00000 2.19738 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.93017 0.00000 -0.00000 0.00000 0.00000 2.93017 R19 2.05559 -0.00000 0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95466 0.00000 -0.00000 0.00001 0.00000 2.95466 R22 2.79534 0.00000 -0.00000 0.00000 0.00000 2.79534 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 -0.00000 -0.00000 -0.00000 -0.00000 2.62164 R26 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 0.00000 -0.00000 0.00000 0.00000 2.63840 R28 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R29 2.06037 -0.00000 0.00000 -0.00000 -0.00000 2.06037 R30 2.58899 -0.00000 -0.00000 0.00000 -0.00000 2.58899 R31 2.60946 -0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 -0.00000 0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 -0.00000 -0.00000 0.00000 0.00000 2.65876 R34 2.04426 -0.00000 0.00000 -0.00000 -0.00000 2.04426 R35 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R36 2.64892 0.00000 -0.00000 0.00000 0.00000 2.64892 R37 2.65047 0.00000 -0.00000 0.00000 0.00000 2.65047 R38 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R39 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 0.00000 -0.00000 0.00000 0.00000 2.64869 R41 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R42 2.65038 0.00000 -0.00000 0.00000 0.00000 2.65038 R43 2.70210 -0.00000 0.00000 -0.00000 -0.00000 2.70210 R44 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 -0.00000 -0.00000 0.00000 0.00000 1.55398 A2 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A3 1.78768 0.00000 0.00000 0.00000 0.00000 1.78768 A4 1.78570 0.00000 0.00000 -0.00000 -0.00000 1.78570 A5 1.91557 -0.00000 -0.00000 0.00000 0.00000 1.91557 A6 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25380 0.00000 0.00000 -0.00000 0.00000 2.25380 A8 1.95780 -0.00000 0.00000 -0.00000 0.00000 1.95781 A9 2.01040 -0.00000 -0.00000 0.00000 0.00000 2.01040 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A12 1.92542 0.00000 0.00000 -0.00000 -0.00000 1.92542 A13 2.21619 0.00000 0.00000 -0.00000 -0.00000 2.21619 A14 2.14158 -0.00000 -0.00000 0.00000 0.00000 2.14158 A15 1.95749 -0.00000 -0.00000 0.00000 -0.00000 1.95749 A16 1.87879 0.00000 -0.00000 0.00000 0.00000 1.87879 A17 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A18 1.92160 -0.00000 0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A20 1.91358 0.00000 -0.00000 0.00000 0.00000 1.91358 A21 1.83569 0.00000 -0.00000 0.00000 0.00000 1.83569 A22 1.95616 0.00000 -0.00000 0.00000 0.00000 1.95616 A23 1.95673 -0.00000 0.00000 -0.00000 0.00000 1.95673 A24 1.93395 -0.00000 0.00000 -0.00001 -0.00000 1.93394 A25 1.93083 0.00000 0.00001 -0.00001 0.00000 1.93083 A26 1.85235 0.00000 -0.00001 0.00001 0.00000 1.85235 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.13061 -0.00000 -0.00000 -0.00000 -0.00000 2.13061 A29 2.05882 0.00000 -0.00000 0.00000 0.00000 2.05883 A30 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A31 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A32 2.07131 0.00000 -0.00000 0.00000 0.00000 2.07131 A33 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06346 A34 2.08970 0.00000 0.00000 -0.00000 -0.00000 2.08970 A35 2.12901 -0.00000 -0.00000 0.00000 0.00000 2.12901 A36 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A37 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A38 2.14177 0.00000 0.00000 -0.00000 -0.00000 2.14177 A39 2.06954 -0.00000 -0.00000 0.00000 0.00000 2.06954 A40 2.04529 0.00000 -0.00000 0.00000 0.00000 2.04529 A41 2.08450 -0.00000 -0.00000 -0.00000 -0.00000 2.08450 A42 2.15281 0.00000 0.00000 -0.00000 -0.00000 2.15280 A43 2.22981 -0.00000 0.00000 -0.00000 -0.00000 2.22981 A44 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 A45 2.01197 0.00000 -0.00000 0.00000 0.00000 2.01197 A46 1.96704 -0.00000 -0.00000 0.00000 -0.00000 1.96704 A47 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12414 0.00000 0.00000 -0.00000 -0.00000 2.12414 A49 1.95088 0.00000 0.00000 -0.00000 -0.00000 1.95087 A50 2.09830 -0.00000 -0.00000 0.00000 -0.00000 2.09830 A51 2.23398 -0.00000 0.00000 0.00000 0.00000 2.23399 A52 1.99502 0.00000 -0.00000 0.00000 0.00000 1.99502 A53 2.10052 0.00000 -0.00000 0.00000 -0.00000 2.10052 A54 2.18760 -0.00000 0.00000 -0.00000 0.00000 2.18760 A55 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A56 2.08014 -0.00000 -0.00000 -0.00000 -0.00000 2.08014 A57 2.08068 -0.00000 -0.00000 -0.00000 -0.00000 2.08068 A58 2.10480 -0.00000 0.00000 0.00000 0.00000 2.10480 A59 2.10972 0.00000 0.00000 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D4 3.13677 0.00000 0.00001 0.00000 0.00001 3.13677 D5 -2.88456 0.00000 0.00001 -0.00001 -0.00001 -2.88456 D6 -0.78179 -0.00000 0.00001 -0.00002 -0.00001 -0.78180 D7 1.29933 0.00000 -0.00000 -0.00000 -0.00001 1.29932 D8 0.00206 0.00000 0.00000 -0.00000 0.00000 0.00206 D9 3.13600 0.00000 0.00000 -0.00000 0.00000 3.13600 D10 -0.00440 -0.00000 -0.00001 0.00000 -0.00000 -0.00440 D11 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D12 -0.00379 -0.00000 -0.00001 0.00001 -0.00000 -0.00379 D13 -3.11445 -0.00000 -0.00000 0.00000 -0.00000 -3.11445 D14 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D15 -3.13303 0.00000 0.00000 -0.00000 0.00000 -3.13303 D16 0.00543 0.00000 0.00001 -0.00001 0.00000 0.00544 D17 -3.13801 0.00000 0.00000 -0.00000 -0.00000 -3.13801 D18 3.11288 0.00000 0.00001 -0.00001 0.00000 3.11288 D19 -0.03057 -0.00000 0.00000 -0.00000 -0.00000 -0.03057 D20 1.78130 -0.00000 0.00000 -0.00000 0.00000 1.78130 D21 -0.33506 0.00000 -0.00000 0.00000 0.00000 -0.33506 D22 -2.41226 -0.00000 0.00000 -0.00000 -0.00000 -2.41226 D23 -1.32276 0.00000 0.00000 -0.00000 0.00000 -1.32276 D24 2.84406 0.00000 0.00000 0.00000 0.00000 2.84406 D25 0.76687 -0.00000 0.00000 -0.00000 0.00000 0.76687 D26 0.01012 0.00000 -0.00000 0.00000 -0.00000 0.01012 D27 -3.07947 0.00000 -0.00001 0.00000 -0.00000 -3.07948 D28 -0.00881 -0.00000 0.00000 -0.00000 0.00000 -0.00880 D29 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D30 1.14141 0.00000 -0.00000 -0.00000 -0.00000 1.14141 D31 -0.97593 0.00000 -0.00000 0.00000 -0.00000 -0.97593 D32 -3.02545 -0.00000 0.00000 -0.00000 -0.00000 -3.02545 D33 -3.05020 0.00000 -0.00000 -0.00000 -0.00000 -3.05021 D34 1.11564 0.00000 -0.00000 0.00000 -0.00000 1.11564 D35 -0.93388 -0.00000 0.00000 -0.00000 -0.00000 -0.93388 D36 -0.96141 -0.00000 -0.00000 -0.00000 -0.00000 -0.96141 D37 -3.07875 -0.00000 -0.00000 0.00000 -0.00000 -3.07875 D38 1.15492 -0.00000 0.00000 -0.00000 -0.00000 1.15492 D39 -0.04185 -0.00000 0.00000 -0.00000 0.00000 -0.04185 D40 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D41 2.00288 0.00000 0.00001 -0.00000 0.00000 2.00288 D42 -1.08513 0.00000 0.00000 0.00000 0.00000 -1.08513 D43 -2.18332 0.00000 0.00001 -0.00001 0.00000 -2.18332 D44 1.01185 0.00000 0.00001 -0.00000 0.00000 1.01186 D45 0.11272 -0.00000 -0.00002 0.00002 0.00000 0.11272 D46 -3.02569 -0.00000 -0.00001 0.00001 0.00000 -3.02568 D47 -1.93035 -0.00000 -0.00002 0.00002 -0.00000 -1.93035 D48 1.21443 -0.00000 -0.00001 0.00001 0.00000 1.21443 D49 2.25382 0.00000 -0.00002 0.00003 0.00000 2.25383 D50 -0.88458 0.00000 -0.00002 0.00002 0.00001 -0.88458 D51 -3.11166 0.00000 -0.00000 0.00001 0.00000 -3.11166 D52 -0.02672 0.00000 0.00000 -0.00000 0.00000 -0.02672 D53 -0.02146 0.00000 -0.00000 0.00000 0.00000 -0.02146 D54 3.06347 0.00000 0.00000 -0.00000 -0.00000 3.06347 D55 0.05211 -0.00000 0.00001 -0.00002 -0.00001 0.05210 D56 -3.12674 -0.00000 0.00001 -0.00002 -0.00001 -3.12675 D57 -3.03689 -0.00000 0.00001 -0.00001 -0.00001 -3.03690 D58 0.06744 -0.00000 0.00000 -0.00001 -0.00001 0.06744 D59 3.13886 0.00000 -0.00000 0.00001 0.00000 3.13886 D60 -0.05139 0.00000 -0.00001 0.00001 0.00000 -0.05139 D61 0.05175 0.00000 -0.00000 0.00001 0.00001 0.05176 D62 -3.13850 0.00000 -0.00001 0.00001 0.00001 -3.13849 D63 -3.10966 -0.00000 0.00000 -0.00001 -0.00000 -3.10966 D64 0.08194 -0.00000 0.00001 -0.00002 -0.00001 0.08194 D65 0.08131 -0.00000 0.00001 -0.00001 -0.00001 0.08130 D66 -3.01028 -0.00000 0.00001 -0.00002 -0.00001 -3.01029 D67 -0.03586 -0.00000 -0.00000 0.00000 0.00000 -0.03586 D68 3.05330 0.00000 -0.00001 0.00001 0.00000 3.05330 D69 3.06527 0.00000 -0.00001 0.00001 0.00001 3.06528 D70 -0.03827 0.00000 -0.00000 0.00001 0.00001 -0.03826 D71 0.07701 -0.00000 0.00001 -0.00000 0.00001 0.07702 D72 -3.12352 -0.00000 0.00002 -0.00001 0.00001 -3.12352 D73 -3.06772 -0.00000 0.00000 0.00000 0.00000 -3.06772 D74 0.01493 -0.00000 0.00001 -0.00000 0.00000 0.01493 D75 0.00347 0.00000 -0.00000 0.00000 -0.00000 0.00346 D76 3.13510 0.00000 -0.00000 0.00000 0.00000 3.13510 D77 -3.13076 -0.00000 -0.00001 -0.00000 -0.00001 -3.13077 D78 0.00088 -0.00000 -0.00000 -0.00000 -0.00001 0.00087 D79 -3.08298 -0.00000 -0.00009 -0.00001 -0.00010 -3.08308 D80 0.05888 -0.00000 -0.00009 -0.00001 -0.00009 0.05878 D81 0.06913 -0.00000 -0.00010 -0.00001 -0.00010 0.06903 D82 -3.07220 -0.00000 -0.00009 -0.00001 -0.00010 -3.07230 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00771 -0.00000 -0.00001 -0.00000 -0.00001 0.00770 D85 0.00244 0.00000 -0.00000 -0.00000 -0.00000 0.00244 D86 -3.13415 0.00000 -0.00001 -0.00000 -0.00001 -3.13416 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00119 0.00000 -0.00000 0.00000 -0.00000 -0.00119 D89 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00222 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D92 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D93 3.13590 -0.00000 0.00001 0.00000 0.00001 3.13590 D94 -0.00416 0.00000 0.00001 0.00000 0.00001 -0.00415 D95 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D97 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D98 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00216 D99 0.00128 0.00000 -0.00000 -0.00000 -0.00000 0.00128 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14066 0.00000 -0.00000 0.00000 0.00000 3.14066 D105 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 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 0.000336 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.801850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189633 5.354939 7.721906 2 9 0 -0.343031 7.430831 1.432046 3 9 0 2.933179 10.160932 4.812351 4 8 0 2.702830 5.928977 5.037028 5 1 0 1.756605 5.737619 4.979521 6 7 0 5.193954 6.071029 1.653739 7 7 0 4.919583 8.138422 2.532154 8 7 0 4.745620 7.190814 3.481319 9 7 0 1.869573 7.727541 8.747031 10 7 0 -0.082242 9.143628 15.958651 11 6 0 5.186204 7.416307 1.458717 12 6 0 4.908671 5.968539 2.939575 13 6 0 4.396802 7.547439 4.834193 14 6 0 2.891375 7.321314 5.128897 15 6 0 2.002011 8.103461 4.108144 16 6 0 1.188002 7.402468 3.212438 17 6 0 0.435618 8.118412 2.292666 18 6 0 0.421488 9.514417 2.275434 19 6 0 1.254646 10.208506 3.138708 20 6 0 2.034352 9.495969 4.011262 21 6 0 2.538009 7.843992 6.466829 22 6 0 2.189429 7.122546 7.591463 23 6 0 1.766560 5.502937 9.343715 24 6 0 1.638296 6.850058 9.728861 25 6 0 1.271952 7.319319 11.074231 26 6 0 1.091417 6.426544 12.139716 27 6 0 0.743112 6.891329 13.398379 28 6 0 0.570826 8.266457 13.607878 29 6 0 0.751176 9.168687 12.549332 30 6 0 1.098902 8.693439 11.295682 31 6 0 0.210796 8.750004 14.904469 32 1 0 5.388903 7.878418 0.501771 33 1 0 4.812396 5.058279 3.513260 34 1 0 1.161678 6.319877 3.175563 35 1 0 -0.284934 10.012356 1.610766 36 1 0 2.547373 8.921897 6.592236 37 1 0 1.621438 4.619823 9.951401 38 1 0 1.225029 5.359454 12.000412 39 1 0 0.605519 6.195803 14.218793 40 1 0 0.617739 10.232220 12.714430 41 1 0 1.239584 9.383207 10.471257 42 1 0 4.652021 8.595400 4.975212 43 1 0 4.972906 6.932388 5.529565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091266 0.000000 3 F 5.667093 5.441826 0.000000 4 O 2.793110 4.952649 4.244170 0.000000 5 H 2.802612 4.456458 4.580171 0.967092 0.000000 6 N 6.808919 5.705823 5.640500 4.203870 4.794513 7 N 6.491065 5.422733 3.638083 4.008745 4.664535 8 N 5.280728 5.491038 3.725344 2.861023 3.645627 9 N 2.604335 7.648050 4.747037 4.206337 4.262239 10 N 9.346633 14.629557 11.591707 11.720599 11.641458 11 C 7.242666 5.529319 4.884256 4.602565 5.193862 12 C 5.535374 5.656086 4.998601 3.044110 3.761678 13 C 4.244707 5.835599 2.995499 2.351617 3.204248 14 C 3.329079 4.913256 2.857513 1.408045 1.953997 15 C 4.544101 3.621210 2.365622 2.466242 2.533126 16 C 5.052815 2.348332 3.635174 2.791954 2.493514 17 C 6.339558 1.348974 4.093717 4.179162 3.825228 18 C 7.077545 2.374263 3.628019 5.068165 4.833097 19 C 6.740699 3.630530 2.370827 4.900532 4.861006 20 C 5.562475 4.070516 1.375431 3.771272 3.890998 21 C 2.809265 5.815508 2.874311 2.395575 2.694343 22 C 1.772414 6.666845 4.184306 2.865890 2.987909 23 C 1.682605 8.411995 6.602361 4.427828 4.370511 24 C 2.562659 8.549860 6.067181 4.898461 4.879318 25 C 3.992369 9.777133 7.074290 6.358324 6.315231 26 C 4.676694 10.849905 8.427812 7.300165 7.223952 27 C 6.056011 12.027631 9.444923 8.641690 8.557767 28 C 6.763294 12.238639 9.302206 9.136122 9.069158 29 C 6.318060 11.305375 8.099788 8.410671 8.371688 30 C 5.010704 10.048118 6.895773 7.027488 7.004522 31 C 8.187275 13.548178 10.547650 10.561004 10.486590 32 H 8.290575 5.824158 5.460912 5.619953 6.150354 33 H 4.967856 6.044740 5.590722 2.744131 3.456773 34 H 4.759940 2.556994 4.535526 2.448061 1.986763 35 H 8.072239 2.588356 4.541858 6.110645 5.812896 36 H 3.758633 6.099613 2.202736 3.376449 3.655925 37 H 2.415344 9.183699 7.670357 5.199457 5.097777 38 H 4.385898 10.883005 8.811367 7.141217 7.051135 39 H 6.739882 12.881224 10.470023 9.422033 9.321967 40 H 7.154301 11.664607 8.234634 9.044778 9.018163 41 H 4.968750 9.382100 5.957880 6.603305 6.611868 42 H 4.910017 6.233842 2.330629 3.303479 4.068213 43 H 3.878313 6.730327 3.885663 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189742 1.352456 0.000000 9 N 8.006893 6.935134 6.023906 0.000000 10 N 15.553444 14.363130 13.520560 7.604100 0.000000 11 C 1.359362 1.320911 2.082278 8.013516 15.523796 12 C 1.321084 2.207827 1.346859 6.786513 14.299886 13 C 3.595904 2.433504 1.441916 4.661505 12.098067 14 C 4.352219 3.394756 2.483902 3.781533 11.377468 15 C 4.510364 3.316202 2.958584 4.655978 12.077275 16 C 4.499991 3.863821 3.574037 5.585870 12.927146 17 C 5.219364 4.490401 4.566120 6.623280 13.714167 18 C 5.917758 4.710852 5.054839 6.868147 13.697505 19 C 5.902711 4.252637 4.627174 6.163328 12.933374 20 C 5.222185 3.515004 3.597993 5.057866 12.138543 21 C 5.776095 4.608714 3.770074 2.379011 9.932243 22 C 6.737168 5.838010 4.840667 1.343006 8.902533 23 C 8.438334 7.955168 6.789065 2.305538 7.773678 24 C 8.857606 8.013696 6.985940 1.336958 6.857915 25 C 10.280369 9.324335 8.350760 2.437140 5.386976 26 C 11.265563 10.482873 9.428953 3.715970 4.831592 27 C 12.586479 11.707817 10.698497 4.858312 3.508426 28 C 13.003640 11.899569 11.006049 5.060139 2.592694 29 C 12.167486 10.898666 10.104278 4.217251 3.509795 30 C 10.798775 9.576276 8.753325 2.832404 4.831258 31 C 14.408005 13.252203 12.388868 6.458406 1.162803 32 H 2.152136 2.100076 3.124791 8.966202 16.445344 33 H 2.151527 3.234400 2.133820 6.570961 13.983394 34 H 4.317074 4.224090 3.700900 5.789982 13.150218 35 H 6.749379 5.607814 6.063541 7.796702 14.375590 36 H 6.286541 4.767125 4.184106 2.555199 9.731072 37 H 9.149867 8.848928 7.631020 3.342153 7.710667 38 H 11.104610 10.536617 9.398053 4.075262 5.629972 39 H 13.377215 12.608031 11.550923 5.821016 3.491388 40 H 12.672653 11.250271 10.561245 4.856002 3.492846 41 H 10.215488 8.838622 8.121460 2.472058 5.649434 42 H 4.206937 2.499790 2.052642 4.766741 11.972875 43 H 3.976535 3.231383 2.076958 4.540378 11.798726 11 12 13 14 15 11 C 0.000000 12 C 2.089496 0.000000 13 C 3.469033 2.518831 0.000000 14 C 4.329606 3.269957 1.550579 0.000000 15 C 4.198896 3.791057 2.563460 1.563540 0.000000 16 C 4.365930 3.996746 3.598264 2.565323 1.398675 17 C 4.874063 5.004862 4.740922 3.835403 2.397868 18 C 5.269878 5.757529 5.120485 4.364893 2.801370 19 C 5.106456 5.600791 4.452987 3.869833 2.435072 20 C 4.557922 4.674718 3.170987 2.590892 1.396249 21 C 5.681288 4.645307 2.491697 1.479229 2.432696 22 C 6.832096 5.510542 3.557467 2.568359 3.623649 23 C 8.805006 7.148612 5.606599 4.726139 5.850586 24 C 9.016850 7.587281 5.661579 4.790820 5.770249 25 C 10.382142 9.012378 6.982464 6.161941 7.047995 26 C 11.481753 9.971148 8.096459 7.293287 8.255143 27 C 12.750380 11.295574 9.334089 8.554779 9.453177 28 C 13.024077 11.743509 9.598574 8.841456 9.608319 29 C 12.072368 10.948660 8.685759 7.940787 8.599591 30 C 10.728606 9.579350 7.344406 6.566956 7.268038 31 C 14.398669 13.151626 10.971749 10.236623 10.962988 32 H 1.081841 3.133871 4.456870 5.287563 4.952536 33 H 3.149790 1.080258 2.848421 3.379636 4.186321 34 H 4.510713 3.770820 3.837185 2.794681 2.181064 35 H 6.057717 6.715036 6.195559 5.450494 3.887273 36 H 5.965170 5.257374 2.898317 2.195806 2.671698 37 H 9.625672 7.860702 6.516087 5.671625 6.813532 38 H 11.447659 9.799948 8.136469 7.337801 8.391733 39 H 13.612194 12.074333 10.211340 9.440239 10.383379 40 H 12.469616 11.495167 9.142620 8.437007 8.973070 41 H 10.033464 9.047010 6.716738 5.959918 6.535156 42 H 3.747179 3.333180 1.087771 2.178712 2.831318 43 H 4.105055 2.764269 1.092578 2.155126 3.495435 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807798 2.398976 1.386056 0.000000 20 C 2.395241 2.721615 2.369550 1.370036 0.000000 21 C 3.550849 4.681772 4.983751 4.279525 3.002084 22 C 4.500786 5.669643 6.091537 5.497636 4.298259 23 C 6.444804 7.637369 8.237826 7.804264 6.667164 24 C 6.555280 7.638858 8.008309 7.406516 6.312579 25 C 7.862681 8.857420 9.108269 8.445130 7.429980 26 C 8.980983 10.012836 10.357984 9.764632 8.739695 27 C 10.208457 11.177529 11.432582 10.794729 9.826974 28 C 10.449524 11.316988 11.401929 10.669709 9.785124 29 C 9.512516 10.315128 10.285000 9.481274 8.640157 30 C 8.186170 9.045712 9.082828 8.297946 7.387957 31 C 11.809927 12.629609 12.653902 11.901680 11.069950 32 H 5.022132 5.272565 5.522462 5.429073 5.117227 33 H 4.326886 5.478179 6.377260 6.270782 5.259148 34 H 1.083538 2.131056 3.400470 3.889915 3.398164 35 H 3.398001 2.138038 1.090302 2.177932 3.377591 36 H 3.947099 4.857098 4.848221 3.905555 2.693358 37 H 7.303739 8.503089 9.182451 8.819337 7.696269 38 H 9.022404 10.123011 10.605876 10.101682 9.032845 39 H 11.087614 12.081299 12.397213 11.802179 10.822493 40 H 9.930788 10.635531 10.465486 9.596910 8.848390 41 H 7.524391 8.314772 8.237598 7.378864 6.509679 42 H 4.065696 5.020121 5.102038 4.185333 2.931282 43 H 4.462684 5.698346 6.162114 5.502236 4.184769 21 22 23 24 25 21 C 0.000000 22 C 1.380868 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224066 1.406955 0.000000 25 C 4.806905 3.606959 2.557061 1.471201 0.000000 26 C 6.023574 4.730397 3.021008 2.508119 1.401748 27 C 7.223269 5.988786 4.406288 3.777356 2.421675 28 C 7.419088 6.334481 5.220144 4.265261 2.794283 29 C 6.476453 5.552993 4.974405 3.757404 2.422250 30 C 5.109835 4.168716 3.799374 2.478695 1.402567 31 C 8.799463 7.748784 6.624638 5.695127 4.224173 32 H 6.611407 7.814840 9.846027 10.013180 11.359524 33 H 4.653666 5.270000 6.593106 7.205490 8.649585 34 H 3.879388 4.604425 6.251350 6.591963 7.962411 35 H 6.020976 7.088174 9.183789 8.922018 9.961602 36 H 1.085216 2.089077 4.457532 3.867474 4.927802 37 H 4.835040 3.486480 1.081773 2.241373 2.944514 38 H 6.206238 4.845348 2.715122 2.748206 2.168198 39 H 8.157450 6.876708 5.059097 4.653403 3.405098 40 H 6.958706 6.195569 5.920103 4.625384 3.406353 41 H 4.482247 3.782329 4.074991 2.669639 2.150410 42 H 2.694175 3.883095 6.080545 5.892872 7.088814 43 H 2.763730 3.469197 5.183794 5.362880 6.677581 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430494 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429891 2.452340 3.716890 32 H 12.490721 13.743370 13.969055 12.973706 11.643749 33 H 9.493871 10.845954 11.409848 10.725650 9.357912 34 H 8.965063 10.247328 10.628804 9.805702 8.460146 35 H 11.207640 12.237055 12.153649 11.019871 9.871785 36 H 6.254688 7.328175 7.318167 6.226895 4.926730 37 H 2.886847 4.220527 5.269872 5.310251 4.321398 38 H 1.084407 2.129130 3.385645 3.877641 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398171 3.876078 3.395991 2.145451 1.084089 42 H 8.289268 9.441036 9.554437 8.538885 7.251387 43 H 7.682183 8.933704 9.296084 8.491241 7.166401 31 32 33 34 35 31 C 0.000000 32 H 15.330042 0.000000 33 H 12.828219 4.165887 0.000000 34 H 12.015695 5.239051 3.877294 0.000000 35 H 13.362703 6.162466 7.358337 4.263294 0.000000 36 H 8.636107 6.801244 5.434885 4.512684 5.833190 37 H 6.601605 10.682123 7.198897 7.000967 10.113351 38 H 4.577995 12.486064 9.219092 8.877184 11.483651 39 H 2.673929 14.624249 11.558556 11.057922 13.203080 40 H 2.675600 13.321165 11.358976 10.324354 11.142465 41 H 4.594858 10.902839 8.937769 7.913105 9.012674 42 H 10.878351 4.590069 3.830699 4.538638 6.140096 43 H 10.670999 5.132908 2.757451 4.521278 7.244865 36 37 38 39 40 36 H 0.000000 37 H 5.536170 0.000000 38 H 6.609687 2.214191 0.000000 39 H 8.328670 4.661163 2.450405 0.000000 40 H 6.551465 6.335672 4.962103 4.307657 0.000000 41 H 4.119457 4.806859 4.304546 4.960404 2.477769 42 H 2.674119 7.053517 8.459850 10.371886 8.879758 43 H 3.312193 6.011066 7.641503 9.752912 9.026552 41 42 43 41 H 0.000000 42 H 6.517045 0.000000 43 H 6.660670 1.782101 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149433 0.0583570 0.0551879 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6117984187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000080 -0.000045 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 938 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2991 856. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 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 -0.000000679 -0.000000164 0.000000055 2 9 -0.000001428 0.000001187 0.000000708 3 9 0.000000663 0.000000103 0.000000241 4 8 -0.000001607 -0.000000311 -0.000000071 5 1 -0.000000631 0.000000274 -0.000000058 6 7 -0.000001648 -0.000000736 -0.000000636 7 7 -0.000001095 -0.000000993 -0.000000877 8 7 -0.000000838 -0.000000674 -0.000000098 9 7 0.000000518 -0.000000091 -0.000000021 10 7 0.000002704 0.000000262 0.000000976 11 6 -0.000001233 -0.000000268 -0.000001157 12 6 -0.000001919 -0.000000789 -0.000001142 13 6 -0.000000376 -0.000000716 -0.000000658 14 6 -0.000000428 0.000000252 -0.000000107 15 6 -0.000000695 0.000000243 -0.000000302 16 6 -0.000000811 0.000000843 0.000000306 17 6 -0.000001106 0.000000755 0.000000120 18 6 -0.000000451 0.000001192 0.000000707 19 6 0.000000199 0.000000528 0.000000590 20 6 -0.000000600 -0.000000071 -0.000000178 21 6 -0.000000049 -0.000000306 0.000000123 22 6 0.000000090 0.000000064 -0.000000158 23 6 -0.000000066 0.000000215 -0.000000141 24 6 0.000000461 -0.000000198 0.000000047 25 6 0.000000860 -0.000000093 0.000000402 26 6 0.000000982 -0.000000129 -0.000000022 27 6 0.000001301 0.000000027 0.000000607 28 6 0.000001828 0.000000165 0.000000722 29 6 0.000001918 0.000000301 0.000000451 30 6 0.000001470 0.000000092 0.000000363 31 6 0.000002545 -0.000000152 -0.000000093 32 1 -0.000001491 -0.000000659 -0.000000773 33 1 -0.000001707 -0.000000494 -0.000000749 34 1 -0.000001303 0.000000642 0.000000340 35 1 -0.000000425 0.000001055 0.000000764 36 1 0.000000362 -0.000000116 -0.000000143 37 1 -0.000000253 0.000000003 -0.000000127 38 1 0.000000487 0.000000070 0.000000138 39 1 0.000001353 0.000000073 0.000000191 40 1 0.000002371 0.000000054 0.000000518 41 1 0.000001494 0.000000057 0.000000364 42 1 -0.000000125 -0.000000788 -0.000000537 43 1 -0.000000639 -0.000000713 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002704 RMS 0.000000819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000106 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= -6.78D-11 DEPred=-4.80D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.00D-04 DXMaxT set to 1.40D-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 --- 0.00042 0.00308 0.00443 0.00639 0.01128 Eigenvalues --- 0.01176 0.01471 0.01520 0.01695 0.01787 Eigenvalues --- 0.01805 0.01822 0.01878 0.02013 0.02063 Eigenvalues --- 0.02065 0.02127 0.02131 0.02156 0.02168 Eigenvalues --- 0.02170 0.02178 0.02200 0.02207 0.02232 Eigenvalues --- 0.02291 0.02366 0.02408 0.02466 0.02493 Eigenvalues --- 0.02518 0.03524 0.04120 0.04796 0.04999 Eigenvalues --- 0.05528 0.06216 0.06639 0.07076 0.07394 Eigenvalues --- 0.07558 0.08469 0.09351 0.11184 0.12773 Eigenvalues --- 0.14926 0.15606 0.15817 0.15925 0.15982 Eigenvalues --- 0.16003 0.16004 0.16006 0.16015 0.16083 Eigenvalues --- 0.16183 0.16564 0.18902 0.20890 0.22050 Eigenvalues --- 0.22354 0.23004 0.23164 0.23667 0.23840 Eigenvalues --- 0.23903 0.23986 0.24271 0.24741 0.24997 Eigenvalues --- 0.25123 0.25150 0.25289 0.25822 0.26357 Eigenvalues --- 0.27375 0.28198 0.31582 0.33171 0.34390 Eigenvalues --- 0.34409 0.34847 0.34978 0.35224 0.35319 Eigenvalues --- 0.35359 0.35407 0.35450 0.35534 0.35708 Eigenvalues --- 0.35834 0.35947 0.36197 0.36837 0.38969 Eigenvalues --- 0.39621 0.40797 0.41221 0.41732 0.42369 Eigenvalues --- 0.43208 0.44140 0.44960 0.45603 0.45736 Eigenvalues --- 0.46500 0.46644 0.46687 0.47094 0.48470 Eigenvalues --- 0.49018 0.50170 0.51483 0.51973 0.52188 Eigenvalues --- 0.53567 0.53982 0.54313 0.55707 0.57284 Eigenvalues --- 0.59867 0.66536 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.81001292D-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: 0.77509 0.22491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00000 0.00000 0.00000 0.00000 3.34938 R2 3.17966 -0.00000 -0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 -0.00000 -0.00000 -0.00000 -0.00000 2.54919 R4 2.59919 0.00000 -0.00000 0.00000 0.00000 2.59919 R5 1.82754 -0.00000 0.00000 -0.00000 -0.00000 1.82754 R6 2.66082 0.00000 0.00000 0.00000 0.00000 2.66082 R7 2.56882 0.00000 0.00000 0.00000 0.00000 2.56882 R8 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 0.00000 0.00000 0.00000 0.00000 2.55577 R10 2.49616 -0.00000 -0.00000 0.00000 -0.00000 2.49616 R11 2.54519 -0.00000 -0.00000 0.00000 0.00000 2.54519 R12 2.72483 0.00000 0.00000 -0.00000 -0.00000 2.72483 R13 2.53791 0.00000 -0.00000 0.00000 0.00000 2.53791 R14 2.52648 0.00000 0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 0.00000 -0.00000 0.00000 0.00000 2.19738 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.93017 0.00000 -0.00000 0.00000 0.00000 2.93017 R19 2.05559 -0.00000 0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95466 0.00000 -0.00000 0.00000 -0.00000 2.95466 R22 2.79534 -0.00000 -0.00000 0.00000 0.00000 2.79534 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R26 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 0.00000 -0.00000 0.00000 0.00000 2.63840 R28 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R29 2.06037 -0.00000 0.00000 -0.00000 -0.00000 2.06037 R30 2.58899 -0.00000 0.00000 -0.00000 -0.00000 2.58899 R31 2.60946 -0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 -0.00000 0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 -0.00000 -0.00000 -0.00000 -0.00000 2.65876 R34 2.04426 -0.00000 0.00000 -0.00000 -0.00000 2.04426 R35 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R36 2.64892 -0.00000 -0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 0.00000 -0.00000 0.00000 0.00000 2.65047 R38 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R39 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 -0.00000 -0.00000 0.00000 0.00000 2.64869 R41 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R42 2.65038 0.00000 -0.00000 0.00000 0.00000 2.65038 R43 2.70210 -0.00000 0.00000 -0.00000 -0.00000 2.70210 R44 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 0.00000 -0.00000 -0.00000 -0.00000 1.55398 A2 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A3 1.78768 0.00000 -0.00000 0.00000 0.00000 1.78768 A4 1.78570 0.00000 0.00000 0.00000 0.00000 1.78570 A5 1.91557 -0.00000 -0.00000 -0.00000 -0.00000 1.91557 A6 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A7 2.25380 0.00000 -0.00000 0.00000 0.00000 2.25380 A8 1.95781 0.00000 -0.00000 -0.00000 -0.00000 1.95781 A9 2.01040 -0.00000 -0.00000 -0.00000 -0.00000 2.01040 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12132 0.00000 0.00000 -0.00000 0.00000 2.12132 A12 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A13 2.21619 0.00000 0.00000 0.00000 0.00000 2.21619 A14 2.14158 -0.00000 -0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 0.00000 0.00000 0.00000 0.00000 1.95749 A16 1.87879 -0.00000 -0.00000 0.00000 0.00000 1.87879 A17 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A18 1.92160 0.00000 0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A20 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A21 1.83569 0.00000 -0.00000 -0.00000 -0.00000 1.83569 A22 1.95616 0.00000 -0.00000 0.00000 0.00000 1.95616 A23 1.95673 -0.00000 -0.00000 -0.00000 -0.00000 1.95673 A24 1.93394 -0.00000 0.00000 -0.00000 -0.00000 1.93394 A25 1.93083 0.00000 -0.00000 -0.00000 -0.00000 1.93083 A26 1.85235 0.00000 -0.00000 0.00000 0.00000 1.85235 A27 2.09256 -0.00000 0.00000 -0.00000 0.00000 2.09256 A28 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A29 2.05883 0.00000 -0.00000 0.00000 -0.00000 2.05883 A30 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A31 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A32 2.07131 0.00000 -0.00000 0.00000 0.00000 2.07131 A33 2.06346 0.00000 -0.00000 -0.00000 -0.00000 2.06346 A34 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A35 2.12901 -0.00000 -0.00000 -0.00000 -0.00000 2.12901 A36 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A37 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A38 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A39 2.06954 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 A40 2.04529 -0.00000 -0.00000 0.00000 -0.00000 2.04529 A41 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A42 2.15280 0.00000 0.00000 0.00000 0.00000 2.15280 A43 2.22981 -0.00000 0.00000 -0.00000 -0.00000 2.22981 A44 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 A45 2.01197 0.00000 -0.00000 0.00000 0.00000 2.01197 A46 1.96704 -0.00000 0.00000 -0.00000 -0.00000 1.96704 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A49 1.95087 0.00000 0.00000 0.00000 0.00000 1.95088 A50 2.09830 -0.00000 0.00000 -0.00000 0.00000 2.09830 A51 2.23399 -0.00000 -0.00000 -0.00000 -0.00000 2.23399 A52 1.99502 -0.00000 -0.00000 0.00000 0.00000 1.99502 A53 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A54 2.18760 -0.00000 -0.00000 -0.00000 -0.00000 2.18760 A55 2.12236 0.00000 -0.00000 0.00000 -0.00000 2.12236 A56 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A57 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A58 2.10480 -0.00000 -0.00000 -0.00000 -0.00000 2.10480 A59 2.10972 0.00000 -0.00000 0.00000 0.00000 2.10972 A60 2.06865 -0.00000 0.00000 -0.00000 0.00000 2.06865 A61 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A62 2.09880 -0.00000 0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 0.00000 -0.00000 0.00000 0.00000 2.09511 A64 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09350 A67 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10604 0.00000 -0.00000 0.00000 0.00000 2.10604 A71 2.07977 -0.00000 0.00000 -0.00000 -0.00000 2.07977 A72 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A73 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00687 -0.00000 -0.00000 -0.00000 -0.00000 -0.00688 D2 3.08037 -0.00000 -0.00000 -0.00000 -0.00000 3.08036 D3 0.00189 0.00000 -0.00000 0.00000 0.00000 0.00189 D4 3.13677 0.00000 -0.00000 0.00000 -0.00000 3.13677 D5 -2.88456 0.00000 0.00000 -0.00000 -0.00000 -2.88456 D6 -0.78180 -0.00000 0.00000 -0.00000 -0.00000 -0.78180 D7 1.29932 0.00000 0.00000 0.00000 0.00000 1.29933 D8 0.00206 0.00000 -0.00000 0.00000 0.00000 0.00206 D9 3.13600 0.00000 -0.00000 0.00000 0.00000 3.13600 D10 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D11 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00380 D13 -3.11445 -0.00000 0.00000 -0.00000 -0.00000 -3.11446 D14 0.00105 0.00000 -0.00000 0.00000 0.00000 0.00106 D15 -3.13303 0.00000 -0.00000 0.00000 0.00000 -3.13303 D16 0.00544 0.00000 -0.00000 0.00001 0.00000 0.00544 D17 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13801 D18 3.11288 0.00000 -0.00000 0.00000 0.00000 3.11288 D19 -0.03057 -0.00000 0.00000 -0.00000 -0.00000 -0.03057 D20 1.78130 0.00000 -0.00000 0.00000 -0.00000 1.78130 D21 -0.33506 -0.00000 -0.00000 0.00000 0.00000 -0.33506 D22 -2.41226 -0.00000 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0.00000 -0.00000 -0.00000 0.06743 D59 3.13886 0.00000 -0.00000 0.00000 0.00000 3.13886 D60 -0.05139 0.00000 -0.00000 0.00000 0.00000 -0.05139 D61 0.05176 0.00000 -0.00000 0.00000 0.00000 0.05176 D62 -3.13849 -0.00000 -0.00000 0.00000 0.00000 -3.13849 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08194 -0.00000 0.00000 -0.00001 -0.00000 0.08193 D65 0.08130 -0.00000 0.00000 -0.00000 -0.00000 0.08130 D66 -3.01029 -0.00000 0.00000 -0.00000 -0.00000 -3.01029 D67 -0.03586 -0.00000 -0.00000 -0.00000 -0.00000 -0.03586 D68 3.05330 -0.00000 -0.00000 0.00000 0.00000 3.05330 D69 3.06528 -0.00000 -0.00000 0.00000 -0.00000 3.06528 D70 -0.03826 0.00000 -0.00000 0.00000 0.00000 -0.03826 D71 0.07702 -0.00000 -0.00000 -0.00000 -0.00001 0.07701 D72 -3.12352 -0.00000 -0.00000 -0.00000 -0.00001 -3.12352 D73 -3.06772 -0.00000 -0.00000 -0.00000 -0.00000 -3.06772 D74 0.01493 -0.00000 -0.00000 -0.00000 -0.00000 0.01493 D75 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D76 3.13510 0.00000 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-0.00000 -0.00000 -0.00416 D95 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D96 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D98 -0.00216 0.00000 -0.00000 0.00000 -0.00000 -0.00216 D99 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D102 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14066 0.00000 -0.00000 0.00000 0.00000 3.14066 D105 -3.14052 -0.00000 0.00000 -0.00000 0.00000 -3.14052 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 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.001791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189617 5.354942 7.721903 2 9 0 -0.343017 7.430838 1.432022 3 9 0 2.933174 10.160934 4.812351 4 8 0 2.702816 5.928980 5.037029 5 1 0 1.756591 5.737623 4.979518 6 7 0 5.193960 6.071022 1.653751 7 7 0 4.919586 8.138416 2.532162 8 7 0 4.745616 7.190810 3.481327 9 7 0 1.869562 7.727544 8.747031 10 7 0 -0.082220 9.143620 15.958662 11 6 0 5.186214 7.416299 1.458727 12 6 0 4.908665 5.968534 2.939585 13 6 0 4.396792 7.547438 4.834199 14 6 0 2.891363 7.321317 5.128897 15 6 0 2.002007 8.103465 4.108137 16 6 0 1.188004 7.402473 3.212425 17 6 0 0.435629 8.118418 2.292647 18 6 0 0.421503 9.514423 2.275413 19 6 0 1.254656 10.208511 3.138693 20 6 0 2.034351 9.495973 4.011255 21 6 0 2.537994 7.843996 6.466827 22 6 0 2.189415 7.122549 7.591462 23 6 0 1.766550 5.502940 9.343713 24 6 0 1.638289 6.850060 9.728861 25 6 0 1.271951 7.319318 11.074233 26 6 0 1.091444 6.426545 12.139724 27 6 0 0.743146 6.891327 13.398389 28 6 0 0.570836 8.266453 13.607884 29 6 0 0.751158 9.168682 12.549334 30 6 0 1.098879 8.693436 11.295681 31 6 0 0.210813 8.749997 14.904478 32 1 0 5.388921 7.878409 0.501782 33 1 0 4.812384 5.058275 3.513271 34 1 0 1.161678 6.319882 3.175552 35 1 0 -0.284911 10.012362 1.610737 36 1 0 2.547357 8.921901 6.592234 37 1 0 1.621428 4.619826 9.951399 38 1 0 1.225077 5.359457 12.000422 39 1 0 0.605574 6.195802 14.218806 40 1 0 0.617704 10.232213 12.714430 41 1 0 1.239540 9.383205 10.471253 42 1 0 4.652013 8.595398 4.975217 43 1 0 4.972891 6.932387 5.529575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091274 0.000000 3 F 5.667092 5.441827 0.000000 4 O 2.793106 4.952650 4.244170 0.000000 5 H 2.802611 4.456462 4.580172 0.967091 0.000000 6 N 6.808914 5.705820 5.640505 4.203872 4.794516 7 N 6.491061 5.422727 3.638087 4.008745 4.664536 8 N 5.280722 5.491033 3.725346 2.861023 3.645627 9 N 2.604336 7.648065 4.747038 4.206336 4.262241 10 N 9.346632 14.629590 11.591711 11.720597 11.641462 11 C 7.242662 5.529315 4.884261 4.602568 5.193865 12 C 5.535367 5.656080 4.998604 3.044111 3.761678 13 C 4.244702 5.835597 2.995500 2.351617 3.204248 14 C 3.329078 4.913256 2.857512 1.408046 1.953998 15 C 4.544104 3.621209 2.365622 2.466243 2.533129 16 C 5.052821 2.348332 3.635174 2.791955 2.493518 17 C 6.339566 1.348974 4.093717 4.179163 3.825232 18 C 7.077553 2.374263 3.628019 5.068166 4.833100 19 C 6.740704 3.630530 2.370827 4.900533 4.861009 20 C 5.562478 4.070516 1.375432 3.771272 3.891000 21 C 2.809265 5.815513 2.874311 2.395574 2.694343 22 C 1.772414 6.666854 4.184306 2.865888 2.987910 23 C 1.682604 8.412010 6.602360 4.427825 4.370512 24 C 2.562659 8.549878 6.067181 4.898458 4.879321 25 C 3.992369 9.777156 7.074292 6.358321 6.315235 26 C 4.676693 10.849938 8.427812 7.300162 7.223959 27 C 6.056010 12.027666 9.444924 8.641687 8.557774 28 C 6.763293 12.238668 9.302210 9.136120 9.069162 29 C 6.318060 11.305395 8.099794 8.410670 8.371689 30 C 5.010704 10.048134 6.895778 7.027486 7.004523 31 C 8.187274 13.548209 10.547654 10.561002 10.486594 32 H 8.290572 5.824155 5.460918 5.619956 6.150359 33 H 4.967847 6.044734 5.590722 2.744130 3.456771 34 H 4.759944 2.556995 4.535526 2.448061 1.986766 35 H 8.072249 2.588356 4.541859 6.110646 5.812900 36 H 3.758634 6.099616 2.202735 3.376448 3.655925 37 H 2.415344 9.183714 7.670357 5.199454 5.097778 38 H 4.385897 10.883043 8.811365 7.141213 7.051143 39 H 6.739881 12.881265 10.470023 9.422030 9.321975 40 H 7.154301 11.664622 8.234642 9.044777 9.018163 41 H 4.968750 9.382106 5.957888 6.603305 6.611865 42 H 4.910014 6.233839 2.330629 3.303479 4.068214 43 H 3.878305 6.730325 3.885662 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006891 6.935133 6.023903 0.000000 10 N 15.553437 14.363127 13.520553 7.604100 0.000000 11 C 1.359362 1.320910 2.082278 8.013515 15.523793 12 C 1.321084 2.207827 1.346859 6.786508 14.299877 13 C 3.595904 2.433504 1.441916 4.661501 12.098059 14 C 4.352221 3.394757 2.483903 3.781533 11.377469 15 C 4.510366 3.316201 2.958584 4.655985 12.077287 16 C 4.499990 3.863816 3.574033 5.585880 12.927166 17 C 5.219362 4.490394 4.566115 6.623294 13.714196 18 C 5.917755 4.710845 5.054835 6.868163 13.697538 19 C 5.902710 4.252633 4.627171 6.163340 12.933400 20 C 5.222187 3.515005 3.597993 5.057873 12.138557 21 C 5.776097 4.608715 3.770074 2.379011 9.932244 22 C 6.737166 5.838008 4.840664 1.343006 8.902533 23 C 8.438327 7.955162 6.789058 2.305537 7.773677 24 C 8.857601 8.013692 6.985934 1.336958 6.857914 25 C 10.280364 9.324331 8.350753 2.437141 5.386975 26 C 11.265551 10.482863 9.428939 3.715969 4.831591 27 C 12.586467 11.707808 10.698484 4.858312 3.508425 28 C 13.003634 11.899565 11.006042 5.060139 2.592693 29 C 12.167486 10.898669 10.104277 4.217252 3.509795 30 C 10.798776 9.576280 8.753326 2.832405 4.831257 31 C 14.407998 13.252199 12.388861 6.458406 1.162803 32 H 2.152137 2.100077 3.124792 8.966202 16.445343 33 H 2.151527 3.234399 2.133820 6.570955 13.983382 34 H 4.317072 4.224085 3.700895 5.789990 13.150234 35 H 6.749374 5.607806 6.063535 7.796720 14.375631 36 H 6.286543 4.767127 4.184107 2.555200 9.731075 37 H 9.149859 8.848921 7.631012 3.342153 7.710664 38 H 11.104592 10.536602 9.398034 4.075261 5.629971 39 H 13.377199 12.608018 11.550907 5.821015 3.491388 40 H 12.672657 11.250278 10.561248 4.856004 3.492846 41 H 10.215495 8.838632 8.121467 2.472060 5.649434 42 H 4.206937 2.499790 2.052642 4.766737 11.972868 43 H 3.976535 3.231383 2.076959 4.540368 11.798709 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329608 3.269957 1.550579 0.000000 15 C 4.198898 3.791056 2.563460 1.563540 0.000000 16 C 4.365928 3.996741 3.598261 2.565323 1.398675 17 C 4.874059 5.004856 4.740920 3.835403 2.397868 18 C 5.269874 5.757523 5.120482 4.364893 2.801370 19 C 5.106455 5.600788 4.452985 3.869833 2.435072 20 C 4.557925 4.674717 3.170986 2.590892 1.396249 21 C 5.681290 4.645307 2.491697 1.479230 2.432699 22 C 6.832095 5.510538 3.557463 2.568358 3.623653 23 C 8.805001 7.148603 5.606591 4.726137 5.850592 24 C 9.016846 7.587274 5.661572 4.790819 5.770256 25 C 10.382139 9.012370 6.982457 6.161941 7.048004 26 C 11.481744 9.971134 8.096445 7.293286 8.255154 27 C 12.750371 11.295560 9.334076 8.554778 9.453189 28 C 13.024074 11.743501 9.598567 8.841457 9.608330 29 C 12.072371 10.948658 8.685759 7.940789 8.599600 30 C 10.728609 9.579349 7.344407 6.566958 7.268046 31 C 14.398666 13.151617 10.971741 10.236623 10.962999 32 H 1.081841 3.133871 4.456871 5.287565 4.952539 33 H 3.149790 1.080258 2.848420 3.379635 4.186319 34 H 4.510711 3.770814 3.837182 2.794680 2.181063 35 H 6.057711 6.715029 6.195555 5.450494 3.887273 36 H 5.965173 5.257375 2.898318 2.195805 2.671699 37 H 9.625666 7.860692 6.516080 5.671624 6.813537 38 H 11.447644 9.799928 8.136449 7.337798 8.391744 39 H 13.612182 12.074315 10.211323 9.440237 10.383392 40 H 12.469623 11.495169 9.142624 8.437011 8.973078 41 H 10.033473 9.047015 6.716745 5.959922 6.535161 42 H 3.747179 3.333180 1.087771 2.178712 2.831317 43 H 4.105056 2.764270 1.092577 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807798 2.398976 1.386057 0.000000 20 C 2.395240 2.721615 2.369550 1.370036 0.000000 21 C 3.550852 4.681777 4.983755 4.279529 3.002086 22 C 4.500793 5.669652 6.091547 5.497643 4.298263 23 C 6.444814 7.637383 8.237840 7.804275 6.667169 24 C 6.555292 7.638875 8.008326 7.406530 6.312586 25 C 7.862696 8.857441 9.108292 8.445148 7.429990 26 C 8.981003 10.012864 10.358013 9.764654 8.739707 27 C 10.208478 11.177559 11.432615 10.794754 9.826987 28 C 10.449542 11.317014 11.401958 10.669731 9.785137 29 C 9.512529 10.315147 10.285022 9.481293 8.640168 30 C 8.186181 9.045727 9.082847 8.297962 7.387967 31 C 11.809946 12.629637 12.653933 11.901704 11.069963 32 H 5.022132 5.272562 5.522459 5.429072 5.117231 33 H 4.326882 5.478174 6.377255 6.270779 5.259147 34 H 1.083538 2.131056 3.400471 3.889915 3.398163 35 H 3.398001 2.138038 1.090302 2.177932 3.377591 36 H 3.947101 4.857101 4.848224 3.905558 2.693360 37 H 7.303749 8.503102 9.182465 8.819347 7.696274 38 H 9.022427 10.123043 10.605908 10.101705 9.032857 39 H 11.087638 12.081333 12.397249 11.802205 10.822506 40 H 9.930799 10.635546 10.465505 9.596927 8.848401 41 H 7.524396 8.314780 8.237609 7.378875 6.509687 42 H 4.065693 5.020118 5.102035 4.185330 2.931281 43 H 4.462682 5.698344 6.162111 5.502234 4.184768 21 22 23 24 25 21 C 0.000000 22 C 1.380867 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526789 2.224065 1.406955 0.000000 25 C 4.806905 3.606959 2.557061 1.471201 0.000000 26 C 6.023573 4.730396 3.021008 2.508119 1.401748 27 C 7.223268 5.988786 4.406288 3.777356 2.421675 28 C 7.419089 6.334482 5.220143 4.265261 2.794283 29 C 6.476455 5.552994 4.974404 3.757404 2.422250 30 C 5.109837 4.168717 3.799373 2.478695 1.402567 31 C 8.799463 7.748784 6.624636 5.695126 4.224172 32 H 6.611410 7.814840 9.846023 10.013178 11.359523 33 H 4.653664 5.269994 6.593094 7.205480 8.649575 34 H 3.879389 4.604430 6.251357 6.591972 7.962424 35 H 6.020982 7.088185 9.183807 8.922040 9.961630 36 H 1.085216 2.089077 4.457532 3.867475 4.927804 37 H 4.835039 3.486480 1.081773 2.241373 2.944512 38 H 6.206236 4.845346 2.715122 2.748205 2.168198 39 H 8.157449 6.876708 5.059097 4.653403 3.405097 40 H 6.958709 6.195570 5.920102 4.625384 3.406353 41 H 4.482251 3.782330 4.074990 2.669639 2.150410 42 H 2.694175 3.883092 6.080538 5.892866 7.088807 43 H 2.763728 3.469190 5.183781 5.362868 6.677567 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430495 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490713 13.743363 13.969053 12.973711 11.643754 33 H 9.493853 10.845937 11.409836 10.725645 9.357908 34 H 8.965081 10.247346 10.628819 9.805711 8.460154 35 H 11.207676 12.237095 12.153685 11.019898 9.871808 36 H 6.254689 7.328176 7.318170 6.226900 4.926734 37 H 2.886846 4.220526 5.269869 5.310248 4.321395 38 H 1.084407 2.129130 3.385645 3.877642 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398171 3.876078 3.395991 2.145451 1.084089 42 H 8.289253 9.441023 9.554431 8.538886 7.251389 43 H 7.682159 8.933681 9.296069 8.491234 7.166397 31 32 33 34 35 31 C 0.000000 32 H 15.330040 0.000000 33 H 12.828206 4.165887 0.000000 34 H 12.015710 5.239050 3.877288 0.000000 35 H 13.362741 6.162460 7.358331 4.263294 0.000000 36 H 8.636110 6.801247 5.434884 4.512684 5.833194 37 H 6.601602 10.682118 7.198884 7.000975 10.113369 38 H 4.577995 12.486051 9.219069 8.877205 11.483691 39 H 2.673929 14.624238 11.558534 11.057943 13.203125 40 H 2.675600 13.321174 11.358975 10.324361 11.142488 41 H 4.594857 10.902850 8.937771 7.913106 9.012688 42 H 10.878344 4.590069 3.830698 4.538635 6.140092 43 H 10.670984 5.132908 2.757452 4.521275 7.244862 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609685 2.214192 0.000000 39 H 8.328670 4.661161 2.450405 0.000000 40 H 6.551470 6.335669 4.962103 4.307658 0.000000 41 H 4.119464 4.806856 4.304546 4.960404 2.477769 42 H 2.674120 7.053510 8.459830 10.371869 8.879764 43 H 3.312193 6.011054 7.641471 9.752884 9.026552 41 42 43 41 H 0.000000 42 H 6.517056 0.000000 43 H 6.660675 1.782101 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149438 0.0583570 0.0551878 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6115875092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.000024 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1901 1857. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2483 1734. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000589 -0.000000068 0.000000014 2 9 -0.000001392 0.000001219 0.000000611 3 9 0.000000425 -0.000000031 0.000000138 4 8 -0.000001207 -0.000000098 -0.000000248 5 1 -0.000000993 0.000000291 -0.000000090 6 7 -0.000001981 -0.000000740 -0.000000839 7 7 -0.000000676 -0.000000752 -0.000000659 8 7 -0.000001221 -0.000000654 -0.000000623 9 7 0.000000535 -0.000000029 0.000000041 10 7 0.000002749 0.000000177 0.000000733 11 6 -0.000001419 -0.000000467 -0.000000829 12 6 -0.000001298 -0.000000702 -0.000000815 13 6 -0.000000562 -0.000000660 -0.000000678 14 6 -0.000000567 -0.000000012 -0.000000002 15 6 -0.000000555 0.000000253 -0.000000137 16 6 -0.000000891 0.000000671 0.000000293 17 6 -0.000001083 0.000000863 0.000000377 18 6 -0.000000490 0.000000972 0.000000630 19 6 0.000000043 0.000000586 0.000000502 20 6 -0.000000131 0.000000088 -0.000000020 21 6 -0.000000024 -0.000000196 -0.000000072 22 6 0.000000033 -0.000000035 -0.000000093 23 6 -0.000000080 0.000000067 -0.000000112 24 6 0.000000414 -0.000000127 0.000000131 25 6 0.000000930 -0.000000002 0.000000263 26 6 0.000000921 -0.000000036 0.000000049 27 6 0.000001343 0.000000013 0.000000401 28 6 0.000001879 0.000000065 0.000000497 29 6 0.000001949 0.000000207 0.000000404 30 6 0.000001502 0.000000021 0.000000311 31 6 0.000002410 0.000000085 0.000000516 32 1 -0.000001500 -0.000000668 -0.000000785 33 1 -0.000001721 -0.000000643 -0.000000776 34 1 -0.000001352 0.000000609 0.000000261 35 1 -0.000000475 0.000001160 0.000000744 36 1 0.000000368 -0.000000096 -0.000000049 37 1 -0.000000274 -0.000000015 -0.000000099 38 1 0.000000483 0.000000009 0.000000102 39 1 0.000001326 0.000000042 0.000000273 40 1 0.000002361 0.000000119 0.000000565 41 1 0.000001502 0.000000069 0.000000360 42 1 -0.000000135 -0.000000741 -0.000000564 43 1 -0.000000558 -0.000000814 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002749 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000045 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= -2.05D-11 DEPred=-8.00D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.80D-05 DXMaxT set to 1.40D-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 --- 0.00036 0.00317 0.00443 0.00663 0.01104 Eigenvalues --- 0.01171 0.01459 0.01520 0.01698 0.01786 Eigenvalues --- 0.01807 0.01833 0.01873 0.02012 0.02063 Eigenvalues --- 0.02065 0.02127 0.02132 0.02152 0.02169 Eigenvalues --- 0.02171 0.02176 0.02201 0.02207 0.02229 Eigenvalues --- 0.02292 0.02368 0.02407 0.02471 0.02495 Eigenvalues --- 0.02517 0.03663 0.04156 0.04788 0.05048 Eigenvalues --- 0.05524 0.06277 0.06652 0.07091 0.07390 Eigenvalues --- 0.07562 0.08469 0.09369 0.11203 0.12755 Eigenvalues --- 0.14904 0.15628 0.15828 0.15921 0.15984 Eigenvalues --- 0.15995 0.16003 0.16005 0.16014 0.16082 Eigenvalues --- 0.16186 0.16481 0.18779 0.20908 0.22045 Eigenvalues --- 0.22362 0.23006 0.23188 0.23630 0.23803 Eigenvalues --- 0.23907 0.23995 0.24261 0.24740 0.24989 Eigenvalues --- 0.25130 0.25153 0.25278 0.25813 0.26327 Eigenvalues --- 0.27395 0.28239 0.31674 0.33173 0.34373 Eigenvalues --- 0.34435 0.34805 0.34980 0.35226 0.35321 Eigenvalues --- 0.35360 0.35406 0.35447 0.35536 0.35676 Eigenvalues --- 0.35837 0.35949 0.36190 0.36709 0.38963 Eigenvalues --- 0.39655 0.40609 0.41167 0.41745 0.42373 Eigenvalues --- 0.43154 0.43765 0.44867 0.45591 0.45653 Eigenvalues --- 0.46513 0.46639 0.46715 0.47098 0.48549 Eigenvalues --- 0.49007 0.50228 0.51440 0.51924 0.52182 Eigenvalues --- 0.53589 0.53826 0.54252 0.55631 0.57142 Eigenvalues --- 0.59850 0.66296 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.24353639D-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: 0.28780 0.71220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00000 -0.00000 0.00000 0.00000 3.34938 R2 3.17966 -0.00000 0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 -0.00000 0.00000 -0.00000 -0.00000 2.54919 R4 2.59919 0.00000 -0.00000 0.00000 0.00000 2.59919 R5 1.82754 -0.00000 0.00000 -0.00000 -0.00000 1.82754 R6 2.66082 0.00000 -0.00000 0.00000 0.00000 2.66082 R7 2.56882 0.00000 -0.00000 0.00000 0.00000 2.56882 R8 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 0.00000 -0.00000 0.00000 0.00000 2.55577 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.54519 -0.00000 -0.00000 0.00000 0.00000 2.54519 R12 2.72483 -0.00000 0.00000 -0.00000 -0.00000 2.72483 R13 2.53791 0.00000 -0.00000 0.00000 -0.00000 2.53791 R14 2.52648 0.00000 0.00000 -0.00000 0.00000 2.52648 R15 2.19738 0.00000 -0.00000 0.00000 0.00000 2.19738 R16 2.04438 0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.93017 0.00000 -0.00000 0.00000 0.00000 2.93017 R19 2.05559 -0.00000 0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95466 -0.00000 0.00000 -0.00000 -0.00000 2.95466 R22 2.79534 -0.00000 -0.00000 0.00000 -0.00000 2.79534 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R26 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 0.00000 -0.00000 0.00000 0.00000 2.63840 R28 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R29 2.06037 -0.00000 0.00000 -0.00000 -0.00000 2.06037 R30 2.58899 -0.00000 0.00000 -0.00000 -0.00000 2.58899 R31 2.60946 0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 0.00000 0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 -0.00000 0.00000 -0.00000 0.00000 2.65876 R34 2.04426 -0.00000 0.00000 -0.00000 -0.00000 2.04426 R35 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R36 2.64892 -0.00000 0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 -0.00000 0.00000 0.00000 2.65047 R38 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R39 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 0.00000 -0.00000 0.00000 0.00000 2.64869 R41 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R42 2.65038 0.00000 -0.00000 0.00000 0.00000 2.65038 R43 2.70210 0.00000 0.00000 -0.00000 -0.00000 2.70210 R44 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 0.00000 0.00000 -0.00000 0.00000 1.55398 A2 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A3 1.78768 0.00000 -0.00000 0.00000 0.00000 1.78768 A4 1.78570 0.00000 -0.00000 0.00000 0.00000 1.78570 A5 1.91557 -0.00000 0.00000 -0.00000 -0.00000 1.91557 A6 2.11332 0.00000 -0.00000 0.00000 -0.00000 2.11332 A7 2.25380 0.00000 -0.00000 0.00000 0.00000 2.25380 A8 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12132 0.00000 -0.00000 0.00000 0.00000 2.12132 A12 1.92542 -0.00000 -0.00000 0.00000 0.00000 1.92542 A13 2.21619 0.00000 -0.00000 0.00000 0.00000 2.21619 A14 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 0.00000 -0.00000 0.00000 0.00000 1.95749 A16 1.87879 -0.00000 -0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A18 1.92160 -0.00000 0.00000 -0.00000 0.00000 1.92160 A19 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A20 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A21 1.83569 0.00000 0.00000 -0.00000 -0.00000 1.83569 A22 1.95616 -0.00000 -0.00000 0.00000 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0.00000 2.10972 A60 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 A61 2.08927 -0.00000 0.00000 -0.00000 0.00000 2.08927 A62 2.09880 0.00000 0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 0.00000 -0.00000 0.00000 0.00000 2.09511 A64 2.09730 -0.00000 -0.00000 0.00000 -0.00000 2.09730 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09350 A67 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10037 0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10604 0.00000 -0.00000 0.00000 0.00000 2.10604 A71 2.07977 -0.00000 0.00000 -0.00000 -0.00000 2.07977 A72 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A73 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 -0.00688 0.00000 0.00000 -0.00000 0.00000 -0.00687 D2 3.08036 0.00000 0.00000 -0.00000 0.00000 3.08036 D3 0.00189 -0.00000 -0.00000 0.00000 -0.00000 0.00189 D4 3.13677 -0.00000 0.00000 0.00000 0.00000 3.13677 D5 -2.88456 0.00000 0.00000 0.00000 0.00000 -2.88456 D6 -0.78180 -0.00000 0.00000 0.00000 0.00000 -0.78180 D7 1.29933 0.00000 -0.00000 0.00000 0.00000 1.29933 D8 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D9 3.13600 -0.00000 -0.00000 0.00000 -0.00000 3.13600 D10 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D11 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D12 -0.00380 0.00000 0.00000 -0.00000 0.00000 -0.00379 D13 -3.11446 0.00000 0.00000 -0.00000 0.00000 -3.11446 D14 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D15 -3.13303 -0.00000 -0.00000 0.00000 -0.00000 -3.13303 D16 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D17 -3.13801 -0.00000 -0.00000 -0.00000 -0.00000 -3.13801 D18 3.11288 -0.00000 -0.00000 0.00000 -0.00000 3.11288 D19 -0.03057 0.00000 0.00000 -0.00000 0.00000 -0.03057 D20 1.78130 0.00000 0.00000 0.00000 0.00000 1.78131 D21 -0.33506 0.00000 -0.00000 0.00000 0.00000 -0.33506 D22 -2.41226 0.00000 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0.00000 -0.00000 0.00000 -3.12986 D41 2.00288 0.00000 0.00000 -0.00000 0.00000 2.00288 D42 -1.08513 -0.00000 0.00000 -0.00000 0.00000 -1.08513 D43 -2.18332 0.00000 0.00000 -0.00000 0.00000 -2.18332 D44 1.01185 -0.00000 0.00000 -0.00000 0.00000 1.01186 D45 0.11272 0.00000 -0.00000 0.00000 0.00000 0.11273 D46 -3.02568 0.00000 -0.00000 0.00000 0.00000 -3.02568 D47 -1.93034 -0.00000 -0.00000 0.00001 0.00000 -1.93034 D48 1.21444 -0.00000 -0.00000 0.00000 0.00000 1.21444 D49 2.25383 -0.00000 -0.00000 0.00000 0.00000 2.25383 D50 -0.88457 -0.00000 -0.00000 0.00000 0.00000 -0.88457 D51 -3.11165 -0.00000 -0.00000 0.00000 -0.00000 -3.11165 D52 -0.02672 0.00000 -0.00000 0.00000 0.00000 -0.02672 D53 -0.02146 0.00000 -0.00000 0.00000 0.00000 -0.02146 D54 3.06347 0.00000 -0.00000 0.00000 0.00000 3.06347 D55 0.05210 -0.00000 0.00000 -0.00000 -0.00000 0.05210 D56 -3.12675 0.00000 0.00000 -0.00000 0.00000 -3.12675 D57 -3.03690 -0.00000 -0.00000 -0.00000 -0.00000 -3.03690 D58 0.06743 -0.00000 0.00000 -0.00000 -0.00000 0.06743 D59 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D60 -0.05139 -0.00000 -0.00000 0.00000 0.00000 -0.05139 D61 0.05176 -0.00000 -0.00000 0.00000 -0.00000 0.05176 D62 -3.13849 -0.00000 -0.00000 -0.00000 -0.00000 -3.13849 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08193 -0.00000 0.00000 -0.00000 -0.00000 0.08193 D65 0.08130 -0.00000 0.00000 -0.00000 -0.00000 0.08130 D66 -3.01029 -0.00000 0.00000 -0.00000 -0.00000 -3.01029 D67 -0.03586 0.00000 0.00000 -0.00000 0.00000 -0.03586 D68 3.05330 0.00000 -0.00000 0.00000 0.00000 3.05330 D69 3.06528 0.00000 0.00000 0.00000 0.00000 3.06528 D70 -0.03826 -0.00000 -0.00000 0.00000 0.00000 -0.03826 D71 0.07701 -0.00000 0.00000 -0.00000 0.00000 0.07701 D72 -3.12352 -0.00000 0.00000 -0.00000 0.00000 -3.12352 D73 -3.06772 -0.00000 0.00000 -0.00000 -0.00000 -3.06772 D74 0.01493 -0.00000 0.00000 -0.00000 0.00000 0.01493 D75 0.00346 0.00000 -0.00000 0.00000 -0.00000 0.00346 D76 3.13511 0.00000 -0.00000 0.00000 0.00000 3.13511 D77 -3.13077 0.00000 -0.00000 0.00000 -0.00000 -3.13077 D78 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D79 -3.08306 -0.00000 -0.00002 -0.00000 -0.00002 -3.08307 D80 0.05880 -0.00000 -0.00001 -0.00000 -0.00002 0.05879 D81 0.06905 -0.00000 -0.00002 -0.00000 -0.00002 0.06903 D82 -3.07228 -0.00000 -0.00001 -0.00000 -0.00002 -3.07230 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D85 0.00244 0.00000 -0.00000 0.00000 -0.00000 0.00244 D86 -3.13416 -0.00000 -0.00000 0.00000 -0.00000 -3.13416 D87 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D88 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D89 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 D90 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D91 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 D92 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D93 3.13590 0.00000 0.00000 -0.00000 0.00000 3.13590 D94 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00415 D95 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D97 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D98 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D99 0.00128 0.00000 -0.00000 0.00000 -0.00000 0.00128 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14066 -0.00000 -0.00000 0.00000 -0.00000 3.14066 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 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 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.658112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189623 5.354941 7.721904 2 9 0 -0.343019 7.430831 1.432025 3 9 0 2.933170 10.160935 4.812351 4 8 0 2.702819 5.928980 5.037029 5 1 0 1.756595 5.737622 4.979518 6 7 0 5.193961 6.071025 1.653751 7 7 0 4.919585 8.138419 2.532160 8 7 0 4.745616 7.190814 3.481326 9 7 0 1.869564 7.727543 8.747032 10 7 0 -0.082223 9.143621 15.958660 11 6 0 5.186213 7.416303 1.458726 12 6 0 4.908667 5.968538 2.939584 13 6 0 4.396793 7.547441 4.834198 14 6 0 2.891364 7.321318 5.128897 15 6 0 2.002006 8.103464 4.108138 16 6 0 1.188003 7.402469 3.212427 17 6 0 0.435626 8.118412 2.292648 18 6 0 0.421499 9.514418 2.275413 19 6 0 1.254651 10.208507 3.138692 20 6 0 2.034348 9.495972 4.011254 21 6 0 2.537995 7.843996 6.466828 22 6 0 2.189417 7.122549 7.591462 23 6 0 1.766556 5.502939 9.343714 24 6 0 1.638291 6.850059 9.728862 25 6 0 1.271952 7.319318 11.074233 26 6 0 1.091428 6.426543 12.139720 27 6 0 0.743128 6.891326 13.398385 28 6 0 0.570835 8.266454 13.607884 29 6 0 0.751174 9.168684 12.549337 30 6 0 1.098895 8.693437 11.295685 31 6 0 0.210811 8.749998 14.904477 32 1 0 5.388919 7.878413 0.501780 33 1 0 4.812388 5.058279 3.513271 34 1 0 1.161679 6.319879 3.175555 35 1 0 -0.284916 10.012355 1.610737 36 1 0 2.547355 8.921901 6.592233 37 1 0 1.621436 4.619825 9.951400 38 1 0 1.225046 5.359454 12.000416 39 1 0 0.605543 6.195800 14.218799 40 1 0 0.617733 10.232216 12.714435 41 1 0 1.239570 9.383206 10.471260 42 1 0 4.652011 8.595403 4.975216 43 1 0 4.972893 6.932392 5.529575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091274 0.000000 3 F 5.667092 5.441827 0.000000 4 O 2.793106 4.952650 4.244170 0.000000 5 H 2.802613 4.456461 4.580172 0.967091 0.000000 6 N 6.808914 5.705820 5.640504 4.203872 4.794514 7 N 6.491062 5.422728 3.638088 4.008746 4.664536 8 N 5.280722 5.491034 3.725346 2.861023 3.645626 9 N 2.604335 7.648064 4.747038 4.206336 4.262242 10 N 9.346632 14.629586 11.591710 11.720597 11.641463 11 C 7.242663 5.529316 4.884261 4.602568 5.193864 12 C 5.535367 5.656080 4.998604 3.044110 3.761677 13 C 4.244702 5.835597 2.995500 2.351617 3.204248 14 C 3.329078 4.913256 2.857512 1.408046 1.953998 15 C 4.544104 3.621209 2.365622 2.466243 2.533128 16 C 5.052821 2.348332 3.635174 2.791955 2.493517 17 C 6.339566 1.348973 4.093717 4.179163 3.825231 18 C 7.077554 2.374264 3.628020 5.068166 4.833100 19 C 6.740705 3.630530 2.370827 4.900533 4.861009 20 C 5.562478 4.070516 1.375432 3.771272 3.890999 21 C 2.809266 5.815512 2.874311 2.395574 2.694344 22 C 1.772414 6.666854 4.184306 2.865888 2.987911 23 C 1.682604 8.412009 6.602361 4.427825 4.370513 24 C 2.562659 8.549876 6.067181 4.898459 4.879322 25 C 3.992369 9.777154 7.074292 6.358321 6.315236 26 C 4.676693 10.849929 8.427814 7.300162 7.223957 27 C 6.056010 12.027657 9.444925 8.641687 8.557773 28 C 6.763293 12.238665 9.302209 9.136120 9.069163 29 C 6.318060 11.305398 8.099792 8.410670 8.371692 30 C 5.010704 10.048138 6.895777 7.027486 7.004526 31 C 8.187274 13.548206 10.547653 10.561002 10.486595 32 H 8.290572 5.824157 5.460918 5.619956 6.150357 33 H 4.967846 6.044734 5.590722 2.744129 3.456770 34 H 4.759943 2.556996 4.535526 2.448061 1.986764 35 H 8.072250 2.588356 4.541859 6.110646 5.812900 36 H 3.758634 6.099615 2.202735 3.376448 3.655925 37 H 2.415344 9.183713 7.670357 5.199454 5.097779 38 H 4.385897 10.883029 8.811368 7.141214 7.051140 39 H 6.739881 12.881252 10.470025 9.422030 9.321972 40 H 7.154301 11.664630 8.234639 9.044777 9.018167 41 H 4.968750 9.382117 5.957885 6.603305 6.611871 42 H 4.910014 6.233839 2.330629 3.303479 4.068214 43 H 3.878305 6.730325 3.885662 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006891 6.935133 6.023903 0.000000 10 N 15.553437 14.363127 13.520553 7.604100 0.000000 11 C 1.359362 1.320910 2.082278 8.013516 15.523793 12 C 1.321084 2.207827 1.346859 6.786508 14.299877 13 C 3.595904 2.433504 1.441916 4.661501 12.098060 14 C 4.352221 3.394757 2.483903 3.781533 11.377468 15 C 4.510365 3.316202 2.958584 4.655985 12.077286 16 C 4.499990 3.863818 3.574033 5.585879 12.927164 17 C 5.219361 4.490396 4.566115 6.623294 13.714194 18 C 5.917754 4.710846 5.054834 6.868162 13.697536 19 C 5.902709 4.252633 4.627171 6.163341 12.933399 20 C 5.222187 3.515005 3.597993 5.057873 12.138556 21 C 5.776096 4.608716 3.770074 2.379011 9.932244 22 C 6.737166 5.838008 4.840664 1.343006 8.902533 23 C 8.438327 7.955163 6.789058 2.305537 7.773677 24 C 8.857601 8.013693 6.985934 1.336958 6.857914 25 C 10.280364 9.324332 8.350754 2.437141 5.386975 26 C 11.265555 10.482868 9.428944 3.715970 4.831591 27 C 12.586470 11.707812 10.698488 4.858313 3.508425 28 C 13.003634 11.899566 11.006042 5.060139 2.592693 29 C 12.167484 10.898667 10.104275 4.217252 3.509795 30 C 10.798773 9.576277 8.753322 2.832405 4.831257 31 C 14.407999 13.252200 12.388861 6.458406 1.162803 32 H 2.152137 2.100077 3.124792 8.966203 16.445343 33 H 2.151527 3.234399 2.133819 6.570954 13.983382 34 H 4.317073 4.224087 3.700896 5.789988 13.150231 35 H 6.749372 5.607806 6.063535 7.796720 14.375628 36 H 6.286543 4.767128 4.184107 2.555200 9.731074 37 H 9.149858 8.848922 7.631012 3.342153 7.710665 38 H 11.104599 10.536609 9.398042 4.075262 5.629971 39 H 13.377204 12.608023 11.550912 5.821016 3.491388 40 H 12.672652 11.250273 10.561243 4.856003 3.492846 41 H 10.215489 8.838626 8.121460 2.472059 5.649434 42 H 4.206937 2.499790 2.052641 4.766738 11.972868 43 H 3.976536 3.231383 2.076959 4.540368 11.798710 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329609 3.269957 1.550579 0.000000 15 C 4.198898 3.791056 2.563460 1.563540 0.000000 16 C 4.365929 3.996742 3.598261 2.565323 1.398675 17 C 4.874060 5.004856 4.740920 3.835403 2.397868 18 C 5.269874 5.757523 5.120482 4.364893 2.801370 19 C 5.106454 5.600788 4.452984 3.869833 2.435071 20 C 4.557924 4.674717 3.170986 2.590892 1.396249 21 C 5.681291 4.645307 2.491697 1.479230 2.432699 22 C 6.832095 5.510538 3.557463 2.568358 3.623654 23 C 8.805002 7.148603 5.606592 4.726138 5.850592 24 C 9.016847 7.587274 5.661573 4.790820 5.770256 25 C 10.382140 9.012371 6.982458 6.161942 7.048004 26 C 11.481747 9.971138 8.096450 7.293287 8.255152 27 C 12.750375 11.295564 9.334080 8.554779 9.453187 28 C 13.024074 11.743502 9.598568 8.841457 9.608330 29 C 12.072368 10.948655 8.685755 7.940788 8.599601 30 C 10.728607 9.579346 7.344403 6.566958 7.268048 31 C 14.398666 13.151617 10.971741 10.236623 10.962998 32 H 1.081841 3.133872 4.456871 5.287565 4.952539 33 H 3.149790 1.080258 2.848420 3.379635 4.186319 34 H 4.510713 3.770815 3.837182 2.794680 2.181063 35 H 6.057710 6.715028 6.195555 5.450494 3.887273 36 H 5.965173 5.257375 2.898318 2.195805 2.671699 37 H 9.625666 7.860692 6.516080 5.671624 6.813537 38 H 11.447651 9.799935 8.136458 7.337800 8.391741 39 H 13.612187 12.074321 10.211330 9.440238 10.383389 40 H 12.469618 11.495164 9.142618 8.437009 8.973080 41 H 10.033467 9.047009 6.716737 5.959920 6.535164 42 H 3.747179 3.333180 1.087771 2.178713 2.831317 43 H 4.105056 2.764271 1.092577 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807798 2.398977 1.386057 0.000000 20 C 2.395240 2.721615 2.369549 1.370036 0.000000 21 C 3.550852 4.681777 4.983755 4.279529 3.002087 22 C 4.500793 5.669652 6.091547 5.497643 4.298264 23 C 6.444814 7.637382 8.237840 7.804275 6.667170 24 C 6.555291 7.638874 8.008326 7.406530 6.312587 25 C 7.862695 8.857439 9.108291 8.445148 7.429990 26 C 8.980998 10.012858 10.358008 9.764650 8.739706 27 C 10.208473 11.177553 11.432609 10.794750 9.826986 28 C 10.449541 11.317012 11.401956 10.669730 9.785136 29 C 9.512531 10.315150 10.285025 9.481295 8.640169 30 C 8.186184 9.045731 9.082851 8.297965 7.387968 31 C 11.809944 12.629634 12.653931 11.901703 11.069963 32 H 5.022133 5.272563 5.522459 5.429072 5.117231 33 H 4.326881 5.478173 6.377255 6.270778 5.259146 34 H 1.083538 2.131056 3.400471 3.889915 3.398163 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947100 4.857100 4.848224 3.905558 2.693360 37 H 7.303748 8.503102 9.182465 8.819348 7.696275 38 H 9.022419 10.123033 10.605899 10.101700 9.032855 39 H 11.087630 12.081324 12.397240 11.802200 10.822504 40 H 9.930803 10.635553 10.465511 9.596931 8.848402 41 H 7.524403 8.314789 8.237618 7.378881 6.509690 42 H 4.065693 5.020118 5.102034 4.185329 2.931281 43 H 4.462682 5.698344 6.162111 5.502233 4.184768 21 22 23 24 25 21 C 0.000000 22 C 1.380867 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526789 2.224066 1.406955 0.000000 25 C 4.806906 3.606960 2.557061 1.471201 0.000000 26 C 6.023574 4.730397 3.021008 2.508120 1.401748 27 C 7.223269 5.988787 4.406288 3.777356 2.421675 28 C 7.419088 6.334482 5.220144 4.265261 2.794283 29 C 6.476454 5.552994 4.974405 3.757404 2.422250 30 C 5.109836 4.168716 3.799373 2.478695 1.402567 31 C 8.799463 7.748784 6.624637 5.695126 4.224172 32 H 6.611410 7.814840 9.846024 10.013179 11.359523 33 H 4.653664 5.269994 6.593094 7.205480 8.649575 34 H 3.879388 4.604428 6.251356 6.591970 7.962421 35 H 6.020982 7.088186 9.183807 8.922040 9.961629 36 H 1.085216 2.089077 4.457532 3.867475 4.927804 37 H 4.835039 3.486480 1.081773 2.241373 2.944513 38 H 6.206238 4.845348 2.715122 2.748206 2.168198 39 H 8.157450 6.876708 5.059097 4.653403 3.405097 40 H 6.958707 6.195569 5.920103 4.625384 3.406353 41 H 4.482249 3.782329 4.074990 2.669638 2.150410 42 H 2.694176 3.883093 6.080539 5.892867 7.088809 43 H 2.763728 3.469189 5.183782 5.362869 6.677568 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430495 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717231 2.450783 1.429890 2.452340 3.716890 32 H 12.490716 13.743366 13.969054 12.973709 11.643752 33 H 9.493857 10.845940 11.409837 10.725642 9.357905 34 H 8.965075 10.247340 10.628816 9.805712 8.460155 35 H 11.207670 12.237089 12.153683 11.019902 9.871813 36 H 6.254690 7.328176 7.318169 6.226898 4.926732 37 H 2.886847 4.220527 5.269871 5.310250 4.321397 38 H 1.084407 2.129130 3.385645 3.877642 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398171 3.876078 3.395991 2.145450 1.084089 42 H 8.289260 9.441028 9.554432 8.538882 7.251384 43 H 7.682166 8.933687 9.296070 8.491230 7.166391 31 32 33 34 35 31 C 0.000000 32 H 15.330040 0.000000 33 H 12.828207 4.165887 0.000000 34 H 12.015708 5.239052 3.877289 0.000000 35 H 13.362740 6.162459 7.358330 4.263294 0.000000 36 H 8.636109 6.801248 5.434884 4.512683 5.833194 37 H 6.601603 10.682118 7.198884 7.000974 10.113369 38 H 4.577994 12.486057 9.219076 8.877196 11.483680 39 H 2.673929 14.624243 11.558540 11.057935 13.203115 40 H 2.675600 13.321169 11.358970 10.324364 11.142497 41 H 4.594857 10.902845 8.937765 7.913112 9.012699 42 H 10.878345 4.590069 3.830698 4.538635 6.140091 43 H 10.670984 5.132908 2.757453 4.521276 7.244861 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609688 2.214191 0.000000 39 H 8.328672 4.661162 2.450404 0.000000 40 H 6.551468 6.335670 4.962103 4.307658 0.000000 41 H 4.119460 4.806857 4.304546 4.960403 2.477768 42 H 2.674121 7.053511 8.459840 10.371877 8.879757 43 H 3.312193 6.011054 7.641484 9.752894 9.026543 41 42 43 41 H 0.000000 42 H 6.517046 0.000000 43 H 6.660664 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): 0.3149437 0.0583570 0.0551878 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6115603644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 938 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2458 1689. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000615 -0.000000042 -0.000000021 2 9 -0.000001405 0.000001227 0.000000595 3 9 0.000000423 -0.000000042 0.000000089 4 8 -0.000001099 -0.000000054 -0.000000229 5 1 -0.000001065 0.000000283 -0.000000056 6 7 -0.000001855 -0.000000750 -0.000000889 7 7 -0.000000817 -0.000000797 -0.000000609 8 7 -0.000001079 -0.000000596 -0.000000683 9 7 0.000000523 -0.000000029 0.000000043 10 7 0.000002770 0.000000160 0.000000692 11 6 -0.000001419 -0.000000477 -0.000000773 12 6 -0.000001483 -0.000000642 -0.000000750 13 6 -0.000000521 -0.000000650 -0.000000669 14 6 -0.000000588 -0.000000072 -0.000000056 15 6 -0.000000565 0.000000237 -0.000000084 16 6 -0.000000874 0.000000668 0.000000307 17 6 -0.000001038 0.000000879 0.000000435 18 6 -0.000000533 0.000000819 0.000000547 19 6 0.000000008 0.000000807 0.000000434 20 6 -0.000000086 -0.000000017 0.000000131 21 6 -0.000000013 -0.000000183 -0.000000089 22 6 0.000000032 -0.000000051 -0.000000052 23 6 -0.000000053 0.000000016 -0.000000139 24 6 0.000000413 -0.000000091 0.000000106 25 6 0.000000939 0.000000018 0.000000228 26 6 0.000000906 -0.000000013 0.000000120 27 6 0.000001357 0.000000078 0.000000355 28 6 0.000001889 0.000000048 0.000000490 29 6 0.000001937 0.000000134 0.000000446 30 6 0.000001487 0.000000041 0.000000311 31 6 0.000002389 0.000000101 0.000000524 32 1 -0.000001486 -0.000000674 -0.000000802 33 1 -0.000001724 -0.000000679 -0.000000797 34 1 -0.000001369 0.000000618 0.000000203 35 1 -0.000000481 0.000001193 0.000000749 36 1 0.000000376 -0.000000109 -0.000000024 37 1 -0.000000273 -0.000000005 -0.000000095 38 1 0.000000508 -0.000000009 0.000000093 39 1 0.000001347 0.000000042 0.000000281 40 1 0.000002340 0.000000129 0.000000563 41 1 0.000001485 0.000000069 0.000000349 42 1 -0.000000147 -0.000000742 -0.000000558 43 1 -0.000000540 -0.000000839 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002770 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 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 28 DE= 3.68D-11 DEPred=-4.66D-12 R=-7.91D+00 Trust test=-7.91D+00 RLast= 3.26D-05 DXMaxT set to 7.00D-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 0.00303 0.00444 0.00621 0.01083 Eigenvalues --- 0.01167 0.01452 0.01518 0.01699 0.01786 Eigenvalues --- 0.01800 0.01822 0.01882 0.02013 0.02063 Eigenvalues --- 0.02065 0.02127 0.02131 0.02147 0.02167 Eigenvalues --- 0.02170 0.02177 0.02200 0.02207 0.02228 Eigenvalues --- 0.02292 0.02370 0.02411 0.02471 0.02496 Eigenvalues --- 0.02520 0.03705 0.04153 0.04792 0.05072 Eigenvalues --- 0.05517 0.06198 0.06650 0.07099 0.07385 Eigenvalues --- 0.07574 0.08469 0.09366 0.11274 0.12762 Eigenvalues --- 0.14839 0.15593 0.15830 0.15922 0.15980 Eigenvalues --- 0.15992 0.16003 0.16006 0.16014 0.16080 Eigenvalues --- 0.16187 0.16435 0.18697 0.20864 0.22042 Eigenvalues --- 0.22369 0.23003 0.23213 0.23589 0.23786 Eigenvalues --- 0.23901 0.24004 0.24261 0.24724 0.24988 Eigenvalues --- 0.25144 0.25177 0.25281 0.25810 0.26321 Eigenvalues --- 0.27393 0.28246 0.31731 0.33126 0.34348 Eigenvalues --- 0.34463 0.34749 0.34978 0.35226 0.35321 Eigenvalues --- 0.35358 0.35397 0.35446 0.35536 0.35662 Eigenvalues --- 0.35832 0.35944 0.36204 0.36656 0.38985 Eigenvalues --- 0.39630 0.40758 0.41158 0.41753 0.42371 Eigenvalues --- 0.43110 0.43580 0.44791 0.45558 0.45652 Eigenvalues --- 0.46514 0.46664 0.46709 0.47119 0.48495 Eigenvalues --- 0.49019 0.50430 0.51456 0.51898 0.52187 Eigenvalues --- 0.53692 0.53758 0.54263 0.55585 0.57100 Eigenvalues --- 0.59846 0.66017 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.87480746D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57575 0.42425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 -0.00000 -0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 -0.00000 0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 0.00000 0.00000 0.00000 0.00000 2.54919 R4 2.59919 0.00000 -0.00000 0.00000 0.00000 2.59919 R5 1.82754 -0.00000 0.00000 -0.00000 -0.00000 1.82754 R6 2.66082 -0.00000 -0.00000 0.00000 0.00000 2.66082 R7 2.56882 0.00000 -0.00000 0.00000 0.00000 2.56882 R8 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R9 2.55577 -0.00000 -0.00000 -0.00000 -0.00000 2.55577 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.54519 -0.00000 -0.00000 -0.00000 -0.00000 2.54519 R12 2.72483 -0.00000 0.00000 -0.00000 -0.00000 2.72483 R13 2.53791 -0.00000 0.00000 0.00000 0.00000 2.53791 R14 2.52648 0.00000 -0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 0.00000 -0.00000 0.00000 0.00000 2.19738 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.93017 0.00000 -0.00000 0.00000 0.00000 2.93017 R19 2.05559 -0.00000 0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95466 0.00000 0.00000 -0.00000 -0.00000 2.95466 R22 2.79534 -0.00000 0.00000 -0.00000 -0.00000 2.79534 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R26 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 0.00000 -0.00000 0.00000 -0.00000 2.63840 R28 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R29 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R30 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R31 2.60946 -0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 -0.00000 0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 -0.00000 -0.00000 -0.00000 -0.00000 2.65876 R34 2.04426 -0.00000 0.00000 -0.00000 -0.00000 2.04426 R35 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R36 2.64892 -0.00000 0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 -0.00000 0.00000 -0.00000 2.65047 R38 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R39 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 -0.00000 -0.00000 0.00000 0.00000 2.64869 R41 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R42 2.65038 0.00000 -0.00000 0.00000 0.00000 2.65038 R43 2.70210 -0.00000 0.00000 -0.00000 0.00000 2.70210 R44 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R45 2.04943 -0.00000 0.00000 -0.00000 0.00000 2.04943 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 0.00000 -0.00000 0.00000 0.00000 1.55398 A2 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A3 1.78768 -0.00000 -0.00000 -0.00000 -0.00000 1.78768 A4 1.78570 0.00000 -0.00000 0.00000 0.00000 1.78570 A5 1.91557 -0.00000 0.00000 0.00000 0.00000 1.91557 A6 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11332 A7 2.25380 0.00000 -0.00000 0.00000 -0.00000 2.25380 A8 1.95781 0.00000 -0.00000 0.00000 -0.00000 1.95781 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15144 A11 2.12132 0.00000 -0.00000 0.00000 0.00000 2.12132 A12 1.92542 -0.00000 -0.00000 0.00000 -0.00000 1.92542 A13 2.21619 0.00000 -0.00000 0.00000 0.00000 2.21619 A14 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 0.00000 -0.00000 0.00000 0.00000 1.95749 A16 1.87879 -0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A18 1.92160 -0.00000 -0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A20 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A21 1.83569 0.00000 0.00000 -0.00000 0.00000 1.83569 A22 1.95616 -0.00000 0.00000 -0.00000 -0.00000 1.95616 A23 1.95673 -0.00000 0.00000 -0.00000 -0.00000 1.95673 A24 1.93394 -0.00000 0.00000 -0.00000 -0.00000 1.93394 A25 1.93083 0.00000 -0.00000 -0.00000 -0.00000 1.93083 A26 1.85235 0.00000 -0.00000 0.00000 0.00000 1.85235 A27 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A28 2.13061 -0.00000 0.00000 -0.00000 0.00000 2.13061 A29 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 A30 2.07323 0.00000 -0.00000 0.00000 -0.00000 2.07323 A31 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A32 2.07131 0.00000 -0.00000 0.00000 0.00000 2.07131 A33 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 A34 2.08970 0.00000 -0.00000 0.00000 0.00000 2.08970 A35 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.07937 0.00000 -0.00000 0.00000 0.00000 2.07937 A37 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A38 2.14177 0.00000 -0.00000 0.00000 -0.00000 2.14177 A39 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A40 2.04529 -0.00000 0.00000 -0.00000 -0.00000 2.04529 A41 2.08450 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0.00000 0.00000 2.10972 A60 2.06865 -0.00000 0.00000 -0.00000 0.00000 2.06865 A61 2.08927 0.00000 -0.00000 0.00000 -0.00000 2.08927 A62 2.09880 -0.00000 0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 -0.00000 -0.00000 0.00000 0.00000 2.09511 A64 2.09730 -0.00000 0.00000 0.00000 0.00000 2.09730 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09350 A67 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A68 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10604 0.00000 -0.00000 0.00000 -0.00000 2.10604 A71 2.07977 -0.00000 0.00000 -0.00000 -0.00000 2.07977 A72 2.09738 0.00000 0.00000 -0.00000 0.00000 2.09738 A73 3.14198 -0.00000 0.00000 0.00000 0.00000 3.14198 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00687 -0.00000 -0.00000 0.00000 0.00000 -0.00687 D2 3.08036 -0.00000 -0.00000 0.00000 -0.00000 3.08036 D3 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D4 3.13677 -0.00000 -0.00000 -0.00000 -0.00000 3.13677 D5 -2.88456 0.00000 -0.00000 0.00000 0.00000 -2.88456 D6 -0.78180 -0.00000 -0.00000 0.00000 0.00000 -0.78180 D7 1.29933 0.00000 -0.00000 0.00000 0.00000 1.29933 D8 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D9 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D10 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D11 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D12 -0.00379 0.00000 -0.00000 0.00000 0.00000 -0.00379 D13 -3.11446 0.00000 -0.00000 0.00000 0.00000 -3.11445 D14 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D15 -3.13303 -0.00000 0.00000 -0.00000 -0.00000 -3.13303 D16 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D17 -3.13801 -0.00000 0.00000 -0.00000 -0.00000 -3.13801 D18 3.11288 -0.00000 0.00000 -0.00000 -0.00000 3.11288 D19 -0.03057 0.00000 -0.00000 0.00000 0.00000 -0.03057 D20 1.78131 0.00000 -0.00000 0.00000 0.00000 1.78131 D21 -0.33506 0.00000 -0.00000 0.00000 0.00000 -0.33506 D22 -2.41226 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-0.00000 -0.00416 D95 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D98 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D99 0.00128 -0.00000 0.00000 -0.00000 0.00000 0.00128 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 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 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.788736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189620 5.354942 7.721904 2 9 0 -0.343015 7.430833 1.432018 3 9 0 2.933167 10.160936 4.812352 4 8 0 2.702815 5.928981 5.037029 5 1 0 1.756591 5.737623 4.979515 6 7 0 5.193961 6.071022 1.653755 7 7 0 4.919588 8.138417 2.532163 8 7 0 4.745615 7.190812 3.481329 9 7 0 1.869561 7.727543 8.747032 10 7 0 -0.082219 9.143619 15.958663 11 6 0 5.186216 7.416299 1.458729 12 6 0 4.908666 5.968536 2.939588 13 6 0 4.396790 7.547441 4.834199 14 6 0 2.891360 7.321319 5.128897 15 6 0 2.002005 8.103465 4.108135 16 6 0 1.188004 7.402472 3.212423 17 6 0 0.435629 8.118415 2.292643 18 6 0 0.421503 9.514420 2.275408 19 6 0 1.254653 10.208510 3.138689 20 6 0 2.034348 9.495973 4.011252 21 6 0 2.537991 7.843997 6.466827 22 6 0 2.189414 7.122550 7.591462 23 6 0 1.766554 5.502940 9.343714 24 6 0 1.638290 6.850059 9.728862 25 6 0 1.271952 7.319318 11.074234 26 6 0 1.091437 6.426543 12.139723 27 6 0 0.743138 6.891326 13.398388 28 6 0 0.570838 8.266452 13.607886 29 6 0 0.751168 9.168683 12.549337 30 6 0 1.098889 8.693436 11.295685 31 6 0 0.210815 8.749996 14.904479 32 1 0 5.388924 7.878408 0.501783 33 1 0 4.812384 5.058277 3.513275 34 1 0 1.161678 6.319881 3.175552 35 1 0 -0.284909 10.012358 1.610729 36 1 0 2.547350 8.921902 6.592233 37 1 0 1.621435 4.619825 9.951400 38 1 0 1.225061 5.359454 12.000420 39 1 0 0.605560 6.195800 14.218804 40 1 0 0.617721 10.232214 12.714434 41 1 0 1.239556 9.383205 10.471258 42 1 0 4.652008 8.595402 4.975217 43 1 0 4.972888 6.932393 5.529578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091278 0.000000 3 F 5.667092 5.441827 0.000000 4 O 2.793106 4.952650 4.244170 0.000000 5 H 2.802616 4.456460 4.580171 0.967091 0.000000 6 N 6.808911 5.705817 5.640507 4.203871 4.794512 7 N 6.491061 5.422728 3.638092 4.008746 4.664536 8 N 5.280720 5.491032 3.725349 2.861023 3.645625 9 N 2.604335 7.648069 4.747037 4.206336 4.262245 10 N 9.346632 14.629596 11.591710 11.720597 11.641466 11 C 7.242661 5.529314 4.884265 4.602567 5.193863 12 C 5.535364 5.656079 4.998606 3.044109 3.761675 13 C 4.244701 5.835596 2.995500 2.351617 3.204248 14 C 3.329078 4.913256 2.857512 1.408046 1.953998 15 C 4.544106 3.621209 2.365622 2.466243 2.533128 16 C 5.052824 2.348332 3.635175 2.791955 2.493516 17 C 6.339570 1.348974 4.093718 4.179163 3.825230 18 C 7.077557 2.374264 3.628020 5.068166 4.833099 19 C 6.740708 3.630531 2.370827 4.900533 4.861009 20 C 5.562480 4.070516 1.375432 3.771272 3.890999 21 C 2.809266 5.815514 2.874310 2.395574 2.694345 22 C 1.772414 6.666857 4.184305 2.865888 2.987913 23 C 1.682604 8.412014 6.602360 4.427825 4.370516 24 C 2.562659 8.549882 6.067180 4.898459 4.879325 25 C 3.992369 9.777161 7.074291 6.358322 6.315239 26 C 4.676693 10.849940 8.427812 7.300162 7.223961 27 C 6.056010 12.027668 9.444924 8.641688 8.557777 28 C 6.763293 12.238674 9.302208 9.136120 9.069166 29 C 6.318060 11.305403 8.099792 8.410670 8.371694 30 C 5.010704 10.048143 6.895777 7.027486 7.004528 31 C 8.187274 13.548215 10.547653 10.561002 10.486598 32 H 8.290571 5.824155 5.460923 5.619955 6.150356 33 H 4.967842 6.044733 5.590723 2.744128 3.456768 34 H 4.759946 2.556996 4.535526 2.448060 1.986762 35 H 8.072254 2.588355 4.541859 6.110646 5.812899 36 H 3.758634 6.099616 2.202734 3.376448 3.655925 37 H 2.415344 9.183719 7.670356 5.199454 5.097782 38 H 4.385897 10.883041 8.811366 7.141214 7.051145 39 H 6.739881 12.881265 10.470023 9.422030 9.321977 40 H 7.154300 11.664633 8.234639 9.044777 9.018168 41 H 4.968750 9.382118 5.957885 6.603305 6.611871 42 H 4.910013 6.233838 2.330630 3.303480 4.068214 43 H 3.878302 6.730324 3.885662 2.530351 3.474855 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006889 6.935133 6.023902 0.000000 10 N 15.553435 14.363127 13.520551 7.604100 0.000000 11 C 1.359362 1.320910 2.082278 8.013515 15.523792 12 C 1.321084 2.207827 1.346859 6.786506 14.299874 13 C 3.595904 2.433504 1.441916 4.661499 12.098058 14 C 4.352221 3.394758 2.483903 3.781533 11.377469 15 C 4.510365 3.316203 2.958584 4.655987 12.077289 16 C 4.499989 3.863818 3.574032 5.585883 12.927169 17 C 5.219360 4.490396 4.566114 6.623298 13.714201 18 C 5.917753 4.710846 5.054834 6.868167 13.697544 19 C 5.902709 4.252635 4.627171 6.163345 12.933405 20 C 5.222187 3.515007 3.597993 5.057876 12.138560 21 C 5.776096 4.608717 3.770074 2.379011 9.932244 22 C 6.737164 5.838008 4.840663 1.343006 8.902533 23 C 8.438324 7.955161 6.789056 2.305537 7.773677 24 C 8.857599 8.013692 6.985932 1.336958 6.857914 25 C 10.280361 9.324331 8.350752 2.437141 5.386975 26 C 11.265550 10.482865 9.428940 3.715970 4.831591 27 C 12.586466 11.707810 10.698484 4.858313 3.508425 28 C 13.003632 11.899565 11.006040 5.060139 2.592693 29 C 12.167483 10.898668 10.104274 4.217252 3.509795 30 C 10.798773 9.576278 8.753322 2.832405 4.831257 31 C 14.407996 13.252199 12.388859 6.458406 1.162803 32 H 2.152137 2.100077 3.124792 8.966203 16.445343 33 H 2.151527 3.234399 2.133819 6.570951 13.983377 34 H 4.317071 4.224087 3.700895 5.789991 13.150236 35 H 6.749370 5.607806 6.063533 7.796726 14.375640 36 H 6.286543 4.767130 4.184108 2.555200 9.731075 37 H 9.149854 8.848920 7.631009 3.342152 7.710665 38 H 11.104592 10.536605 9.398036 4.075262 5.629971 39 H 13.377199 12.608020 11.550908 5.821016 3.491388 40 H 12.672653 11.250276 10.561244 4.856003 3.492846 41 H 10.215490 8.838629 8.121462 2.472060 5.649434 42 H 4.206937 2.499789 2.052641 4.766737 11.972867 43 H 3.976536 3.231382 2.076959 4.540365 11.798706 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518831 0.000000 14 C 4.329609 3.269957 1.550579 0.000000 15 C 4.198899 3.791056 2.563459 1.563540 0.000000 16 C 4.365929 3.996741 3.598261 2.565322 1.398675 17 C 4.874059 5.004855 4.740919 3.835402 2.397868 18 C 5.269873 5.757522 5.120481 4.364892 2.801370 19 C 5.106455 5.600788 4.452983 3.869833 2.435072 20 C 4.557926 4.674717 3.170986 2.590892 1.396249 21 C 5.681291 4.645307 2.491697 1.479230 2.432700 22 C 6.832095 5.510536 3.557462 2.568358 3.623655 23 C 8.805000 7.148600 5.606590 4.726138 5.850594 24 C 9.016845 7.587271 5.661571 4.790819 5.770258 25 C 10.382139 9.012368 6.982456 6.161942 7.048006 26 C 11.481744 9.971133 8.096446 7.293286 8.255156 27 C 12.750372 11.295559 9.334076 8.554778 9.453191 28 C 13.024073 11.743498 9.598565 8.841457 9.608333 29 C 12.072369 10.948654 8.685755 7.940788 8.599603 30 C 10.728608 9.579345 7.344403 6.566958 7.268050 31 C 14.398665 13.151614 10.971739 10.236623 10.963001 32 H 1.081841 3.133872 4.456871 5.287566 4.952539 33 H 3.149790 1.080258 2.848420 3.379634 4.186318 34 H 4.510712 3.770814 3.837181 2.794679 2.181063 35 H 6.057709 6.715027 6.195553 5.450494 3.887273 36 H 5.965175 5.257375 2.898318 2.195805 2.671700 37 H 9.625663 7.860688 6.516078 5.671624 6.813540 38 H 11.447646 9.799928 8.136453 7.337799 8.391745 39 H 13.612183 12.074315 10.211325 9.440237 10.383393 40 H 12.469620 11.495164 9.142618 8.437010 8.973082 41 H 10.033470 9.047010 6.716739 5.959921 6.535166 42 H 3.747179 3.333180 1.087771 2.178713 2.831316 43 H 4.105056 2.764271 1.092577 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807798 2.398977 1.386057 0.000000 20 C 2.395240 2.721614 2.369549 1.370036 0.000000 21 C 3.550853 4.681778 4.983757 4.279530 3.002088 22 C 4.500795 5.669655 6.091550 5.497646 4.298265 23 C 6.444817 7.637387 8.237845 7.804279 6.667172 24 C 6.555295 7.638879 8.008331 7.406534 6.312589 25 C 7.862699 8.857445 9.108298 8.445153 7.429993 26 C 8.981004 10.012866 10.358017 9.764657 8.739709 27 C 10.208479 11.177561 11.432618 10.794757 9.826990 28 C 10.449545 11.317019 11.401964 10.669736 9.785140 29 C 9.512534 10.315154 10.285030 9.481300 8.640172 30 C 8.186187 9.045735 9.082856 8.297969 7.387970 31 C 11.809949 12.629642 12.653939 11.901709 11.069966 32 H 5.022132 5.272562 5.522458 5.429073 5.117232 33 H 4.326880 5.478173 6.377254 6.270778 5.259146 34 H 1.083538 2.131056 3.400471 3.889915 3.398162 35 H 3.398000 2.138037 1.090302 2.177933 3.377591 36 H 3.947101 4.857101 4.848225 3.905559 2.693360 37 H 7.303752 8.503107 9.182470 8.819351 7.696277 38 H 9.022426 10.123043 10.605909 10.101707 9.032858 39 H 11.087638 12.081334 12.397251 11.802208 10.822508 40 H 9.930805 10.635556 10.465515 9.596935 8.848405 41 H 7.524403 8.314790 8.237620 7.378884 6.509692 42 H 4.065692 5.020117 5.102033 4.185328 2.931280 43 H 4.462682 5.698343 6.162110 5.502233 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380867 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526789 2.224066 1.406955 0.000000 25 C 4.806906 3.606960 2.557061 1.471201 0.000000 26 C 6.023573 4.730397 3.021008 2.508120 1.401748 27 C 7.223269 5.988787 4.406288 3.777356 2.421675 28 C 7.419089 6.334482 5.220144 4.265261 2.794283 29 C 6.476454 5.552994 4.974405 3.757404 2.422250 30 C 5.109836 4.168717 3.799373 2.478695 1.402567 31 C 8.799463 7.748784 6.624637 5.695126 4.224172 32 H 6.611411 7.814840 9.846022 10.013178 11.359523 33 H 4.653662 5.269991 6.593089 7.205476 8.649570 34 H 3.879389 4.604430 6.251359 6.591973 7.962425 35 H 6.020984 7.088190 9.183813 8.922047 9.961637 36 H 1.085216 2.089077 4.457532 3.867475 4.927804 37 H 4.835039 3.486479 1.081773 2.241373 2.944513 38 H 6.206237 4.845347 2.715122 2.748206 2.168198 39 H 8.157449 6.876708 5.059097 4.653403 3.405097 40 H 6.958708 6.195569 5.920102 4.625384 3.406353 41 H 4.482249 3.782330 4.074990 2.669638 2.150410 42 H 2.694176 3.883092 6.080538 5.892866 7.088807 43 H 2.763727 3.469186 5.183778 5.362864 6.677564 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430495 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490714 13.743364 13.969053 12.973710 11.643753 33 H 9.493850 10.845934 11.409832 10.725639 9.357902 34 H 8.965080 10.247345 10.628820 9.805715 8.460157 35 H 11.207681 12.237101 12.153694 11.019910 9.871820 36 H 6.254690 7.328176 7.318169 6.226899 4.926733 37 H 2.886846 4.220526 5.269870 5.310249 4.321396 38 H 1.084407 2.129130 3.385645 3.877642 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877865 3.412485 2.159785 1.084511 2.147606 41 H 3.398171 3.876078 3.395991 2.145450 1.084089 42 H 8.289256 9.441025 9.554430 8.538882 7.251385 43 H 7.682159 8.933680 9.296065 8.491227 7.166390 31 32 33 34 35 31 C 0.000000 32 H 15.330040 0.000000 33 H 12.828202 4.165888 0.000000 34 H 12.015712 5.239051 3.877287 0.000000 35 H 13.362751 6.162457 7.358329 4.263294 0.000000 36 H 8.636110 6.801249 5.434883 4.512683 5.833196 37 H 6.601602 10.682115 7.198879 7.000977 10.113375 38 H 4.577994 12.486053 9.219068 8.877202 11.483693 39 H 2.673929 14.624239 11.558532 11.057941 13.203129 40 H 2.675600 13.321172 11.358968 10.324365 11.142503 41 H 4.594857 10.902848 8.937764 7.913112 9.012703 42 H 10.878343 4.590069 3.830698 4.538634 6.140089 43 H 10.670980 5.132908 2.757453 4.521275 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609687 2.214192 0.000000 39 H 8.328671 4.661162 2.450404 0.000000 40 H 6.551469 6.335670 4.962103 4.307658 0.000000 41 H 4.119461 4.806857 4.304546 4.960403 2.477768 42 H 2.674122 7.053509 8.459835 10.371872 8.879759 43 H 3.312192 6.011050 7.641475 9.752885 9.026542 41 42 43 41 H 0.000000 42 H 6.517049 0.000000 43 H 6.660665 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): 0.3149438 0.0583570 0.0551878 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6114667610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2902 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2902 228. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 -0.000000095 -0.000000203 2 9 -0.000001391 0.000001263 0.000000644 3 9 0.000000403 -0.000000099 0.000000008 4 8 -0.000001018 -0.000000075 -0.000000217 5 1 -0.000001108 0.000000287 -0.000000006 6 7 -0.000001759 -0.000000673 -0.000000782 7 7 -0.000000956 -0.000000636 -0.000000747 8 7 -0.000000926 -0.000000679 -0.000000574 9 7 0.000000499 -0.000000027 0.000000050 10 7 0.000002790 0.000000147 0.000000658 11 6 -0.000001394 -0.000000595 -0.000000777 12 6 -0.000001653 -0.000000732 -0.000000903 13 6 -0.000000535 -0.000000655 -0.000000533 14 6 -0.000000549 -0.000000126 -0.000000139 15 6 -0.000000511 0.000000276 0.000000037 16 6 -0.000000965 0.000000610 0.000000213 17 6 -0.000001011 0.000000944 0.000000399 18 6 -0.000000453 0.000000914 0.000000608 19 6 -0.000000031 0.000000462 0.000000394 20 6 -0.000000133 0.000000265 0.000000140 21 6 0.000000016 -0.000000142 -0.000000148 22 6 0.000000018 -0.000000025 0.000000027 23 6 -0.000000080 0.000000016 -0.000000043 24 6 0.000000412 -0.000000040 0.000000144 25 6 0.000000941 0.000000019 0.000000197 26 6 0.000000911 0.000000024 0.000000115 27 6 0.000001362 0.000000034 0.000000316 28 6 0.000001911 0.000000073 0.000000408 29 6 0.000001950 0.000000122 0.000000434 30 6 0.000001474 0.000000023 0.000000332 31 6 0.000002342 0.000000144 0.000000638 32 1 -0.000001487 -0.000000674 -0.000000781 33 1 -0.000001725 -0.000000653 -0.000000818 34 1 -0.000001371 0.000000592 0.000000163 35 1 -0.000000485 0.000001192 0.000000772 36 1 0.000000372 -0.000000091 -0.000000004 37 1 -0.000000271 -0.000000037 -0.000000068 38 1 0.000000488 -0.000000034 0.000000083 39 1 0.000001319 0.000000028 0.000000301 40 1 0.000002360 0.000000132 0.000000578 41 1 0.000001514 0.000000077 0.000000354 42 1 -0.000000144 -0.000000699 -0.000000552 43 1 -0.000000531 -0.000000856 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002790 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000025 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 29 DE= -1.64D-11 DEPred=-1.79D-12 R= 9.15D+00 Trust test= 9.15D+00 RLast= 1.57D-05 DXMaxT set to 7.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00314 0.00449 0.00657 0.01079 Eigenvalues --- 0.01169 0.01464 0.01518 0.01694 0.01786 Eigenvalues --- 0.01807 0.01831 0.01872 0.02010 0.02063 Eigenvalues --- 0.02065 0.02127 0.02132 0.02141 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02225 Eigenvalues --- 0.02292 0.02374 0.02413 0.02476 0.02496 Eigenvalues --- 0.02523 0.03756 0.04160 0.04806 0.05086 Eigenvalues --- 0.05511 0.06303 0.06657 0.07077 0.07382 Eigenvalues --- 0.07582 0.08469 0.09377 0.11184 0.12741 Eigenvalues --- 0.14878 0.15605 0.15838 0.15928 0.15976 Eigenvalues --- 0.15991 0.16004 0.16006 0.16014 0.16087 Eigenvalues --- 0.16191 0.16422 0.18592 0.20959 0.22038 Eigenvalues --- 0.22371 0.23001 0.23210 0.23529 0.23773 Eigenvalues --- 0.23909 0.24018 0.24276 0.24748 0.24984 Eigenvalues --- 0.25151 0.25185 0.25290 0.25810 0.26337 Eigenvalues --- 0.27406 0.28272 0.31730 0.33098 0.34325 Eigenvalues --- 0.34435 0.34723 0.34979 0.35226 0.35322 Eigenvalues --- 0.35359 0.35392 0.35445 0.35538 0.35667 Eigenvalues --- 0.35836 0.35940 0.36182 0.36589 0.39023 Eigenvalues --- 0.39680 0.40600 0.41132 0.41749 0.42372 Eigenvalues --- 0.43054 0.43636 0.44805 0.45544 0.45665 Eigenvalues --- 0.46521 0.46649 0.46734 0.47136 0.48574 Eigenvalues --- 0.49037 0.50393 0.51434 0.51874 0.52188 Eigenvalues --- 0.53642 0.53736 0.54233 0.55541 0.57089 Eigenvalues --- 0.59838 0.65861 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.04837787D-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: 0.41155 0.58845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00000 0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 0.00000 0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 -0.00000 -0.00000 0.00000 -0.00000 2.54919 R4 2.59919 0.00000 -0.00000 0.00000 0.00000 2.59919 R5 1.82754 -0.00000 0.00000 -0.00000 -0.00000 1.82754 R6 2.66082 -0.00000 -0.00000 -0.00000 -0.00000 2.66082 R7 2.56882 0.00000 -0.00000 0.00000 0.00000 2.56882 R8 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R9 2.55577 0.00000 0.00000 -0.00000 0.00000 2.55577 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.54519 0.00000 0.00000 -0.00000 0.00000 2.54519 R12 2.72483 0.00000 0.00000 -0.00000 0.00000 2.72483 R13 2.53791 -0.00000 -0.00000 0.00000 -0.00000 2.53791 R14 2.52648 0.00000 0.00000 -0.00000 0.00000 2.52648 R15 2.19738 -0.00000 -0.00000 0.00000 0.00000 2.19738 R16 2.04438 -0.00000 -0.00000 0.00000 0.00000 2.04438 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.93017 -0.00000 -0.00000 0.00000 -0.00000 2.93017 R19 2.05559 0.00000 0.00000 -0.00000 0.00000 2.05559 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95466 0.00000 0.00000 0.00000 0.00000 2.95466 R22 2.79534 -0.00000 0.00000 -0.00000 -0.00000 2.79534 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R26 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 -0.00000 0.00000 -0.00000 -0.00000 2.63840 R28 2.61927 -0.00000 -0.00000 0.00000 -0.00000 2.61927 R29 2.06037 -0.00000 -0.00000 0.00000 -0.00000 2.06037 R30 2.58899 -0.00000 -0.00000 0.00000 0.00000 2.58899 R31 2.60946 0.00000 0.00000 -0.00000 0.00000 2.60946 R32 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R33 2.65876 -0.00000 0.00000 -0.00000 -0.00000 2.65876 R34 2.04426 0.00000 0.00000 -0.00000 0.00000 2.04426 R35 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R36 2.64892 -0.00000 0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.61955 0.00000 -0.00000 0.00000 0.00000 2.61955 R39 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 0.00000 -0.00000 0.00000 -0.00000 2.64869 R41 2.04908 0.00000 0.00000 -0.00000 0.00000 2.04908 R42 2.65038 0.00000 -0.00000 0.00000 0.00000 2.65038 R43 2.70210 0.00000 -0.00000 0.00000 0.00000 2.70210 R44 2.61740 0.00000 -0.00000 0.00000 0.00000 2.61740 R45 2.04943 0.00000 -0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 -0.00000 -0.00000 0.00000 -0.00000 1.55398 A2 1.90769 -0.00000 -0.00000 0.00000 -0.00000 1.90769 A3 1.78768 0.00000 0.00000 0.00000 0.00000 1.78768 A4 1.78570 0.00000 -0.00000 0.00000 0.00000 1.78570 A5 1.91557 -0.00000 -0.00000 -0.00000 -0.00000 1.91557 A6 2.11332 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95781 -0.00000 0.00000 -0.00000 0.00000 1.95781 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15144 0.00000 -0.00000 0.00000 -0.00000 2.15144 A11 2.12132 0.00000 -0.00000 0.00000 0.00000 2.12132 A12 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A13 2.21619 0.00000 -0.00000 0.00000 0.00000 2.21619 A14 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 -0.00000 -0.00000 0.00000 -0.00000 1.95749 A16 1.87879 -0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A18 1.92160 -0.00000 0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A20 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A21 1.83569 0.00000 -0.00000 0.00000 0.00000 1.83569 A22 1.95616 0.00000 0.00000 0.00000 0.00000 1.95616 A23 1.95673 -0.00000 0.00000 -0.00000 -0.00000 1.95673 A24 1.93394 -0.00000 0.00000 -0.00000 -0.00000 1.93394 A25 1.93083 0.00000 0.00000 -0.00000 0.00000 1.93083 A26 1.85235 0.00000 -0.00000 0.00000 -0.00000 1.85235 A27 2.09256 -0.00000 0.00000 -0.00000 0.00000 2.09256 A28 2.13061 0.00000 -0.00000 -0.00000 -0.00000 2.13061 A29 2.05883 -0.00000 -0.00000 0.00000 -0.00000 2.05883 A30 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A31 2.13729 -0.00000 0.00000 -0.00000 0.00000 2.13729 A32 2.07131 -0.00000 -0.00000 0.00000 -0.00000 2.07131 A33 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 A34 2.08970 0.00000 -0.00000 0.00000 0.00000 2.08970 A35 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.07937 0.00000 -0.00000 0.00000 0.00000 2.07937 A37 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A38 2.14177 0.00000 0.00000 -0.00000 0.00000 2.14177 A39 2.06954 0.00000 0.00000 -0.00000 -0.00000 2.06954 A40 2.04529 0.00000 0.00000 -0.00000 0.00000 2.04529 A41 2.08450 0.00000 0.00000 -0.00000 -0.00000 2.08450 A42 2.15280 -0.00000 -0.00000 0.00000 -0.00000 2.15280 A43 2.22981 -0.00000 0.00000 -0.00000 -0.00000 2.22981 A44 2.04140 0.00000 0.00000 -0.00000 0.00000 2.04140 A45 2.01197 0.00000 -0.00000 0.00000 0.00000 2.01197 A46 1.96704 0.00000 0.00000 -0.00000 0.00000 1.96704 A47 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 A48 2.12414 0.00000 0.00000 -0.00000 0.00000 2.12414 A49 1.95088 0.00000 -0.00000 0.00000 0.00000 1.95088 A50 2.09830 -0.00000 -0.00000 -0.00000 -0.00000 2.09830 A51 2.23399 -0.00000 0.00000 -0.00000 0.00000 2.23399 A52 1.99502 -0.00000 0.00000 -0.00000 -0.00000 1.99502 A53 2.10052 0.00000 -0.00000 0.00000 -0.00000 2.10052 A54 2.18760 0.00000 0.00000 0.00000 0.00000 2.18760 A55 2.12236 -0.00000 0.00000 0.00000 0.00000 2.12236 A56 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A57 2.08068 0.00000 -0.00000 0.00000 -0.00000 2.08068 A58 2.10480 0.00000 0.00000 -0.00000 0.00000 2.10480 A59 2.10972 0.00000 -0.00000 0.00000 0.00000 2.10972 A60 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 A61 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A62 2.09880 0.00000 0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 -0.00000 -0.00000 -0.00000 -0.00000 2.09511 A64 2.09730 -0.00000 -0.00000 -0.00000 -0.00000 2.09730 A65 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09350 A67 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A68 2.09455 -0.00000 -0.00000 0.00000 -0.00000 2.09455 A69 2.10037 0.00000 -0.00000 0.00000 0.00000 2.10037 A70 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A71 2.07977 -0.00000 0.00000 -0.00000 -0.00000 2.07977 A72 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A73 3.14198 0.00000 -0.00000 -0.00000 -0.00000 3.14198 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00687 0.00000 -0.00000 -0.00000 -0.00000 -0.00687 D2 3.08036 0.00000 0.00000 0.00000 0.00000 3.08036 D3 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D4 3.13677 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0.00000 -2.41225 D23 -1.32275 -0.00000 -0.00000 0.00000 0.00000 -1.32275 D24 2.84407 0.00000 -0.00000 0.00000 0.00000 2.84407 D25 0.76687 0.00000 -0.00000 0.00000 0.00000 0.76687 D26 0.01012 -0.00000 -0.00000 0.00000 0.00000 0.01012 D27 -3.07947 -0.00000 -0.00000 -0.00000 -0.00000 -3.07947 D28 -0.00880 0.00000 0.00000 -0.00000 0.00000 -0.00880 D29 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D30 1.14141 0.00000 0.00000 0.00000 0.00000 1.14141 D31 -0.97594 0.00000 0.00000 0.00000 0.00000 -0.97593 D32 -3.02546 0.00000 0.00000 0.00000 0.00000 -3.02545 D33 -3.05021 0.00000 0.00000 0.00000 0.00000 -3.05021 D34 1.11564 0.00000 0.00000 0.00000 0.00000 1.11564 D35 -0.93388 -0.00000 0.00000 0.00000 0.00000 -0.93388 D36 -0.96141 0.00000 0.00000 0.00000 0.00000 -0.96141 D37 -3.07875 0.00000 0.00000 0.00000 0.00000 -3.07875 D38 1.15491 -0.00000 0.00000 0.00000 0.00000 1.15491 D39 -0.04185 -0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12986 -0.00000 0.00000 -0.00000 0.00000 -3.12986 D41 2.00288 0.00000 0.00000 -0.00000 -0.00000 2.00288 D42 -1.08513 0.00000 0.00000 -0.00000 0.00000 -1.08513 D43 -2.18332 0.00000 0.00000 -0.00000 -0.00000 -2.18332 D44 1.01185 0.00000 0.00000 -0.00000 0.00000 1.01185 D45 0.11273 -0.00000 -0.00000 -0.00000 -0.00000 0.11273 D46 -3.02568 -0.00000 -0.00000 -0.00000 -0.00000 -3.02568 D47 -1.93034 -0.00000 -0.00000 0.00000 -0.00000 -1.93034 D48 1.21444 -0.00000 -0.00000 -0.00000 -0.00000 1.21444 D49 2.25384 -0.00000 -0.00000 0.00000 -0.00000 2.25384 D50 -0.88457 -0.00000 -0.00000 0.00000 -0.00000 -0.88457 D51 -3.11165 -0.00000 -0.00000 0.00000 0.00000 -3.11165 D52 -0.02672 0.00000 -0.00000 0.00000 0.00000 -0.02672 D53 -0.02146 -0.00000 -0.00000 0.00000 -0.00000 -0.02146 D54 3.06347 0.00000 -0.00000 0.00000 0.00000 3.06347 D55 0.05210 0.00000 0.00000 -0.00000 0.00000 0.05210 D56 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D57 -3.03690 0.00000 0.00000 -0.00000 0.00000 -3.03690 D58 0.06743 -0.00000 0.00000 -0.00000 -0.00000 0.06743 D59 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D60 -0.05139 0.00000 -0.00000 0.00000 0.00000 -0.05139 D61 0.05176 -0.00000 0.00000 -0.00000 0.00000 0.05176 D62 -3.13849 -0.00000 -0.00000 0.00000 -0.00000 -3.13849 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08193 -0.00000 0.00000 -0.00000 -0.00000 0.08193 D65 0.08130 0.00000 0.00000 -0.00000 0.00000 0.08130 D66 -3.01029 -0.00000 0.00000 -0.00000 0.00000 -3.01029 D67 -0.03586 -0.00000 -0.00000 0.00000 -0.00000 -0.03586 D68 3.05330 -0.00000 -0.00000 0.00000 -0.00000 3.05330 D69 3.06528 -0.00000 -0.00000 0.00000 -0.00000 3.06528 D70 -0.03826 0.00000 -0.00000 0.00000 0.00000 -0.03826 D71 0.07701 -0.00000 0.00000 -0.00000 -0.00000 0.07701 D72 -3.12352 -0.00000 0.00000 -0.00000 0.00000 -3.12352 D73 -3.06772 -0.00000 0.00000 -0.00000 -0.00000 -3.06772 D74 0.01493 -0.00000 0.00000 -0.00000 0.00000 0.01493 D75 0.00346 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D76 3.13511 -0.00000 -0.00000 0.00000 -0.00000 3.13511 D77 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-0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D96 3.14096 0.00000 0.00000 -0.00000 0.00000 3.14096 D97 3.13900 0.00000 0.00000 -0.00000 0.00000 3.13900 D98 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D99 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14066 0.00000 0.00000 -0.00000 0.00000 3.14066 D105 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D106 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.425570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189621 5.354942 7.721904 2 9 0 -0.343015 7.430830 1.432020 3 9 0 2.933167 10.160935 4.812352 4 8 0 2.702817 5.928981 5.037030 5 1 0 1.756593 5.737622 4.979516 6 7 0 5.193960 6.071025 1.653752 7 7 0 4.919587 8.138420 2.532163 8 7 0 4.745615 7.190814 3.481328 9 7 0 1.869562 7.727543 8.747032 10 7 0 -0.082220 9.143620 15.958663 11 6 0 5.186215 7.416303 1.458728 12 6 0 4.908665 5.968538 2.939585 13 6 0 4.396790 7.547441 4.834199 14 6 0 2.891361 7.321318 5.128897 15 6 0 2.002005 8.103464 4.108136 16 6 0 1.188004 7.402470 3.212424 17 6 0 0.435629 8.118412 2.292644 18 6 0 0.421502 9.514418 2.275408 19 6 0 1.254652 10.208508 3.138689 20 6 0 2.034347 9.495972 4.011252 21 6 0 2.537992 7.843996 6.466828 22 6 0 2.189415 7.122549 7.591462 23 6 0 1.766554 5.502940 9.343714 24 6 0 1.638290 6.850059 9.728862 25 6 0 1.271952 7.319318 11.074234 26 6 0 1.091432 6.426543 12.139722 27 6 0 0.743133 6.891326 13.398387 28 6 0 0.570837 8.266453 13.607885 29 6 0 0.751173 9.168683 12.549338 30 6 0 1.098893 8.693437 11.295686 31 6 0 0.210814 8.749997 14.904479 32 1 0 5.388923 7.878413 0.501783 33 1 0 4.812384 5.058279 3.513272 34 1 0 1.161679 6.319879 3.175554 35 1 0 -0.284911 10.012355 1.610730 36 1 0 2.547352 8.921901 6.592233 37 1 0 1.621434 4.619825 9.951400 38 1 0 1.225052 5.359454 12.000418 39 1 0 0.605551 6.195800 14.218802 40 1 0 0.617730 10.232215 12.714436 41 1 0 1.239565 9.383206 10.471260 42 1 0 4.652009 8.595403 4.975217 43 1 0 4.972890 6.932393 5.529576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091276 0.000000 3 F 5.667092 5.441827 0.000000 4 O 2.793106 4.952650 4.244170 0.000000 5 H 2.802615 4.456460 4.580171 0.967091 0.000000 6 N 6.808913 5.705816 5.640505 4.203872 4.794513 7 N 6.491062 5.422728 3.638089 4.008747 4.664537 8 N 5.280722 5.491031 3.725347 2.861024 3.645626 9 N 2.604335 7.648068 4.747037 4.206335 4.262244 10 N 9.346632 14.629594 11.591710 11.720597 11.641465 11 C 7.242663 5.529314 4.884263 4.602569 5.193864 12 C 5.535366 5.656076 4.998604 3.044110 3.761675 13 C 4.244702 5.835596 2.995500 2.351617 3.204248 14 C 3.329078 4.913256 2.857512 1.408046 1.953998 15 C 4.544105 3.621209 2.365622 2.466243 2.533128 16 C 5.052822 2.348332 3.635175 2.791955 2.493516 17 C 6.339568 1.348974 4.093718 4.179163 3.825231 18 C 7.077556 2.374264 3.628020 5.068166 4.833099 19 C 6.740707 3.630531 2.370827 4.900533 4.861009 20 C 5.562479 4.070516 1.375432 3.771272 3.890999 21 C 2.809266 5.815514 2.874310 2.395574 2.694345 22 C 1.772414 6.666856 4.184305 2.865888 2.987913 23 C 1.682604 8.412012 6.602360 4.427824 4.370515 24 C 2.562659 8.549880 6.067181 4.898458 4.879324 25 C 3.992369 9.777160 7.074291 6.358321 6.315238 26 C 4.676693 10.849936 8.427813 7.300162 7.223960 27 C 6.056010 12.027665 9.444924 8.641687 8.557775 28 C 6.763293 12.238672 9.302208 9.136120 9.069165 29 C 6.318060 11.305404 8.099792 8.410670 8.371694 30 C 5.010704 10.048143 6.895776 7.027486 7.004528 31 C 8.187274 13.548213 10.547653 10.561002 10.486597 32 H 8.290573 5.824155 5.460920 5.619957 6.150358 33 H 4.967845 6.044729 5.590721 2.744127 3.456767 34 H 4.759944 2.556996 4.535526 2.448060 1.986763 35 H 8.072252 2.588355 4.541859 6.110646 5.812900 36 H 3.758634 6.099616 2.202734 3.376448 3.655925 37 H 2.415344 9.183717 7.670356 5.199453 5.097781 38 H 4.385897 10.883036 8.811366 7.141213 7.051143 39 H 6.739881 12.881260 10.470024 9.422030 9.321975 40 H 7.154301 11.664635 8.234638 9.044777 9.018169 41 H 4.968750 9.382120 5.957885 6.603305 6.611872 42 H 4.910014 6.233838 2.330629 3.303480 4.068214 43 H 3.878304 6.730324 3.885662 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006890 6.935133 6.023902 0.000000 10 N 15.553436 14.363126 13.520552 7.604100 0.000000 11 C 1.359363 1.320910 2.082278 8.013515 15.523792 12 C 1.321084 2.207827 1.346859 6.786508 14.299876 13 C 3.595904 2.433504 1.441916 4.661500 12.098058 14 C 4.352221 3.394758 2.483903 3.781533 11.377468 15 C 4.510364 3.316202 2.958583 4.655987 12.077288 16 C 4.499987 3.863818 3.574032 5.585882 12.927168 17 C 5.219358 4.490395 4.566113 6.623297 13.714200 18 C 5.917750 4.710845 5.054832 6.868166 13.697543 19 C 5.902706 4.252633 4.627169 6.163344 12.933404 20 C 5.222185 3.515005 3.597992 5.057875 12.138559 21 C 5.776096 4.608717 3.770074 2.379011 9.932244 22 C 6.737165 5.838008 4.840663 1.343006 8.902533 23 C 8.438326 7.955162 6.789057 2.305537 7.773677 24 C 8.857600 8.013692 6.985933 1.336958 6.857914 25 C 10.280363 9.324331 8.350753 2.437141 5.386975 26 C 11.265553 10.482866 9.428942 3.715970 4.831591 27 C 12.586469 11.707811 10.698486 4.858313 3.508425 28 C 13.003633 11.899565 11.006041 5.060139 2.592693 29 C 12.167483 10.898666 10.104274 4.217252 3.509795 30 C 10.798773 9.576277 8.753322 2.832405 4.831257 31 C 14.407998 13.252199 12.388860 6.458406 1.162803 32 H 2.152137 2.100077 3.124792 8.966203 16.445342 33 H 2.151527 3.234399 2.133819 6.570953 13.983380 34 H 4.317071 4.224088 3.700895 5.789990 13.150235 35 H 6.749367 5.607804 6.063532 7.796726 14.375638 36 H 6.286543 4.767128 4.184107 2.555200 9.731074 37 H 9.149857 8.848921 7.631011 3.342152 7.710665 38 H 11.104597 10.536608 9.398039 4.075262 5.629971 39 H 13.377202 12.608022 11.550910 5.821016 3.491388 40 H 12.672652 11.250273 10.561243 4.856003 3.492846 41 H 10.215489 8.838626 8.121460 2.472059 5.649434 42 H 4.206937 2.499789 2.052641 4.766737 11.972867 43 H 3.976536 3.231382 2.076959 4.540367 11.798708 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329609 3.269957 1.550579 0.000000 15 C 4.198898 3.791054 2.563459 1.563540 0.000000 16 C 4.365929 3.996739 3.598261 2.565322 1.398675 17 C 4.874058 5.004853 4.740919 3.835402 2.397868 18 C 5.269871 5.757519 5.120481 4.364892 2.801370 19 C 5.106453 5.600785 4.452983 3.869833 2.435072 20 C 4.557924 4.674715 3.170985 2.590892 1.396249 21 C 5.681291 4.645307 2.491697 1.479230 2.432700 22 C 6.832095 5.510537 3.557463 2.568358 3.623655 23 C 8.805001 7.148602 5.606591 4.726137 5.850593 24 C 9.016846 7.587273 5.661572 4.790819 5.770257 25 C 10.382140 9.012370 6.982456 6.161942 7.048006 26 C 11.481746 9.971136 8.096448 7.293287 8.255154 27 C 12.750374 11.295562 9.334078 8.554778 9.453189 28 C 13.024074 11.743500 9.598566 8.841457 9.608332 29 C 12.072368 10.948654 8.685755 7.940788 8.599603 30 C 10.728607 9.579345 7.344402 6.566958 7.268050 31 C 14.398665 13.151616 10.971740 10.236623 10.963001 32 H 1.081841 3.133872 4.456871 5.287566 4.952539 33 H 3.149790 1.080258 2.848420 3.379633 4.186316 34 H 4.510713 3.770813 3.837181 2.794679 2.181063 35 H 6.057706 6.715024 6.195553 5.450494 3.887273 36 H 5.965174 5.257375 2.898318 2.195805 2.671700 37 H 9.625665 7.860691 6.516079 5.671624 6.813539 38 H 11.447649 9.799933 8.136456 7.337799 8.391744 39 H 13.612185 12.074318 10.211327 9.440238 10.383392 40 H 12.469618 11.495163 9.142617 8.437009 8.973082 41 H 10.033468 9.047009 6.716737 5.959920 6.535166 42 H 3.747178 3.333180 1.087771 2.178713 2.831316 43 H 4.105056 2.764271 1.092577 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807798 2.398977 1.386057 0.000000 20 C 2.395240 2.721615 2.369549 1.370036 0.000000 21 C 3.550853 4.681778 4.983757 4.279530 3.002088 22 C 4.500795 5.669655 6.091550 5.497646 4.298265 23 C 6.444816 7.637385 8.237844 7.804278 6.667171 24 C 6.555294 7.638878 8.008330 7.406533 6.312589 25 C 7.862698 8.857444 9.108296 8.445152 7.429992 26 C 8.981002 10.012863 10.358014 9.764655 8.739708 27 C 10.208477 11.177559 11.432616 10.794755 9.826988 28 C 10.449544 11.317017 11.401963 10.669735 9.785139 29 C 9.512534 10.315154 10.285030 9.481300 8.640172 30 C 8.186187 9.045735 9.082856 8.297969 7.387970 31 C 11.809948 12.629640 12.653938 11.901708 11.069965 32 H 5.022133 5.272562 5.522457 5.429071 5.117231 33 H 4.326877 5.478169 6.377250 6.270775 5.259143 34 H 1.083538 2.131056 3.400471 3.889915 3.398162 35 H 3.398000 2.138037 1.090302 2.177933 3.377591 36 H 3.947101 4.857101 4.848225 3.905559 2.693361 37 H 7.303750 8.503105 9.182468 8.819350 7.696276 38 H 9.022423 10.123039 10.605905 10.101705 9.032857 39 H 11.087635 12.081330 12.397247 11.802205 10.822507 40 H 9.930806 10.635557 10.465516 9.596935 8.848405 41 H 7.524405 8.314792 8.237622 7.378885 6.509692 42 H 4.065692 5.020117 5.102033 4.185328 2.931280 43 H 4.462682 5.698343 6.162110 5.502233 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380867 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526789 2.224066 1.406955 0.000000 25 C 4.806906 3.606960 2.557061 1.471201 0.000000 26 C 6.023573 4.730397 3.021008 2.508120 1.401748 27 C 7.223269 5.988787 4.406288 3.777356 2.421675 28 C 7.419089 6.334482 5.220144 4.265261 2.794283 29 C 6.476454 5.552994 4.974405 3.757404 2.422250 30 C 5.109836 4.168716 3.799373 2.478694 1.402567 31 C 8.799463 7.748784 6.624637 5.695126 4.224172 32 H 6.611411 7.814841 9.846024 10.013179 11.359523 33 H 4.653662 5.269992 6.593092 7.205478 8.649573 34 H 3.879389 4.604429 6.251357 6.591972 7.962424 35 H 6.020984 7.088189 9.183811 8.922045 9.961636 36 H 1.085216 2.089077 4.457532 3.867475 4.927804 37 H 4.835039 3.486479 1.081773 2.241373 2.944513 38 H 6.206238 4.845348 2.715122 2.748206 2.168198 39 H 8.157449 6.876708 5.059097 4.653403 3.405097 40 H 6.958707 6.195569 5.920102 4.625384 3.406353 41 H 4.482249 3.782330 4.074990 2.669638 2.150410 42 H 2.694175 3.883092 6.080538 5.892866 7.088807 43 H 2.763728 3.469188 5.183780 5.362867 6.677566 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430495 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490716 13.743365 13.969053 12.973709 11.643752 33 H 9.493854 10.845938 11.409835 10.725640 9.357903 34 H 8.965078 10.247343 10.628819 9.805715 8.460157 35 H 11.207678 12.237097 12.153692 11.019910 9.871820 36 H 6.254690 7.328176 7.318169 6.226898 4.926733 37 H 2.886847 4.220527 5.269870 5.310250 4.321396 38 H 1.084407 2.129130 3.385645 3.877642 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877865 3.412485 2.159785 1.084511 2.147606 41 H 3.398171 3.876078 3.395991 2.145450 1.084089 42 H 8.289257 9.441026 9.554430 8.538881 7.251384 43 H 7.682163 8.933684 9.296067 8.491228 7.166390 31 32 33 34 35 31 C 0.000000 32 H 15.330040 0.000000 33 H 12.828205 4.165888 0.000000 34 H 12.015711 5.239053 3.877284 0.000000 35 H 13.362749 6.162456 7.358325 4.263294 0.000000 36 H 8.636110 6.801248 5.434883 4.512683 5.833196 37 H 6.601603 10.682117 7.198882 7.000975 10.113373 38 H 4.577994 12.486056 9.219073 8.877199 11.483689 39 H 2.673929 14.624241 11.558537 11.057938 13.203124 40 H 2.675600 13.321170 11.358969 10.324366 11.142504 41 H 4.594857 10.902846 8.937764 7.913113 9.012705 42 H 10.878343 4.590068 3.830698 4.538634 6.140090 43 H 10.670982 5.132908 2.757454 4.521275 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609688 2.214192 0.000000 39 H 8.328671 4.661162 2.450404 0.000000 40 H 6.551468 6.335670 4.962103 4.307658 0.000000 41 H 4.119461 4.806857 4.304546 4.960403 2.477768 42 H 2.674121 7.053510 8.459837 10.371874 8.879757 43 H 3.312192 6.011052 7.641480 9.752890 9.026542 41 42 43 41 H 0.000000 42 H 6.517046 0.000000 43 H 6.660663 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): 0.3149439 0.0583569 0.0551878 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6115409096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2339 1564. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2991 856. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000570 -0.000000097 -0.000000141 2 9 -0.000001390 0.000001256 0.000000634 3 9 0.000000405 -0.000000075 0.000000039 4 8 -0.000001024 -0.000000075 -0.000000257 5 1 -0.000001126 0.000000278 -0.000000032 6 7 -0.000001829 -0.000000655 -0.000000844 7 7 -0.000000852 -0.000000646 -0.000000673 8 7 -0.000001033 -0.000000650 -0.000000616 9 7 0.000000507 -0.000000083 0.000000065 10 7 0.000002790 0.000000134 0.000000625 11 6 -0.000001418 -0.000000662 -0.000000770 12 6 -0.000001516 -0.000000696 -0.000000857 13 6 -0.000000545 -0.000000640 -0.000000568 14 6 -0.000000550 -0.000000108 -0.000000116 15 6 -0.000000492 0.000000201 0.000000059 16 6 -0.000000979 0.000000605 0.000000210 17 6 -0.000001001 0.000000926 0.000000428 18 6 -0.000000497 0.000000831 0.000000565 19 6 -0.000000049 0.000000667 0.000000386 20 6 -0.000000087 0.000000191 0.000000144 21 6 -0.000000016 -0.000000148 -0.000000090 22 6 0.000000003 0.000000010 0.000000021 23 6 -0.000000100 0.000000005 -0.000000060 24 6 0.000000435 0.000000005 0.000000085 25 6 0.000000942 0.000000016 0.000000206 26 6 0.000000917 0.000000033 0.000000110 27 6 0.000001384 -0.000000049 0.000000290 28 6 0.000001918 0.000000045 0.000000365 29 6 0.000001956 0.000000166 0.000000362 30 6 0.000001476 0.000000007 0.000000311 31 6 0.000002317 0.000000203 0.000000787 32 1 -0.000001492 -0.000000673 -0.000000776 33 1 -0.000001722 -0.000000673 -0.000000813 34 1 -0.000001366 0.000000594 0.000000173 35 1 -0.000000480 0.000001205 0.000000768 36 1 0.000000374 -0.000000101 -0.000000008 37 1 -0.000000264 -0.000000017 -0.000000079 38 1 0.000000494 -0.000000023 0.000000090 39 1 0.000001326 0.000000032 0.000000316 40 1 0.000002343 0.000000148 0.000000587 41 1 0.000001498 0.000000072 0.000000364 42 1 -0.000000140 -0.000000699 -0.000000556 43 1 -0.000000547 -0.000000857 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002790 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000022 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= 4.55D-13 DEPred=-1.43D-12 R=-3.19D-01 Trust test=-3.19D-01 RLast= 9.24D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00317 0.00452 0.00612 0.01067 Eigenvalues --- 0.01166 0.01458 0.01517 0.01699 0.01786 Eigenvalues --- 0.01802 0.01824 0.01876 0.02014 0.02063 Eigenvalues --- 0.02065 0.02127 0.02132 0.02137 0.02168 Eigenvalues --- 0.02170 0.02179 0.02201 0.02207 0.02230 Eigenvalues --- 0.02293 0.02375 0.02414 0.02475 0.02497 Eigenvalues --- 0.02527 0.03775 0.04176 0.04802 0.05101 Eigenvalues --- 0.05508 0.06219 0.06656 0.07113 0.07391 Eigenvalues --- 0.07578 0.08469 0.09373 0.11281 0.12746 Eigenvalues --- 0.14843 0.15602 0.15828 0.15926 0.15970 Eigenvalues --- 0.15992 0.16005 0.16006 0.16015 0.16087 Eigenvalues --- 0.16199 0.16381 0.18572 0.20910 0.22037 Eigenvalues --- 0.22376 0.23002 0.23225 0.23516 0.23773 Eigenvalues --- 0.23907 0.24026 0.24272 0.24726 0.24988 Eigenvalues --- 0.25154 0.25205 0.25286 0.25808 0.26342 Eigenvalues --- 0.27399 0.28268 0.31721 0.33056 0.34297 Eigenvalues --- 0.34442 0.34702 0.34979 0.35227 0.35323 Eigenvalues --- 0.35358 0.35387 0.35444 0.35539 0.35679 Eigenvalues --- 0.35835 0.35940 0.36241 0.36598 0.39054 Eigenvalues --- 0.39687 0.40795 0.41137 0.41748 0.42371 Eigenvalues --- 0.42994 0.43515 0.44778 0.45538 0.45644 Eigenvalues --- 0.46529 0.46664 0.46717 0.47162 0.48521 Eigenvalues --- 0.49039 0.50469 0.51481 0.51985 0.52185 Eigenvalues --- 0.53560 0.53877 0.54240 0.55494 0.57097 Eigenvalues --- 0.59810 0.65695 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.01582135D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.87992669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00000 0.00000 0.00000 0.00000 3.34938 R2 3.17966 -0.00000 0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 -0.00000 0.00000 -0.00000 -0.00000 2.54919 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.82754 0.00000 0.00000 0.00000 0.00000 1.82754 R6 2.66082 0.00000 0.00000 0.00000 0.00000 2.66082 R7 2.56882 -0.00000 0.00000 -0.00000 -0.00000 2.56882 R8 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 0.00000 0.00000 0.00000 0.00000 2.55577 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.54519 0.00000 0.00000 0.00000 0.00000 2.54519 R12 2.72483 0.00000 0.00000 0.00000 0.00000 2.72483 R13 2.53791 -0.00000 0.00000 -0.00000 -0.00000 2.53791 R14 2.52648 -0.00000 0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 -0.00000 0.00000 -0.00000 -0.00000 2.19738 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.93017 0.00000 0.00000 0.00000 0.00000 2.93017 R19 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95466 0.00000 0.00000 -0.00000 -0.00000 2.95466 R22 2.79534 -0.00000 0.00000 0.00000 0.00000 2.79534 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 0.00000 0.00000 0.00000 0.00000 2.63853 R25 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R26 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 -0.00000 0.00000 -0.00000 -0.00000 2.63840 R28 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R29 2.06037 0.00000 0.00000 -0.00000 -0.00000 2.06037 R30 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R31 2.60946 -0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R33 2.65876 -0.00000 0.00000 0.00000 0.00000 2.65876 R34 2.04426 -0.00000 0.00000 -0.00000 -0.00000 2.04425 R35 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R36 2.64892 -0.00000 0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 0.00000 -0.00000 -0.00000 2.65047 R38 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R39 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 0.00000 0.00000 0.00000 0.00000 2.64869 R41 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R42 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R43 2.70210 0.00000 0.00000 0.00000 0.00000 2.70210 R44 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R45 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 -0.00000 0.00000 -0.00000 -0.00000 1.55398 A2 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A3 1.78768 0.00000 0.00000 0.00000 0.00000 1.78768 A4 1.78570 0.00000 0.00000 0.00000 0.00000 1.78570 A5 1.91557 -0.00000 0.00000 -0.00000 -0.00000 1.91557 A6 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A12 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A13 2.21619 0.00000 0.00000 0.00000 0.00000 2.21619 A14 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 0.00000 0.00000 0.00000 0.00000 1.95749 A16 1.87879 -0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A18 1.92160 0.00000 0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A20 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A21 1.83569 0.00000 0.00000 -0.00000 -0.00000 1.83569 A22 1.95616 -0.00000 0.00000 -0.00000 -0.00000 1.95616 A23 1.95673 -0.00000 0.00000 -0.00000 -0.00000 1.95673 A24 1.93394 -0.00000 0.00000 -0.00000 -0.00000 1.93394 A25 1.93083 0.00000 0.00000 -0.00000 -0.00000 1.93083 A26 1.85235 0.00000 0.00000 0.00000 0.00000 1.85235 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A29 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 A30 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A31 2.13729 -0.00000 0.00000 -0.00000 -0.00000 2.13729 A32 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A33 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 A34 2.08970 -0.00000 0.00000 0.00000 0.00000 2.08970 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A37 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A38 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A39 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A40 2.04529 0.00000 0.00000 -0.00000 -0.00000 2.04529 A41 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A42 2.15280 0.00000 0.00000 0.00000 0.00000 2.15280 A43 2.22981 0.00000 0.00000 -0.00000 -0.00000 2.22981 A44 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 A45 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A46 1.96704 0.00000 0.00000 -0.00000 -0.00000 1.96704 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A49 1.95088 0.00000 0.00000 0.00000 0.00000 1.95088 A50 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A51 2.23399 -0.00000 0.00000 0.00000 0.00000 2.23399 A52 1.99502 -0.00000 0.00000 -0.00000 -0.00000 1.99502 A53 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A54 2.18760 -0.00000 0.00000 -0.00000 -0.00000 2.18760 A55 2.12236 -0.00000 0.00000 -0.00000 -0.00000 2.12236 A56 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A57 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A58 2.10480 0.00000 0.00000 0.00000 0.00000 2.10480 A59 2.10972 0.00000 0.00000 0.00000 0.00000 2.10972 A60 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08927 -0.00000 0.00000 -0.00000 -0.00000 2.08927 A62 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A63 2.09511 -0.00000 0.00000 -0.00000 -0.00000 2.09511 A64 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A67 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A71 2.07977 -0.00000 0.00000 0.00000 0.00000 2.07977 A72 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A73 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00687 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D2 3.08036 -0.00000 0.00000 -0.00000 -0.00000 3.08036 D3 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D4 3.13677 0.00000 0.00000 0.00000 0.00000 3.13677 D5 -2.88456 0.00000 0.00000 -0.00000 -0.00000 -2.88456 D6 -0.78180 -0.00000 0.00000 -0.00000 -0.00000 -0.78180 D7 1.29933 0.00000 0.00000 -0.00000 -0.00000 1.29933 D8 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D9 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D10 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D11 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11446 0.00000 0.00000 0.00000 0.00000 -3.11446 D14 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D15 -3.13303 -0.00000 0.00000 -0.00000 -0.00000 -3.13303 D16 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D17 -3.13801 -0.00000 0.00000 -0.00000 -0.00000 -3.13801 D18 3.11288 0.00000 0.00000 -0.00000 -0.00000 3.11288 D19 -0.03057 0.00000 0.00000 0.00000 0.00000 -0.03057 D20 1.78131 0.00000 0.00000 0.00000 0.00000 1.78131 D21 -0.33506 0.00000 0.00000 0.00000 0.00000 -0.33506 D22 -2.41225 0.00000 0.00000 0.00000 0.00000 -2.41225 D23 -1.32275 0.00000 0.00000 0.00000 0.00000 -1.32275 D24 2.84407 0.00000 0.00000 0.00000 0.00000 2.84407 D25 0.76687 0.00000 0.00000 0.00000 0.00000 0.76687 D26 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D27 -3.07947 0.00000 0.00000 0.00000 0.00000 -3.07947 D28 -0.00880 -0.00000 0.00000 -0.00000 -0.00000 -0.00880 D29 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D30 1.14141 -0.00000 0.00000 -0.00000 -0.00000 1.14141 D31 -0.97593 0.00000 0.00000 -0.00000 -0.00000 -0.97593 D32 -3.02545 -0.00000 0.00000 -0.00000 -0.00000 -3.02545 D33 -3.05021 -0.00000 0.00000 -0.00000 -0.00000 -3.05021 D34 1.11564 0.00000 0.00000 -0.00000 -0.00000 1.11564 D35 -0.93388 -0.00000 0.00000 -0.00000 -0.00000 -0.93388 D36 -0.96141 -0.00000 0.00000 -0.00000 -0.00000 -0.96141 D37 -3.07875 0.00000 0.00000 -0.00000 -0.00000 -3.07875 D38 1.15491 -0.00000 0.00000 -0.00000 -0.00000 1.15491 D39 -0.04185 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12986 0.00000 0.00000 -0.00000 -0.00000 -3.12986 D41 2.00288 -0.00000 0.00000 -0.00000 -0.00000 2.00288 D42 -1.08513 -0.00000 0.00000 -0.00000 -0.00000 -1.08513 D43 -2.18332 -0.00000 0.00000 -0.00000 -0.00000 -2.18332 D44 1.01185 -0.00000 0.00000 -0.00000 -0.00000 1.01185 D45 0.11273 0.00000 0.00000 0.00000 0.00000 0.11273 D46 -3.02568 0.00000 0.00000 0.00000 0.00000 -3.02568 D47 -1.93034 -0.00000 0.00000 0.00000 0.00000 -1.93034 D48 1.21444 -0.00000 0.00000 0.00000 0.00000 1.21444 D49 2.25384 0.00000 0.00000 0.00000 0.00000 2.25384 D50 -0.88457 0.00000 0.00000 0.00000 0.00000 -0.88457 D51 -3.11165 0.00000 0.00000 0.00000 0.00000 -3.11165 D52 -0.02672 0.00000 0.00000 0.00000 0.00000 -0.02672 D53 -0.02146 0.00000 0.00000 0.00000 0.00000 -0.02146 D54 3.06347 0.00000 0.00000 0.00000 0.00000 3.06347 D55 0.05210 -0.00000 0.00000 -0.00000 -0.00000 0.05210 D56 -3.12675 -0.00000 0.00000 -0.00000 -0.00000 -3.12675 D57 -3.03690 -0.00000 0.00000 -0.00000 -0.00000 -3.03690 D58 0.06743 -0.00000 0.00000 -0.00000 -0.00000 0.06743 D59 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D60 -0.05139 -0.00000 0.00000 0.00000 0.00000 -0.05138 D61 0.05176 -0.00000 0.00000 -0.00000 -0.00000 0.05176 D62 -3.13849 -0.00000 0.00000 0.00000 0.00000 -3.13849 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08193 -0.00000 0.00000 -0.00000 -0.00000 0.08193 D65 0.08130 -0.00000 0.00000 -0.00000 -0.00000 0.08130 D66 -3.01029 -0.00000 0.00000 -0.00000 -0.00000 -3.01029 D67 -0.03586 0.00000 0.00000 0.00000 0.00000 -0.03586 D68 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D69 3.06528 0.00000 0.00000 0.00000 0.00000 3.06528 D70 -0.03826 0.00000 0.00000 0.00000 0.00000 -0.03826 D71 0.07701 -0.00000 0.00000 -0.00000 -0.00000 0.07701 D72 -3.12352 -0.00000 0.00000 -0.00000 -0.00000 -3.12352 D73 -3.06772 -0.00000 0.00000 -0.00000 -0.00000 -3.06772 D74 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01493 D75 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D76 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D77 -3.13077 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D78 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D79 -3.08307 0.00000 0.00000 -0.00000 -0.00000 -3.08307 D80 0.05879 -0.00000 0.00000 -0.00000 -0.00000 0.05879 D81 0.06903 -0.00000 0.00000 -0.00000 -0.00000 0.06903 D82 -3.07229 -0.00000 0.00000 -0.00000 -0.00000 -3.07230 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D85 0.00244 0.00000 0.00000 -0.00000 -0.00000 0.00244 D86 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D89 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D90 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13590 -0.00000 0.00000 0.00000 0.00000 3.13590 D94 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D98 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D99 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.036272D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189621 5.354942 7.721904 2 9 0 -0.343011 7.430829 1.432014 3 9 0 2.933163 10.160936 4.812352 4 8 0 2.702814 5.928982 5.037030 5 1 0 1.756590 5.737623 4.979515 6 7 0 5.193961 6.071024 1.653755 7 7 0 4.919588 8.138419 2.532164 8 7 0 4.745614 7.190814 3.481330 9 7 0 1.869560 7.727544 8.747032 10 7 0 -0.082215 9.143619 15.958665 11 6 0 5.186217 7.416302 1.458730 12 6 0 4.908665 5.968538 2.939588 13 6 0 4.396788 7.547442 4.834200 14 6 0 2.891358 7.321319 5.128897 15 6 0 2.002004 8.103464 4.108135 16 6 0 1.188005 7.402470 3.212421 17 6 0 0.435631 8.118412 2.292639 18 6 0 0.421504 9.514417 2.275403 19 6 0 1.254652 10.208508 3.138686 20 6 0 2.034345 9.495972 4.011251 21 6 0 2.537988 7.843997 6.466827 22 6 0 2.189413 7.122550 7.591462 23 6 0 1.766555 5.502940 9.343715 24 6 0 1.638289 6.850059 9.728862 25 6 0 1.271952 7.319318 11.074235 26 6 0 1.091432 6.426542 12.139722 27 6 0 0.743134 6.891325 13.398387 28 6 0 0.570840 8.266452 13.607887 29 6 0 0.751175 9.168683 12.549340 30 6 0 1.098895 8.693437 11.295687 31 6 0 0.210817 8.749996 14.904481 32 1 0 5.388926 7.878411 0.501785 33 1 0 4.812382 5.058279 3.513275 34 1 0 1.161680 6.319879 3.175551 35 1 0 -0.284908 10.012354 1.610723 36 1 0 2.547347 8.921902 6.592232 37 1 0 1.621437 4.619825 9.951401 38 1 0 1.225051 5.359453 12.000418 39 1 0 0.605551 6.195799 14.218802 40 1 0 0.617733 10.232215 12.714438 41 1 0 1.239567 9.383206 10.471261 42 1 0 4.652005 8.595404 4.975217 43 1 0 4.972887 6.932395 5.529579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091280 0.000000 3 F 5.667091 5.441828 0.000000 4 O 2.793106 4.952650 4.244170 0.000000 5 H 2.802616 4.456461 4.580171 0.967091 0.000000 6 N 6.808911 5.705813 5.640507 4.203872 4.794513 7 N 6.491061 5.422726 3.638093 4.008747 4.664537 8 N 5.280720 5.491030 3.725349 2.861023 3.645626 9 N 2.604335 7.648072 4.747036 4.206335 4.262245 10 N 9.346632 14.629602 11.591709 11.720597 11.641467 11 C 7.242661 5.529312 4.884266 4.602569 5.193865 12 C 5.535363 5.656074 4.998606 3.044109 3.761675 13 C 4.244700 5.835595 2.995501 2.351617 3.204248 14 C 3.329078 4.913256 2.857512 1.408046 1.953998 15 C 4.544107 3.621209 2.365623 2.466243 2.533128 16 C 5.052825 2.348332 3.635175 2.791955 2.493517 17 C 6.339571 1.348974 4.093718 4.179163 3.825231 18 C 7.077559 2.374264 3.628020 5.068166 4.833100 19 C 6.740709 3.630531 2.370827 4.900534 4.861009 20 C 5.562480 4.070516 1.375432 3.771272 3.890999 21 C 2.809266 5.815515 2.874310 2.395574 2.694345 22 C 1.772414 6.666859 4.184305 2.865888 2.987913 23 C 1.682604 8.412018 6.602359 4.427824 4.370516 24 C 2.562659 8.549886 6.067180 4.898458 4.879324 25 C 3.992369 9.777166 7.074291 6.358321 6.315239 26 C 4.676693 10.849942 8.427812 7.300161 7.223960 27 C 6.056010 12.027671 9.444923 8.641687 8.557776 28 C 6.763293 12.238680 9.302208 9.136120 9.069166 29 C 6.318060 11.305411 8.099791 8.410670 8.371695 30 C 5.010704 10.048150 6.895775 7.027486 7.004529 31 C 8.187274 13.548221 10.547652 10.561002 10.486599 32 H 8.290571 5.824153 5.460923 5.619957 6.150358 33 H 4.967841 6.044727 5.590723 2.744126 3.456766 34 H 4.759947 2.556996 4.535526 2.448060 1.986763 35 H 8.072256 2.588355 4.541859 6.110646 5.812900 36 H 3.758634 6.099617 2.202733 3.376448 3.655925 37 H 2.415343 9.183723 7.670355 5.199453 5.097782 38 H 4.385897 10.883041 8.811366 7.141213 7.051143 39 H 6.739881 12.881267 10.470023 9.422030 9.321976 40 H 7.154301 11.664643 8.234637 9.044777 9.018170 41 H 4.968750 9.382128 5.957884 6.603305 6.611873 42 H 4.910012 6.233837 2.330630 3.303480 4.068214 43 H 3.878301 6.730323 3.885662 2.530351 3.474855 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006889 6.935133 6.023901 0.000000 10 N 15.553434 14.363126 13.520550 7.604101 0.000000 11 C 1.359362 1.320910 2.082278 8.013515 15.523792 12 C 1.321084 2.207827 1.346859 6.786506 14.299874 13 C 3.595904 2.433504 1.441916 4.661499 12.098056 14 C 4.352221 3.394759 2.483903 3.781533 11.377469 15 C 4.510364 3.316203 2.958582 4.655988 12.077291 16 C 4.499986 3.863817 3.574030 5.585885 12.927173 17 C 5.219356 4.490395 4.566112 6.623301 13.714207 18 C 5.917749 4.710845 5.054831 6.868170 13.697550 19 C 5.902707 4.252634 4.627169 6.163347 12.933409 20 C 5.222186 3.515007 3.597992 5.057877 12.138562 21 C 5.776096 4.608717 3.770074 2.379011 9.932244 22 C 6.737164 5.838008 4.840662 1.343006 8.902533 23 C 8.438324 7.955161 6.789055 2.305537 7.773678 24 C 8.857599 8.013692 6.985932 1.336957 6.857915 25 C 10.280361 9.324331 8.350751 2.437141 5.386975 26 C 11.265551 10.482865 9.428940 3.715970 4.831592 27 C 12.586466 11.707810 10.698485 4.858313 3.508426 28 C 13.003631 11.899565 11.006039 5.060139 2.592694 29 C 12.167481 10.898666 10.104272 4.217252 3.509796 30 C 10.798771 9.576276 8.753320 2.832405 4.831258 31 C 14.407996 13.252199 12.388858 6.458406 1.162803 32 H 2.152137 2.100077 3.124792 8.966203 16.445342 33 H 2.151527 3.234399 2.133819 6.570950 13.983377 34 H 4.317069 4.224086 3.700893 5.789993 13.150239 35 H 6.749366 5.607803 6.063531 7.796730 14.375647 36 H 6.286543 4.767130 4.184108 2.555200 9.731075 37 H 9.149854 8.848919 7.631008 3.342152 7.710666 38 H 11.104594 10.536607 9.398037 4.075262 5.629971 39 H 13.377200 12.608021 11.550908 5.821016 3.491388 40 H 12.672651 11.250273 10.561241 4.856003 3.492847 41 H 10.215488 8.838626 8.121459 2.472059 5.649435 42 H 4.206937 2.499789 2.052641 4.766736 11.972866 43 H 3.976536 3.231382 2.076959 4.540364 11.798704 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329610 3.269957 1.550579 0.000000 15 C 4.198898 3.791054 2.563459 1.563540 0.000000 16 C 4.365927 3.996737 3.598260 2.565322 1.398675 17 C 4.874057 5.004851 4.740918 3.835402 2.397868 18 C 5.269870 5.757518 5.120480 4.364892 2.801370 19 C 5.106454 5.600785 4.452983 3.869833 2.435072 20 C 4.557925 4.674716 3.170985 2.590892 1.396249 21 C 5.681291 4.645306 2.491697 1.479230 2.432701 22 C 6.832095 5.510536 3.557461 2.568358 3.623656 23 C 8.805000 7.148599 5.606589 4.726137 5.850595 24 C 9.016845 7.587271 5.661570 4.790819 5.770259 25 C 10.382138 9.012367 6.982455 6.161941 7.048008 26 C 11.481745 9.971133 8.096446 7.293286 8.255156 27 C 12.750372 11.295559 9.334076 8.554778 9.453192 28 C 13.024073 11.743498 9.598564 8.841457 9.608334 29 C 12.072367 10.948652 8.685752 7.940788 8.599605 30 C 10.728606 9.579343 7.344400 6.566957 7.268052 31 C 14.398665 13.151614 10.971738 10.236623 10.963004 32 H 1.081841 3.133872 4.456871 5.287567 4.952539 33 H 3.149790 1.080258 2.848420 3.379633 4.186315 34 H 4.510711 3.770811 3.837180 2.794679 2.181063 35 H 6.057705 6.715023 6.195552 5.450494 3.887273 36 H 5.965175 5.257375 2.898318 2.195805 2.671700 37 H 9.625663 7.860687 6.516077 5.671623 6.813540 38 H 11.447648 9.799930 8.136454 7.337799 8.391745 39 H 13.612184 12.074316 10.211325 9.440237 10.383394 40 H 12.469618 11.495161 9.142615 8.437009 8.973085 41 H 10.033467 9.047007 6.716735 5.959920 6.535169 42 H 3.747178 3.333180 1.087771 2.178713 2.831315 43 H 4.105056 2.764272 1.092577 2.155127 3.495433 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807798 2.398977 1.386057 0.000000 20 C 2.395240 2.721614 2.369549 1.370036 0.000000 21 C 3.550854 4.681779 4.983758 4.279531 3.002088 22 C 4.500797 5.669657 6.091552 5.497648 4.298266 23 C 6.444819 7.637389 8.237848 7.804281 6.667172 24 C 6.555297 7.638882 8.008334 7.406536 6.312590 25 C 7.862702 8.857449 9.108302 8.445156 7.429994 26 C 8.981006 10.012868 10.358019 9.764658 8.739710 27 C 10.208481 11.177564 11.432621 10.794759 9.826990 28 C 10.449549 11.317024 11.401969 10.669740 9.785141 29 C 9.512538 10.315161 10.285037 9.481305 8.640174 30 C 8.186191 9.045741 9.082862 8.297974 7.387973 31 C 11.809953 12.629647 12.653945 11.901713 11.069968 32 H 5.022132 5.272560 5.522456 5.429072 5.117232 33 H 4.326876 5.478167 6.377249 6.270775 5.259143 34 H 1.083538 2.131056 3.400471 3.889915 3.398162 35 H 3.398000 2.138037 1.090302 2.177933 3.377591 36 H 3.947102 4.857102 4.848226 3.905560 2.693361 37 H 7.303754 8.503110 9.182473 8.819353 7.696277 38 H 9.022426 10.123043 10.605909 10.101708 9.032858 39 H 11.087639 12.081336 12.397253 11.802209 10.822509 40 H 9.930811 10.635564 10.465524 9.596940 8.848407 41 H 7.524409 8.314798 8.237629 7.378890 6.509694 42 H 4.065691 5.020116 5.102032 4.185327 2.931280 43 H 4.462681 5.698343 6.162109 5.502232 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380867 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526789 2.224066 1.406955 0.000000 25 C 4.806905 3.606960 2.557061 1.471201 0.000000 26 C 6.023573 4.730397 3.021008 2.508119 1.401748 27 C 7.223269 5.988787 4.406288 3.777356 2.421675 28 C 7.419089 6.334482 5.220144 4.265261 2.794283 29 C 6.476454 5.552994 4.974405 3.757404 2.422250 30 C 5.109836 4.168716 3.799373 2.478694 1.402567 31 C 8.799463 7.748785 6.624637 5.695126 4.224173 32 H 6.611411 7.814840 9.846022 10.013178 11.359522 33 H 4.653661 5.269990 6.593088 7.205475 8.649570 34 H 3.879389 4.604432 6.251361 6.591976 7.962427 35 H 6.020985 7.088193 9.183816 8.922051 9.961642 36 H 1.085216 2.089077 4.457532 3.867475 4.927804 37 H 4.835039 3.486479 1.081773 2.241373 2.944513 38 H 6.206238 4.845348 2.715122 2.748206 2.168198 39 H 8.157450 6.876708 5.059097 4.653403 3.405097 40 H 6.958707 6.195569 5.920103 4.625384 3.406353 41 H 4.482249 3.782329 4.074990 2.669638 2.150410 42 H 2.694176 3.883091 6.080537 5.892865 7.088806 43 H 2.763727 3.469186 5.183776 5.362863 6.677562 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793367 2.430495 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490715 13.743365 13.969053 12.973708 11.643752 33 H 9.493851 10.845934 11.409831 10.725637 9.357900 34 H 8.965081 10.247347 10.628823 9.805719 8.460162 35 H 11.207684 12.237104 12.153700 11.019918 9.871828 36 H 6.254690 7.328176 7.318169 6.226898 4.926733 37 H 2.886846 4.220526 5.269871 5.310250 4.321396 38 H 1.084407 2.129130 3.385645 3.877642 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877865 3.412486 2.159785 1.084511 2.147606 41 H 3.398171 3.876078 3.395991 2.145450 1.084089 42 H 8.289256 9.441025 9.554429 8.538879 7.251382 43 H 7.682159 8.933680 9.296063 8.491224 7.166386 31 32 33 34 35 31 C 0.000000 32 H 15.330040 0.000000 33 H 12.828201 4.165888 0.000000 34 H 12.015715 5.239051 3.877282 0.000000 35 H 13.362758 6.162454 7.358324 4.263294 0.000000 36 H 8.636110 6.801249 5.434883 4.512683 5.833197 37 H 6.601603 10.682115 7.198877 7.000979 10.113379 38 H 4.577995 12.486055 9.219070 8.877202 11.483694 39 H 2.673929 14.624240 11.558533 11.057942 13.203131 40 H 2.675601 13.321170 11.358966 10.324371 11.142513 41 H 4.594858 10.902846 8.937761 7.913118 9.012713 42 H 10.878342 4.590068 3.830699 4.538633 6.140088 43 H 10.670978 5.132908 2.757454 4.521275 7.244859 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609688 2.214191 0.000000 39 H 8.328672 4.661162 2.450404 0.000000 40 H 6.551468 6.335670 4.962103 4.307658 0.000000 41 H 4.119460 4.806857 4.304546 4.960404 2.477769 42 H 2.674122 7.053508 8.459837 10.371873 8.879755 43 H 3.312192 6.011049 7.641478 9.752886 9.026538 41 42 43 41 H 0.000000 42 H 6.517044 0.000000 43 H 6.660659 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): 0.3149440 0.0583569 0.0551878 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6114600182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000001 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3441. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1784 1287. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3199 991. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 5 cycles NFock= 5 Conv=0.38D-09 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000565 -0.000000081 -0.000000213 2 9 -0.000001401 0.000001250 0.000000623 3 9 0.000000342 -0.000000147 -0.000000038 4 8 -0.000001029 -0.000000061 -0.000000243 5 1 -0.000001118 0.000000277 -0.000000019 6 7 -0.000001820 -0.000000708 -0.000000793 7 7 -0.000000890 -0.000000592 -0.000000703 8 7 -0.000000975 -0.000000718 -0.000000659 9 7 0.000000510 0.000000016 0.000000057 10 7 0.000002773 0.000000160 0.000000687 11 6 -0.000001415 -0.000000609 -0.000000742 12 6 -0.000001564 -0.000000713 -0.000000837 13 6 -0.000000555 -0.000000616 -0.000000524 14 6 -0.000000519 -0.000000142 -0.000000160 15 6 -0.000000509 0.000000336 0.000000060 16 6 -0.000000970 0.000000574 0.000000238 17 6 -0.000001004 0.000000922 0.000000426 18 6 -0.000000439 0.000000995 0.000000611 19 6 -0.000000011 0.000000365 0.000000431 20 6 -0.000000096 0.000000330 0.000000134 21 6 0.000000003 -0.000000096 -0.000000154 22 6 0.000000014 -0.000000046 -0.000000037 23 6 -0.000000108 -0.000000025 -0.000000015 24 6 0.000000424 -0.000000058 0.000000159 25 6 0.000000944 0.000000020 0.000000189 26 6 0.000000891 0.000000013 0.000000195 27 6 0.000001349 0.000000150 0.000000336 28 6 0.000001889 0.000000118 0.000000459 29 6 0.000001928 0.000000036 0.000000552 30 6 0.000001459 0.000000078 0.000000384 31 6 0.000002422 0.000000054 0.000000399 32 1 -0.000001487 -0.000000667 -0.000000786 33 1 -0.000001717 -0.000000653 -0.000000836 34 1 -0.000001366 0.000000586 0.000000160 35 1 -0.000000492 0.000001199 0.000000768 36 1 0.000000376 -0.000000106 0.000000002 37 1 -0.000000273 -0.000000046 -0.000000057 38 1 0.000000494 -0.000000045 0.000000076 39 1 0.000001331 0.000000031 0.000000277 40 1 0.000002357 0.000000110 0.000000556 41 1 0.000001507 0.000000083 0.000000336 42 1 -0.000000142 -0.000000715 -0.000000556 43 1 -0.000000546 -0.000000860 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002773 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000026 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 Trust test= 0.00D+00 RLast= 8.14D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00315 0.00451 0.00637 0.01074 Eigenvalues --- 0.01166 0.01466 0.01518 0.01699 0.01786 Eigenvalues --- 0.01805 0.01829 0.01879 0.02014 0.02063 Eigenvalues --- 0.02065 0.02127 0.02131 0.02134 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02226 Eigenvalues --- 0.02292 0.02378 0.02415 0.02479 0.02498 Eigenvalues --- 0.02530 0.03791 0.04172 0.04805 0.05105 Eigenvalues --- 0.05505 0.06260 0.06661 0.07090 0.07388 Eigenvalues --- 0.07569 0.08469 0.09379 0.11228 0.12734 Eigenvalues --- 0.14830 0.15604 0.15838 0.15931 0.15971 Eigenvalues --- 0.15993 0.16005 0.16006 0.16015 0.16092 Eigenvalues --- 0.16201 0.16392 0.18549 0.20937 0.22036 Eigenvalues --- 0.22380 0.23002 0.23213 0.23493 0.23773 Eigenvalues --- 0.23911 0.24039 0.24274 0.24739 0.24991 Eigenvalues --- 0.25158 0.25212 0.25292 0.25808 0.26334 Eigenvalues --- 0.27407 0.28270 0.31711 0.33135 0.34317 Eigenvalues --- 0.34430 0.34702 0.34981 0.35227 0.35323 Eigenvalues --- 0.35358 0.35389 0.35444 0.35540 0.35687 Eigenvalues --- 0.35840 0.35950 0.36227 0.36576 0.39070 Eigenvalues --- 0.39723 0.40651 0.41138 0.41758 0.42373 Eigenvalues --- 0.43012 0.43612 0.44796 0.45534 0.45643 Eigenvalues --- 0.46525 0.46670 0.46718 0.47176 0.48568 Eigenvalues --- 0.49050 0.50381 0.51473 0.51892 0.52186 Eigenvalues --- 0.53534 0.53884 0.54236 0.55459 0.57136 Eigenvalues --- 0.59809 0.65755 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.57894810D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.77499229D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00000 0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 0.00000 0.00000 0.00000 0.00000 3.17966 R3 2.54919 -0.00000 0.00000 -0.00000 -0.00000 2.54919 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.82754 0.00000 0.00000 -0.00000 -0.00000 1.82754 R6 2.66082 -0.00000 0.00000 -0.00000 -0.00000 2.66082 R7 2.56882 0.00000 0.00000 0.00000 0.00000 2.56882 R8 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 0.00000 0.00000 0.00000 0.00000 2.55577 R10 2.49616 -0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.54519 -0.00000 0.00000 0.00000 0.00000 2.54519 R12 2.72483 0.00000 0.00000 0.00000 0.00000 2.72483 R13 2.53791 0.00000 0.00000 -0.00000 -0.00000 2.53791 R14 2.52648 0.00000 0.00000 0.00000 0.00000 2.52648 R15 2.19738 0.00000 0.00000 0.00000 0.00000 2.19738 R16 2.04438 0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.93017 -0.00000 0.00000 -0.00000 -0.00000 2.93017 R19 2.05559 0.00000 0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R21 2.95466 0.00000 0.00000 0.00000 0.00000 2.95466 R22 2.79534 -0.00000 0.00000 -0.00000 -0.00000 2.79534 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 0.00000 0.00000 -0.00000 -0.00000 2.62164 R26 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R27 2.63840 -0.00000 0.00000 0.00000 0.00000 2.63840 R28 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R29 2.06037 0.00000 0.00000 -0.00000 -0.00000 2.06037 R30 2.58899 -0.00000 0.00000 -0.00000 -0.00000 2.58899 R31 2.60946 0.00000 0.00000 0.00000 0.00000 2.60946 R32 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R33 2.65876 0.00000 0.00000 0.00000 0.00000 2.65876 R34 2.04425 0.00000 0.00000 0.00000 0.00000 2.04426 R35 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R36 2.64892 -0.00000 0.00000 0.00000 0.00000 2.64892 R37 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R39 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 -0.00000 0.00000 -0.00000 -0.00000 2.64869 R41 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R42 2.65038 -0.00000 0.00000 -0.00000 -0.00000 2.65038 R43 2.70210 -0.00000 0.00000 -0.00000 -0.00000 2.70210 R44 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 0.00000 0.00000 0.00000 0.00000 1.55398 A2 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A3 1.78768 0.00000 0.00000 0.00000 0.00000 1.78768 A4 1.78570 -0.00000 0.00000 -0.00000 -0.00000 1.78570 A5 1.91557 0.00000 0.00000 0.00000 0.00000 1.91557 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A9 2.01040 -0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15144 -0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A12 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A13 2.21619 0.00000 0.00000 0.00000 0.00000 2.21619 A14 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 -0.00000 0.00000 -0.00000 -0.00000 1.95749 A16 1.87879 -0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A18 1.92160 -0.00000 0.00000 0.00000 0.00000 1.92160 A19 1.88481 0.00000 0.00000 -0.00000 -0.00000 1.88481 A20 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A21 1.83569 0.00000 0.00000 0.00000 0.00000 1.83569 A22 1.95616 -0.00000 0.00000 0.00000 0.00000 1.95616 A23 1.95673 -0.00000 0.00000 0.00000 0.00000 1.95673 A24 1.93394 -0.00000 0.00000 0.00000 0.00000 1.93394 A25 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A26 1.85235 0.00000 0.00000 -0.00000 -0.00000 1.85235 A27 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.13061 0.00000 0.00000 -0.00000 -0.00000 2.13061 A29 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05883 A30 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A31 2.13729 0.00000 0.00000 0.00000 0.00000 2.13729 A32 2.07131 0.00000 0.00000 -0.00000 -0.00000 2.07131 A33 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 A34 2.08970 0.00000 0.00000 0.00000 0.00000 2.08970 A35 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A37 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A38 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A39 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A40 2.04529 0.00000 0.00000 0.00000 0.00000 2.04529 A41 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A42 2.15280 -0.00000 0.00000 -0.00000 -0.00000 2.15280 A43 2.22981 -0.00000 0.00000 0.00000 0.00000 2.22981 A44 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 A45 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A46 1.96704 -0.00000 0.00000 -0.00000 -0.00000 1.96704 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19070 A48 2.12414 0.00000 0.00000 -0.00000 -0.00000 2.12414 A49 1.95088 -0.00000 0.00000 -0.00000 -0.00000 1.95088 A50 2.09830 0.00000 0.00000 -0.00000 -0.00000 2.09830 A51 2.23399 0.00000 0.00000 0.00000 0.00000 2.23399 A52 1.99502 -0.00000 0.00000 -0.00000 -0.00000 1.99502 A53 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A54 2.18760 0.00000 0.00000 0.00000 0.00000 2.18760 A55 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A56 2.08014 0.00000 0.00000 -0.00000 -0.00000 2.08014 A57 2.08068 -0.00000 0.00000 -0.00000 -0.00000 2.08068 A58 2.10480 -0.00000 0.00000 0.00000 0.00000 2.10480 A59 2.10972 0.00000 0.00000 0.00000 0.00000 2.10973 A60 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06864 A61 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A62 2.09880 -0.00000 0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A64 2.09730 0.00000 0.00000 -0.00000 -0.00000 2.09730 A65 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A67 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A68 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A71 2.07977 -0.00000 0.00000 -0.00000 -0.00000 2.07977 A72 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A73 3.14198 0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00687 D2 3.08036 0.00000 0.00000 0.00000 0.00000 3.08037 D3 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D4 3.13677 -0.00000 0.00000 0.00001 0.00001 3.13678 D5 -2.88456 0.00000 0.00000 0.00000 0.00000 -2.88455 D6 -0.78180 -0.00000 0.00000 0.00000 0.00000 -0.78180 D7 1.29933 -0.00000 0.00000 0.00000 0.00000 1.29933 D8 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D10 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D11 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11446 -0.00000 0.00000 -0.00000 -0.00000 -3.11446 D14 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D15 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D16 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D17 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13801 D18 3.11288 0.00000 0.00000 0.00000 0.00000 3.11288 D19 -0.03057 0.00000 0.00000 -0.00000 -0.00000 -0.03057 D20 1.78131 0.00000 0.00000 0.00000 0.00000 1.78131 D21 -0.33506 0.00000 0.00000 0.00000 0.00000 -0.33505 D22 -2.41225 0.00000 0.00000 0.00000 0.00000 -2.41225 D23 -1.32275 0.00000 0.00000 0.00000 0.00000 -1.32275 D24 2.84407 0.00000 0.00000 0.00000 0.00000 2.84407 D25 0.76687 0.00000 0.00000 0.00000 0.00000 0.76687 D26 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D27 -3.07947 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-0.00001 0.11272 D46 -3.02568 -0.00000 0.00000 -0.00000 -0.00000 -3.02568 D47 -1.93034 -0.00000 0.00000 -0.00001 -0.00001 -1.93035 D48 1.21444 -0.00000 0.00000 -0.00001 -0.00001 1.21443 D49 2.25384 -0.00000 0.00000 -0.00001 -0.00001 2.25383 D50 -0.88457 -0.00000 0.00000 -0.00001 -0.00001 -0.88457 D51 -3.11165 -0.00000 0.00000 -0.00000 -0.00000 -3.11165 D52 -0.02672 -0.00000 0.00000 -0.00000 -0.00000 -0.02672 D53 -0.02146 -0.00000 0.00000 0.00000 0.00000 -0.02146 D54 3.06347 0.00000 0.00000 0.00000 0.00000 3.06347 D55 0.05210 0.00000 0.00000 0.00000 0.00000 0.05210 D56 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D57 -3.03690 0.00000 0.00000 0.00000 0.00000 -3.03690 D58 0.06743 -0.00000 0.00000 -0.00000 -0.00000 0.06743 D59 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D60 -0.05138 0.00000 0.00000 -0.00000 -0.00000 -0.05139 D61 0.05176 -0.00000 0.00000 0.00000 0.00000 0.05176 D62 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D63 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D65 0.08130 -0.00000 0.00000 0.00000 0.00000 0.08130 D66 -3.01029 0.00000 0.00000 0.00000 0.00000 -3.01029 D67 -0.03586 -0.00000 0.00000 -0.00000 -0.00000 -0.03586 D68 3.05330 -0.00000 0.00000 -0.00000 -0.00000 3.05330 D69 3.06528 -0.00000 0.00000 -0.00000 -0.00000 3.06528 D70 -0.03826 0.00000 0.00000 0.00000 0.00000 -0.03826 D71 0.07701 -0.00000 0.00000 0.00001 0.00001 0.07702 D72 -3.12352 0.00000 0.00000 0.00001 0.00001 -3.12351 D73 -3.06772 -0.00000 0.00000 0.00000 0.00000 -3.06772 D74 0.01493 -0.00000 0.00000 0.00000 0.00000 0.01493 D75 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 3.13511 -0.00000 0.00000 -0.00000 -0.00000 3.13511 D77 -3.13077 0.00000 0.00000 -0.00001 -0.00001 -3.13078 D78 0.00087 -0.00000 0.00000 -0.00001 -0.00001 0.00087 D79 -3.08307 -0.00000 0.00000 -0.00007 -0.00007 -3.08314 D80 0.05879 -0.00000 0.00000 -0.00007 -0.00007 0.05872 D81 0.06903 -0.00000 0.00000 -0.00008 -0.00008 0.06896 D82 -3.07230 -0.00000 0.00000 -0.00007 -0.00007 -3.07237 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00770 -0.00000 0.00000 -0.00001 -0.00001 0.00769 D85 0.00244 0.00000 0.00000 -0.00000 -0.00000 0.00244 D86 -3.13416 -0.00000 0.00000 -0.00001 -0.00001 -3.13417 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D89 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13590 0.00000 0.00000 0.00001 0.00001 3.13591 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D98 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D99 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.801166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189653 5.354939 7.721911 2 9 0 -0.343034 7.430796 1.432050 3 9 0 2.933156 10.160935 4.812347 4 8 0 2.702844 5.928978 5.037034 5 1 0 1.756622 5.737610 4.979525 6 7 0 5.193960 6.071047 1.653737 7 7 0 4.919578 8.138439 2.532151 8 7 0 4.745619 7.190831 3.481316 9 7 0 1.869574 7.727540 8.747033 10 7 0 -0.082245 9.143631 15.958650 11 6 0 5.186204 7.416325 1.458714 12 6 0 4.908674 5.968557 2.939572 13 6 0 4.396801 7.547455 4.834190 14 6 0 2.891376 7.321318 5.128899 15 6 0 2.002005 8.103454 4.108144 16 6 0 1.188001 7.402451 3.212441 17 6 0 0.435612 8.118386 2.292666 18 6 0 0.421474 9.514391 2.275427 19 6 0 1.254626 10.208489 3.138699 20 6 0 2.034334 9.495962 4.011257 21 6 0 2.538008 7.843994 6.466830 22 6 0 2.189436 7.122547 7.591466 23 6 0 1.766579 5.502937 9.343719 24 6 0 1.638302 6.850056 9.728864 25 6 0 1.271955 7.319317 11.074233 26 6 0 1.091347 6.426538 12.139702 27 6 0 0.743041 6.891324 13.398364 28 6 0 0.570825 8.266459 13.607878 29 6 0 0.751247 9.168693 12.549350 30 6 0 1.098974 8.693443 11.295700 31 6 0 0.210794 8.750006 14.904468 32 1 0 5.388902 7.878437 0.501768 33 1 0 4.812403 5.058296 3.513258 34 1 0 1.161684 6.319860 3.175573 35 1 0 -0.284950 10.012321 1.610755 36 1 0 2.547362 8.921900 6.592235 37 1 0 1.621469 4.619821 9.951406 38 1 0 1.224898 5.359442 12.000387 39 1 0 0.605390 6.195794 14.218764 40 1 0 0.617866 10.232231 12.714459 41 1 0 1.239712 9.383216 10.471288 42 1 0 4.652010 8.595419 4.975206 43 1 0 4.972912 6.932413 5.529564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091265 0.000000 3 F 5.667093 5.441828 0.000000 4 O 2.793107 4.952650 4.244170 0.000000 5 H 2.802612 4.456457 4.580172 0.967091 0.000000 6 N 6.808921 5.705819 5.640499 4.203872 4.794511 7 N 6.491068 5.422736 3.638084 4.008748 4.664537 8 N 5.280729 5.491035 3.725343 2.861024 3.645625 9 N 2.604335 7.648050 4.747038 4.206335 4.262241 10 N 9.346634 14.629556 11.591704 11.720597 11.641460 11 C 7.242670 5.529321 4.884257 4.602570 5.193864 12 C 5.535374 5.656077 4.998599 3.044109 3.761672 13 C 4.244709 5.835598 2.995498 2.351617 3.204248 14 C 3.329079 4.913256 2.857512 1.408046 1.953998 15 C 4.544101 3.621209 2.365623 2.466244 2.533127 16 C 5.052814 2.348332 3.635175 2.791955 2.493514 17 C 6.339559 1.348973 4.093718 4.179164 3.825228 18 C 7.077548 2.374264 3.628020 5.068166 4.833098 19 C 6.740701 3.630531 2.370827 4.900533 4.861008 20 C 5.562476 4.070516 1.375432 3.771273 3.890999 21 C 2.809266 5.815510 2.874312 2.395574 2.694345 22 C 1.772414 6.666845 4.184307 2.865888 2.987911 23 C 1.682604 8.411993 6.602362 4.427826 4.370511 24 C 2.562659 8.549858 6.067182 4.898459 4.879319 25 C 3.992369 9.777132 7.074291 6.358322 6.315233 26 C 4.676695 10.849876 8.427818 7.300163 7.223943 27 C 6.056012 12.027604 9.444927 8.641688 8.557760 28 C 6.763295 12.238638 9.302205 9.136120 9.069161 29 C 6.318061 11.305401 8.099782 8.410670 8.371700 30 C 5.010704 10.048147 6.895768 7.027486 7.004536 31 C 8.187276 13.548177 10.547648 10.561002 10.486592 32 H 8.290579 5.824165 5.460914 5.619959 6.150358 33 H 4.967853 6.044726 5.590717 2.744124 3.456761 34 H 4.759935 2.556996 4.535526 2.448061 1.986759 35 H 8.072243 2.588356 4.541859 6.110646 5.812898 36 H 3.758634 6.099613 2.202736 3.376448 3.655927 37 H 2.415343 9.183696 7.670358 5.199453 5.097776 38 H 4.385901 10.882953 8.811378 7.141216 7.051116 39 H 6.739884 12.881180 10.470030 9.422031 9.321953 40 H 7.154301 11.664653 8.234623 9.044776 9.018181 41 H 4.968750 9.382157 5.957870 6.603305 6.611891 42 H 4.910020 6.233840 2.330626 3.303480 4.068213 43 H 3.878316 6.730326 3.885660 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006894 6.935137 6.023908 0.000000 10 N 15.553445 14.363131 13.520560 7.604099 0.000000 11 C 1.359363 1.320910 2.082278 8.013519 15.523797 12 C 1.321084 2.207827 1.346859 6.786513 14.299887 13 C 3.595904 2.433504 1.441916 4.661507 12.098067 14 C 4.352220 3.394759 2.483902 3.781533 11.377467 15 C 4.510362 3.316204 2.958582 4.655980 12.077274 16 C 4.499989 3.863824 3.574034 5.585870 12.927145 17 C 5.219358 4.490401 4.566115 6.623283 13.714169 18 C 5.917748 4.710848 5.054832 6.868152 13.697509 19 C 5.902702 4.252632 4.627167 6.163334 12.933378 20 C 5.222181 3.515004 3.597989 5.057869 12.138543 21 C 5.776096 4.608717 3.770074 2.379011 9.932241 22 C 6.737169 5.838012 4.840668 1.343006 8.902532 23 C 8.438336 7.955170 6.789067 2.305537 7.773681 24 C 8.857609 8.013700 6.985943 1.336958 6.857915 25 C 10.280372 9.324338 8.350762 2.437141 5.386976 26 C 11.265579 10.482891 9.428971 3.715972 4.831591 27 C 12.586493 11.707833 10.698512 4.858314 3.508425 28 C 13.003642 11.899571 11.006050 5.060138 2.592693 29 C 12.167476 10.898655 10.104265 4.217249 3.509796 30 C 10.798765 9.576264 8.753311 2.832401 4.831257 31 C 14.408006 13.252204 12.388868 6.458405 1.162803 32 H 2.152137 2.100076 3.124792 8.966206 16.445345 33 H 2.151527 3.234399 2.133819 6.570959 13.983394 34 H 4.317075 4.224095 3.700899 5.789978 13.150213 35 H 6.749366 5.607808 6.063533 7.796709 14.375597 36 H 6.286541 4.767127 4.184106 2.555200 9.731070 37 H 9.149866 8.848929 7.631020 3.342153 7.710673 38 H 11.104638 10.536649 9.398086 4.075267 5.629970 39 H 13.377236 12.608054 11.550947 5.821018 3.491388 40 H 12.672634 11.250249 10.561220 4.855998 3.492847 41 H 10.215466 8.838597 8.121431 2.472053 5.649434 42 H 4.206937 2.499788 2.052641 4.766744 11.972876 43 H 3.976537 3.231382 2.076959 4.540379 11.798726 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329610 3.269955 1.550579 0.000000 15 C 4.198899 3.791051 2.563460 1.563541 0.000000 16 C 4.365933 3.996738 3.598262 2.565323 1.398675 17 C 4.874063 5.004851 4.740920 3.835403 2.397868 18 C 5.269873 5.757516 5.120481 4.364893 2.801370 19 C 5.106451 5.600781 4.452983 3.869833 2.435071 20 C 4.557922 4.674711 3.170985 2.590892 1.396249 21 C 5.681291 4.645307 2.491698 1.479229 2.432698 22 C 6.832099 5.510541 3.557468 2.568359 3.623650 23 C 8.805010 7.148613 5.606601 4.726139 5.850587 24 C 9.016854 7.587283 5.661582 4.790820 5.770250 25 C 10.382147 9.012380 6.982467 6.161942 7.047996 26 C 11.481770 9.971165 8.096480 7.293291 8.255136 27 C 12.750395 11.295589 9.334107 8.554782 9.453171 28 C 13.024079 11.743511 9.598576 8.841456 9.608319 29 C 12.072358 10.948648 8.685745 7.940783 8.599598 30 C 10.728596 9.579337 7.344390 6.566953 7.268048 31 C 14.398671 13.151627 10.971749 10.236622 10.962987 32 H 1.081841 3.133872 4.456871 5.287567 4.952540 33 H 3.149790 1.080258 2.848420 3.379631 4.186312 34 H 4.510720 3.770814 3.837184 2.794680 2.181063 35 H 6.057709 6.715022 6.195554 5.450494 3.887273 36 H 5.965172 5.257373 2.898317 2.195805 2.671699 37 H 9.625673 7.860701 6.516088 5.671624 6.813532 38 H 11.447689 9.799979 8.136507 7.337809 8.391722 39 H 13.612217 12.074356 10.211367 9.440243 10.383369 40 H 12.469597 11.495145 9.142593 8.437001 8.973082 41 H 10.033442 9.046985 6.716703 5.959911 6.535173 42 H 3.747178 3.333180 1.087771 2.178712 2.831316 43 H 4.105056 2.764273 1.092577 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807798 2.398977 1.386057 0.000000 20 C 2.395240 2.721615 2.369549 1.370036 0.000000 21 C 3.550849 4.681774 4.983754 4.279528 3.002086 22 C 4.500787 5.669645 6.091541 5.497640 4.298261 23 C 6.444803 7.637369 8.237829 7.804268 6.667165 24 C 6.555279 7.638859 8.008312 7.406521 6.312582 25 C 7.862680 8.857421 9.108274 8.445136 7.429982 26 C 8.980966 10.012815 10.357967 9.764624 8.739691 27 C 10.208441 11.177510 11.432568 10.794722 9.826971 28 C 10.449524 11.316989 11.401933 10.669713 9.785125 29 C 9.512530 10.315151 10.285025 9.481292 8.640164 30 C 8.186188 9.045738 9.082856 8.297967 7.387966 31 C 11.809926 12.629610 12.653906 11.901684 11.069950 32 H 5.022139 5.272568 5.522460 5.429069 5.117229 33 H 4.326874 5.478165 6.377246 6.270770 5.259139 34 H 1.083538 2.131056 3.400471 3.889915 3.398163 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947099 4.857099 4.848223 3.905558 2.693360 37 H 7.303737 8.503089 9.182453 8.819340 7.696270 38 H 9.022375 10.122973 10.605844 10.101666 9.032839 39 H 11.087588 12.081267 12.397185 11.802164 10.822485 40 H 9.930814 10.635570 10.465527 9.596937 8.848401 41 H 7.524425 8.314821 8.237649 7.378900 6.509696 42 H 4.065694 5.020119 5.102034 4.185328 2.931279 43 H 4.462683 5.698344 6.162110 5.502232 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380868 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224066 1.406955 0.000000 25 C 4.806905 3.606960 2.557062 1.471202 0.000000 26 C 6.023578 4.730400 3.021009 2.508121 1.401748 27 C 7.223271 5.988789 4.406290 3.777357 2.421675 28 C 7.419087 6.334481 5.220147 4.265262 2.794283 29 C 6.476448 5.552991 4.974408 3.757404 2.422251 30 C 5.109830 4.168714 3.799376 2.478694 1.402567 31 C 8.799461 7.748784 6.624640 5.695127 4.224173 32 H 6.611411 7.814843 9.846031 10.013185 11.359529 33 H 4.653662 5.269996 6.593104 7.205489 8.649585 34 H 3.879385 4.604421 6.251343 6.591957 7.962406 35 H 6.020980 7.088179 9.183793 8.922024 9.961609 36 H 1.085216 2.089078 4.457532 3.867476 4.927803 37 H 4.835039 3.486479 1.081773 2.241374 2.944517 38 H 6.206247 4.845354 2.715123 2.748208 2.168198 39 H 8.157454 6.876711 5.059098 4.653404 3.405097 40 H 6.958699 6.195565 5.920106 4.625384 3.406353 41 H 4.482238 3.782324 4.074993 2.669638 2.150410 42 H 2.694176 3.883097 6.080548 5.892877 7.088818 43 H 2.763730 3.469197 5.183797 5.362884 6.677585 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430494 1.402520 0.000000 30 C 2.418937 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490737 13.743384 13.969057 12.973698 11.643741 33 H 9.493886 10.845967 11.409848 10.725637 9.357897 34 H 8.965040 10.247307 10.628799 9.805713 8.460160 35 H 11.207621 12.237039 12.153656 11.019903 9.871821 36 H 6.254695 7.328179 7.318166 6.226889 4.926724 37 H 2.886849 4.220531 5.269877 5.310257 4.321403 38 H 1.084407 2.129129 3.385644 3.877641 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398170 3.876078 3.395991 2.145450 1.084089 42 H 8.289293 9.441058 9.554440 8.538867 7.251367 43 H 7.682212 8.933729 9.296086 8.491218 7.166376 31 32 33 34 35 31 C 0.000000 32 H 15.330043 0.000000 33 H 12.828218 4.165888 0.000000 34 H 12.015690 5.239061 3.877282 0.000000 35 H 13.362710 6.162460 7.358321 4.263294 0.000000 36 H 8.636106 6.801247 5.434881 4.512681 5.833194 37 H 6.601610 10.682125 7.198893 7.000961 10.113355 38 H 4.577993 12.486092 9.219123 8.877147 11.483614 39 H 2.673929 14.624270 11.558577 11.057890 13.203049 40 H 2.675601 13.321147 11.358954 10.324376 11.142517 41 H 4.594857 10.902820 8.937742 7.913135 9.012737 42 H 10.878352 4.590068 3.830699 4.538636 6.140090 43 H 10.671000 5.132908 2.757456 4.521277 7.244861 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609699 2.214188 0.000000 39 H 8.328677 4.661164 2.450403 0.000000 40 H 6.551454 6.335679 4.962103 4.307658 0.000000 41 H 4.119444 4.806864 4.304546 4.960403 2.477768 42 H 2.674120 7.053519 8.459894 10.371919 8.879725 43 H 3.312192 6.011068 7.641557 9.752951 9.026513 41 42 43 41 H 0.000000 42 H 6.517003 0.000000 43 H 6.660620 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): 0.3149434 0.0583570 0.0551879 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6117476856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000070 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2875 1736. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3029 2920. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000557 -0.000000066 -0.000000130 2 9 -0.000001394 0.000001249 0.000000616 3 9 0.000000403 -0.000000097 0.000000032 4 8 -0.000000991 -0.000000047 -0.000000250 5 1 -0.000001156 0.000000277 -0.000000027 6 7 -0.000001865 -0.000000717 -0.000000928 7 7 -0.000000802 -0.000000710 -0.000000612 8 7 -0.000001085 -0.000000661 -0.000000702 9 7 0.000000524 -0.000000002 0.000000053 10 7 0.000002780 0.000000142 0.000000641 11 6 -0.000001434 -0.000000595 -0.000000757 12 6 -0.000001437 -0.000000596 -0.000000721 13 6 -0.000000570 -0.000000654 -0.000000548 14 6 -0.000000560 -0.000000070 -0.000000188 15 6 -0.000000476 0.000000164 0.000000127 16 6 -0.000000981 0.000000606 0.000000215 17 6 -0.000000975 0.000000972 0.000000450 18 6 -0.000000469 0.000000875 0.000000582 19 6 -0.000000063 0.000000530 0.000000382 20 6 -0.000000114 0.000000260 0.000000101 21 6 -0.000000025 -0.000000164 -0.000000117 22 6 0.000000004 -0.000000023 0.000000006 23 6 -0.000000131 -0.000000060 -0.000000085 24 6 0.000000429 -0.000000017 0.000000112 25 6 0.000000952 0.000000048 0.000000184 26 6 0.000000901 -0.000000018 0.000000197 27 6 0.000001363 0.000000135 0.000000328 28 6 0.000001893 0.000000058 0.000000431 29 6 0.000001921 0.000000067 0.000000511 30 6 0.000001467 0.000000070 0.000000311 31 6 0.000002382 0.000000128 0.000000579 32 1 -0.000001485 -0.000000677 -0.000000801 33 1 -0.000001719 -0.000000687 -0.000000821 34 1 -0.000001373 0.000000596 0.000000164 35 1 -0.000000489 0.000001195 0.000000771 36 1 0.000000379 -0.000000092 -0.000000000 37 1 -0.000000250 -0.000000033 -0.000000059 38 1 0.000000501 -0.000000039 0.000000060 39 1 0.000001338 0.000000031 0.000000286 40 1 0.000002340 0.000000134 0.000000557 41 1 0.000001498 0.000000072 0.000000334 42 1 -0.000000134 -0.000000717 -0.000000554 43 1 -0.000000543 -0.000000868 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002780 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000018 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= 2.59D-11 DEPred=-4.80D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00309 0.00454 0.00622 0.01069 Eigenvalues --- 0.01164 0.01466 0.01517 0.01700 0.01786 Eigenvalues --- 0.01803 0.01828 0.01877 0.02017 0.02063 Eigenvalues --- 0.02065 0.02126 0.02131 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02207 0.02228 Eigenvalues --- 0.02292 0.02380 0.02416 0.02479 0.02498 Eigenvalues --- 0.02532 0.03814 0.04193 0.04805 0.05121 Eigenvalues --- 0.05502 0.06238 0.06663 0.07100 0.07389 Eigenvalues --- 0.07556 0.08469 0.09380 0.11214 0.12730 Eigenvalues --- 0.14808 0.15617 0.15836 0.15933 0.15969 Eigenvalues --- 0.15993 0.16004 0.16006 0.16016 0.16092 Eigenvalues --- 0.16201 0.16379 0.18549 0.20942 0.22035 Eigenvalues --- 0.22386 0.22998 0.23214 0.23479 0.23773 Eigenvalues --- 0.23917 0.24043 0.24276 0.24736 0.24994 Eigenvalues --- 0.25160 0.25223 0.25293 0.25807 0.26345 Eigenvalues --- 0.27399 0.28251 0.31692 0.33135 0.34302 Eigenvalues --- 0.34433 0.34699 0.34980 0.35227 0.35322 Eigenvalues --- 0.35358 0.35389 0.35443 0.35541 0.35693 Eigenvalues --- 0.35842 0.35950 0.36263 0.36579 0.39078 Eigenvalues --- 0.39726 0.40749 0.41124 0.41756 0.42372 Eigenvalues --- 0.42993 0.43570 0.44811 0.45534 0.45639 Eigenvalues --- 0.46528 0.46680 0.46717 0.47199 0.48538 Eigenvalues --- 0.49049 0.50353 0.51500 0.51967 0.52193 Eigenvalues --- 0.53483 0.53946 0.54243 0.55422 0.57168 Eigenvalues --- 0.59820 0.65789 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.89670563D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.86486152D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00000 0.00000 0.00000 0.00000 3.34938 R2 3.17966 -0.00000 0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 -0.00000 0.00000 0.00000 0.00000 2.54919 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.82754 0.00000 0.00000 0.00000 0.00000 1.82754 R6 2.66082 -0.00000 0.00000 0.00000 0.00000 2.66082 R7 2.56882 0.00000 0.00000 0.00000 0.00000 2.56882 R8 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R9 2.55577 -0.00000 0.00000 -0.00000 -0.00000 2.55577 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.54519 -0.00000 0.00000 -0.00000 -0.00000 2.54519 R12 2.72483 0.00000 0.00000 -0.00000 -0.00000 2.72483 R13 2.53791 -0.00000 0.00000 0.00000 0.00000 2.53791 R14 2.52648 0.00000 0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 -0.00000 0.00000 -0.00000 -0.00000 2.19738 R16 2.04438 0.00000 0.00000 0.00000 0.00000 2.04438 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.93017 0.00000 0.00000 0.00000 0.00000 2.93017 R19 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95466 -0.00000 0.00000 -0.00000 -0.00000 2.95466 R22 2.79534 -0.00000 0.00000 0.00000 0.00000 2.79534 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 0.00000 0.00000 0.00000 0.00000 2.63853 R25 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R26 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 -0.00000 0.00000 -0.00000 -0.00000 2.63840 R28 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R29 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R30 2.58899 -0.00000 0.00000 -0.00000 -0.00000 2.58899 R31 2.60946 0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R33 2.65876 0.00000 0.00000 -0.00000 -0.00000 2.65876 R34 2.04426 0.00000 0.00000 -0.00000 -0.00000 2.04426 R35 2.78017 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1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15144 -0.00000 0.00000 -0.00000 -0.00000 2.15144 A11 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A12 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A13 2.21619 -0.00000 0.00000 -0.00000 -0.00000 2.21619 A14 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 0.00000 0.00000 0.00000 0.00000 1.95749 A16 1.87879 -0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A18 1.92160 -0.00000 0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 -0.00000 0.00000 0.00000 0.00000 1.88481 A20 1.91358 0.00000 0.00000 -0.00000 -0.00000 1.91358 A21 1.83569 -0.00000 0.00000 -0.00000 -0.00000 1.83569 A22 1.95616 -0.00000 0.00000 -0.00000 -0.00000 1.95616 A23 1.95673 0.00000 0.00000 -0.00000 -0.00000 1.95673 A24 1.93394 0.00000 0.00000 -0.00000 -0.00000 1.93394 A25 1.93083 -0.00000 0.00000 -0.00000 -0.00000 1.93083 A26 1.85235 -0.00000 0.00000 0.00000 0.00000 1.85235 A27 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A29 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 A30 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A31 2.13729 0.00000 0.00000 -0.00000 -0.00000 2.13729 A32 2.07131 -0.00000 0.00000 0.00000 0.00000 2.07131 A33 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 A34 2.08970 -0.00000 0.00000 -0.00000 -0.00000 2.08970 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A37 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A38 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A39 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A40 2.04529 -0.00000 0.00000 -0.00000 -0.00000 2.04529 A41 2.08450 0.00000 0.00000 0.00000 0.00000 2.08450 A42 2.15280 0.00000 0.00000 -0.00000 -0.00000 2.15280 A43 2.22981 0.00000 0.00000 -0.00000 -0.00000 2.22981 A44 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 A45 2.01197 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2.09511 A64 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A65 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A66 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A67 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08827 A68 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A71 2.07977 -0.00000 0.00000 0.00000 0.00000 2.07977 A72 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A73 3.14198 -0.00000 0.00000 0.00000 0.00000 3.14198 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00687 -0.00000 0.00000 -0.00000 -0.00000 -0.00687 D2 3.08037 -0.00000 0.00000 -0.00000 -0.00000 3.08037 D3 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D4 3.13678 0.00000 0.00000 -0.00000 -0.00000 3.13678 D5 -2.88455 -0.00000 0.00000 -0.00000 -0.00000 -2.88456 D6 -0.78180 -0.00000 0.00000 -0.00001 -0.00001 -0.78180 D7 1.29933 0.00000 0.00000 -0.00000 -0.00000 1.29933 D8 0.00206 -0.00000 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0.00000 0.01012 D27 -3.07948 0.00000 0.00000 0.00000 0.00000 -3.07948 D28 -0.00880 0.00000 0.00000 -0.00000 -0.00000 -0.00880 D29 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D30 1.14141 0.00000 0.00000 -0.00000 -0.00000 1.14141 D31 -0.97593 0.00000 0.00000 0.00000 0.00000 -0.97593 D32 -3.02545 0.00000 0.00000 -0.00000 -0.00000 -3.02545 D33 -3.05021 -0.00000 0.00000 -0.00000 -0.00000 -3.05021 D34 1.11564 0.00000 0.00000 0.00000 0.00000 1.11564 D35 -0.93388 0.00000 0.00000 -0.00000 -0.00000 -0.93388 D36 -0.96141 -0.00000 0.00000 -0.00000 -0.00000 -0.96141 D37 -3.07875 -0.00000 0.00000 0.00000 0.00000 -3.07875 D38 1.15492 0.00000 0.00000 -0.00000 -0.00000 1.15491 D39 -0.04185 -0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12986 -0.00000 0.00000 -0.00000 -0.00000 -3.12986 D41 2.00288 -0.00000 0.00000 -0.00000 -0.00000 2.00288 D42 -1.08513 -0.00000 0.00000 -0.00000 -0.00000 -1.08513 D43 -2.18332 -0.00000 0.00000 -0.00000 -0.00000 -2.18332 D44 1.01186 -0.00000 0.00000 -0.00000 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-3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08193 0.00000 0.00000 -0.00000 -0.00000 0.08193 D65 0.08130 0.00000 0.00000 -0.00000 -0.00000 0.08130 D66 -3.01029 0.00000 0.00000 -0.00000 -0.00000 -3.01029 D67 -0.03586 0.00000 0.00000 0.00000 0.00000 -0.03586 D68 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D69 3.06528 0.00000 0.00000 0.00000 0.00000 3.06528 D70 -0.03826 -0.00000 0.00000 -0.00000 -0.00000 -0.03826 D71 0.07702 0.00000 0.00000 -0.00001 -0.00001 0.07701 D72 -3.12351 0.00000 0.00000 -0.00001 -0.00001 -3.12352 D73 -3.06772 0.00000 0.00000 -0.00000 -0.00000 -3.06772 D74 0.01493 0.00000 0.00000 -0.00000 -0.00000 0.01493 D75 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D76 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D77 -3.13078 -0.00000 0.00000 0.00001 0.00001 -3.13077 D78 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D79 -3.08314 0.00000 0.00000 0.00006 0.00006 -3.08309 D80 0.05872 0.00000 0.00000 0.00006 0.00006 0.05877 D81 0.06896 0.00000 0.00000 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0.00128 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D102 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.178508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189628 5.354941 7.721906 2 9 0 -0.343014 7.430822 1.432018 3 9 0 2.933160 10.160936 4.812352 4 8 0 2.702818 5.928980 5.037030 5 1 0 1.756595 5.737620 4.979519 6 7 0 5.193960 6.071031 1.653751 7 7 0 4.919587 8.138424 2.532163 8 7 0 4.745614 7.190818 3.481328 9 7 0 1.869562 7.727542 8.747033 10 7 0 -0.082220 9.143622 15.958662 11 6 0 5.186216 7.416309 1.458728 12 6 0 4.908665 5.968542 2.939584 13 6 0 4.396789 7.547444 4.834199 14 6 0 2.891360 7.321318 5.128897 15 6 0 2.002003 8.103462 4.108136 16 6 0 1.188004 7.402466 3.212423 17 6 0 0.435628 8.118406 2.292642 18 6 0 0.421499 9.514412 2.275406 19 6 0 1.254647 10.208503 3.138687 20 6 0 2.034342 9.495970 4.011252 21 6 0 2.537991 7.843996 6.466828 22 6 0 2.189417 7.122549 7.591463 23 6 0 1.766561 5.502939 9.343716 24 6 0 1.638292 6.850058 9.728863 25 6 0 1.271953 7.319317 11.074235 26 6 0 1.091415 6.426541 12.139718 27 6 0 0.743115 6.891325 13.398383 28 6 0 0.570837 8.266454 13.607886 29 6 0 0.751191 9.168685 12.549342 30 6 0 1.098912 8.693438 11.295690 31 6 0 0.210814 8.749999 14.904478 32 1 0 5.388924 7.878419 0.501783 33 1 0 4.812383 5.058283 3.513270 34 1 0 1.161681 6.319875 3.175554 35 1 0 -0.284914 10.012347 1.610726 36 1 0 2.547347 8.921901 6.592233 37 1 0 1.621446 4.619824 9.951403 38 1 0 1.225019 5.359451 12.000412 39 1 0 0.605519 6.195798 14.218795 40 1 0 0.617761 10.232218 12.714443 41 1 0 1.239597 9.383208 10.471267 42 1 0 4.652005 8.595406 4.975217 43 1 0 4.972890 6.932397 5.529576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091280 0.000000 3 F 5.667092 5.441828 0.000000 4 O 2.793107 4.952650 4.244170 0.000000 5 H 2.802615 4.456462 4.580171 0.967091 0.000000 6 N 6.808914 5.705811 5.640505 4.203872 4.794515 7 N 6.491062 5.422729 3.638091 4.008749 4.664540 8 N 5.280721 5.491030 3.725348 2.861024 3.645627 9 N 2.604335 7.648070 4.747037 4.206335 4.262243 10 N 9.346633 14.629596 11.591707 11.720597 11.641464 11 C 7.242663 5.529313 4.884263 4.602570 5.193867 12 C 5.535366 5.656072 4.998604 3.044110 3.761676 13 C 4.244701 5.835595 2.995501 2.351617 3.204248 14 C 3.329079 4.913256 2.857512 1.408046 1.953998 15 C 4.544107 3.621209 2.365623 2.466243 2.533129 16 C 5.052825 2.348332 3.635175 2.791955 2.493518 17 C 6.339571 1.348973 4.093718 4.179163 3.825232 18 C 7.077559 2.374263 3.628020 5.068166 4.833101 19 C 6.740709 3.630530 2.370827 4.900533 4.861009 20 C 5.562481 4.070516 1.375432 3.771272 3.891000 21 C 2.809266 5.815515 2.874310 2.395574 2.694344 22 C 1.772414 6.666859 4.184305 2.865888 2.987912 23 C 1.682604 8.412016 6.602360 4.427825 4.370515 24 C 2.562659 8.549883 6.067180 4.898459 4.879323 25 C 3.992369 9.777162 7.074290 6.358322 6.315236 26 C 4.676694 10.849932 8.427813 7.300162 7.223956 27 C 6.056011 12.027661 9.444924 8.641688 8.557772 28 C 6.763294 12.238675 9.302206 9.136120 9.069164 29 C 6.318060 11.305413 8.099788 8.410670 8.371695 30 C 5.010704 10.048153 6.895773 7.027486 7.004529 31 C 8.187275 13.548216 10.547651 10.561002 10.486596 32 H 8.290574 5.824156 5.460921 5.619959 6.150362 33 H 4.967844 6.044722 5.590721 2.744125 3.456765 34 H 4.759947 2.556996 4.535526 2.448060 1.986764 35 H 8.072256 2.588355 4.541859 6.110646 5.812901 36 H 3.758634 6.099616 2.202733 3.376448 3.655924 37 H 2.415343 9.183722 7.670356 5.199454 5.097781 38 H 4.385898 10.883026 8.811368 7.141214 7.051137 39 H 6.739882 12.881253 10.470024 9.422031 9.321970 40 H 7.154301 11.664648 8.234634 9.044777 9.018171 41 H 4.968750 9.382137 5.957880 6.603305 6.611875 42 H 4.910012 6.233837 2.330630 3.303480 4.068214 43 H 3.878302 6.730323 3.885662 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006890 6.935134 6.023902 0.000000 10 N 15.553436 14.363125 13.520551 7.604100 0.000000 11 C 1.359363 1.320910 2.082278 8.013516 15.523792 12 C 1.321084 2.207827 1.346859 6.786507 14.299876 13 C 3.595904 2.433504 1.441916 4.661500 12.098057 14 C 4.352221 3.394760 2.483903 3.781533 11.377468 15 C 4.510362 3.316204 2.958582 4.655988 12.077289 16 C 4.499985 3.863820 3.574030 5.585884 12.927169 17 C 5.219354 4.490397 4.566111 6.623299 13.714202 18 C 5.917746 4.710846 5.054830 6.868169 13.697544 19 C 5.902703 4.252633 4.627168 6.163345 12.933404 20 C 5.222183 3.515006 3.597991 5.057876 12.138559 21 C 5.776096 4.608717 3.770074 2.379011 9.932243 22 C 6.737165 5.838009 4.840663 1.343006 8.902533 23 C 8.438327 7.955163 6.789057 2.305537 7.773678 24 C 8.857601 8.013693 6.985934 1.336958 6.857915 25 C 10.280364 9.324332 8.350753 2.437141 5.386975 26 C 11.265557 10.482870 9.428946 3.715970 4.831591 27 C 12.586472 11.707814 10.698490 4.858313 3.508425 28 C 13.003633 11.899565 11.006041 5.060139 2.592693 29 C 12.167480 10.898662 10.104270 4.217251 3.509795 30 C 10.798770 9.576273 8.753317 2.832404 4.831257 31 C 14.407998 13.252198 12.388859 6.458406 1.162803 32 H 2.152137 2.100077 3.124792 8.966203 16.445341 33 H 2.151527 3.234399 2.133819 6.570952 13.983380 34 H 4.317069 4.224090 3.700894 5.789991 13.150236 35 H 6.749363 5.607805 6.063530 7.796728 14.375640 36 H 6.286543 4.767129 4.184108 2.555200 9.731073 37 H 9.149857 8.848921 7.631010 3.342153 7.710667 38 H 11.104604 10.536615 9.398047 4.075263 5.629971 39 H 13.377208 12.608027 11.550916 5.821016 3.491388 40 H 12.672647 11.250266 10.561236 4.856002 3.492846 41 H 10.215483 8.838619 8.121452 2.472057 5.649434 42 H 4.206937 2.499788 2.052641 4.766736 11.972865 43 H 3.976537 3.231382 2.076959 4.540366 11.798707 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329610 3.269956 1.550579 0.000000 15 C 4.198898 3.791052 2.563459 1.563540 0.000000 16 C 4.365929 3.996735 3.598260 2.565322 1.398675 17 C 4.874058 5.004849 4.740918 3.835403 2.397868 18 C 5.269870 5.757515 5.120480 4.364893 2.801370 19 C 5.106451 5.600782 4.452983 3.869833 2.435071 20 C 4.557924 4.674713 3.170985 2.590892 1.396249 21 C 5.681292 4.645306 2.491697 1.479229 2.432701 22 C 6.832096 5.510537 3.557462 2.568358 3.623656 23 C 8.805002 7.148602 5.606590 4.726138 5.850595 24 C 9.016847 7.587273 5.661572 4.790820 5.770259 25 C 10.382140 9.012370 6.982456 6.161942 7.048007 26 C 11.481750 9.971140 8.096452 7.293288 8.255153 27 C 12.750377 11.295566 9.334082 8.554779 9.453188 28 C 13.024073 11.743500 9.598566 8.841456 9.608332 29 C 12.072365 10.948651 8.685750 7.940787 8.599605 30 C 10.728603 9.579341 7.344397 6.566956 7.268052 31 C 14.398665 13.151616 10.971739 10.236623 10.963001 32 H 1.081841 3.133872 4.456871 5.287567 4.952540 33 H 3.149790 1.080258 2.848420 3.379632 4.186313 34 H 4.510713 3.770809 3.837180 2.794679 2.181063 35 H 6.057705 6.715020 6.195552 5.450494 3.887273 36 H 5.965174 5.257375 2.898318 2.195805 2.671700 37 H 9.625666 7.860691 6.516078 5.671624 6.813540 38 H 11.447656 9.799941 8.136464 7.337802 8.391742 39 H 13.612191 12.074324 10.211333 9.440239 10.383390 40 H 12.469612 11.495158 9.142609 8.437007 8.973085 41 H 10.033461 9.047002 6.716727 5.959918 6.535170 42 H 3.747178 3.333180 1.087771 2.178713 2.831316 43 H 4.105056 2.764272 1.092577 2.155127 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807797 2.398977 1.386057 0.000000 20 C 2.395240 2.721615 2.369550 1.370036 0.000000 21 C 3.550853 4.681779 4.983758 4.279531 3.002088 22 C 4.500797 5.669657 6.091552 5.497647 4.298266 23 C 6.444819 7.637388 8.237847 7.804280 6.667172 24 C 6.555296 7.638880 8.008333 7.406535 6.312590 25 C 7.862699 8.857446 9.108299 8.445153 7.429992 26 C 8.981000 10.012860 10.358011 9.764653 8.739707 27 C 10.208475 11.177556 11.432613 10.794753 9.826987 28 C 10.449546 11.317019 11.401964 10.669736 9.785139 29 C 9.512539 10.315162 10.285037 9.481304 8.640173 30 C 8.186192 9.045743 9.082863 8.297974 7.387972 31 C 11.809949 12.629642 12.653940 11.901709 11.069965 32 H 5.022134 5.272562 5.522456 5.429070 5.117231 33 H 4.326872 5.478163 6.377245 6.270771 5.259141 34 H 1.083538 2.131057 3.400471 3.889914 3.398162 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947101 4.857102 4.848226 3.905560 2.693361 37 H 7.303754 8.503109 9.182472 8.819353 7.696277 38 H 9.022418 10.123032 10.605899 10.101701 9.032855 39 H 11.087631 12.081325 12.397242 11.802201 10.822505 40 H 9.930813 10.635567 10.465527 9.596941 8.848407 41 H 7.524414 8.314805 8.237635 7.378893 6.509695 42 H 4.065692 5.020117 5.102032 4.185328 2.931280 43 H 4.462681 5.698343 6.162109 5.502232 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380867 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224066 1.406955 0.000000 25 C 4.806905 3.606960 2.557061 1.471201 0.000000 26 C 6.023574 4.730398 3.021008 2.508120 1.401748 27 C 7.223269 5.988787 4.406289 3.777356 2.421675 28 C 7.419088 6.334482 5.220145 4.265261 2.794283 29 C 6.476452 5.552993 4.974406 3.757404 2.422250 30 C 5.109835 4.168716 3.799374 2.478694 1.402567 31 C 8.799463 7.748784 6.624638 5.695126 4.224172 32 H 6.611411 7.814841 9.846025 10.013180 11.359524 33 H 4.653661 5.269991 6.593092 7.205478 8.649573 34 H 3.879389 4.604431 6.251360 6.591974 7.962425 35 H 6.020985 7.088192 9.183815 8.922048 9.961639 36 H 1.085216 2.089077 4.457532 3.867475 4.927804 37 H 4.835039 3.486480 1.081773 2.241373 2.944514 38 H 6.206240 4.845349 2.715122 2.748206 2.168198 39 H 8.157451 6.876709 5.059097 4.653404 3.405097 40 H 6.958705 6.195568 5.920103 4.625384 3.406353 41 H 4.482246 3.782328 4.074991 2.669638 2.150410 42 H 2.694175 3.883091 6.080538 5.892865 7.088807 43 H 2.763728 3.469187 5.183779 5.362866 6.677566 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430495 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490719 13.743368 13.969053 12.973705 11.643748 33 H 9.493859 10.845942 11.409835 10.725637 9.357900 34 H 8.965075 10.247341 10.628820 9.805720 8.460163 35 H 11.207674 12.237094 12.153694 11.019918 9.871830 36 H 6.254691 7.328177 7.318168 6.226896 4.926730 37 H 2.886847 4.220528 5.269872 5.310251 4.321398 38 H 1.084407 2.129130 3.385645 3.877642 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398171 3.876078 3.395991 2.145450 1.084089 42 H 8.289262 9.441030 9.554429 8.538875 7.251377 43 H 7.682169 8.933689 9.296067 8.491222 7.166383 31 32 33 34 35 31 C 0.000000 32 H 15.330039 0.000000 33 H 12.828205 4.165888 0.000000 34 H 12.015712 5.239054 3.877279 0.000000 35 H 13.362751 6.162454 7.358320 4.263294 0.000000 36 H 8.636109 6.801249 5.434882 4.512683 5.833197 37 H 6.601605 10.682118 7.198881 7.000978 10.113378 38 H 4.577994 12.486063 9.219082 8.877193 11.483681 39 H 2.673929 14.624246 11.558543 11.057933 13.203118 40 H 2.675600 13.321164 11.358963 10.324373 11.142517 41 H 4.594857 10.902839 8.937757 7.913123 9.012721 42 H 10.878342 4.590068 3.830699 4.538633 6.140089 43 H 10.670981 5.132908 2.757455 4.521274 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609690 2.214191 0.000000 39 H 8.328673 4.661163 2.450404 0.000000 40 H 6.551465 6.335672 4.962103 4.307658 0.000000 41 H 4.119456 4.806859 4.304546 4.960403 2.477768 42 H 2.674121 7.053508 8.459847 10.371881 8.879747 43 H 3.312193 6.011051 7.641493 9.752899 9.026532 41 42 43 41 H 0.000000 42 H 6.517034 0.000000 43 H 6.660650 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): 0.3149440 0.0583569 0.0551878 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6114723490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= -0.000054 0.000031 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1268 289. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1944 1817. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000574 -0.000000060 -0.000000175 2 9 -0.000001416 0.000001225 0.000000605 3 9 0.000000370 -0.000000120 -0.000000017 4 8 -0.000001076 -0.000000080 -0.000000234 5 1 -0.000001073 0.000000272 -0.000000030 6 7 -0.000001785 -0.000000668 -0.000000808 7 7 -0.000000948 -0.000000600 -0.000000692 8 7 -0.000000924 -0.000000669 -0.000000661 9 7 0.000000491 -0.000000053 0.000000070 10 7 0.000002770 0.000000164 0.000000695 11 6 -0.000001397 -0.000000666 -0.000000743 12 6 -0.000001629 -0.000000723 -0.000000847 13 6 -0.000000527 -0.000000613 -0.000000538 14 6 -0.000000509 -0.000000133 -0.000000204 15 6 -0.000000527 0.000000253 0.000000069 16 6 -0.000000954 0.000000596 0.000000247 17 6 -0.000000973 0.000000852 0.000000461 18 6 -0.000000498 0.000000939 0.000000556 19 6 -0.000000000 0.000000631 0.000000435 20 6 -0.000000080 0.000000215 0.000000154 21 6 -0.000000022 -0.000000074 -0.000000066 22 6 0.000000002 -0.000000062 -0.000000043 23 6 -0.000000088 -0.000000004 -0.000000055 24 6 0.000000459 -0.000000009 0.000000101 25 6 0.000000921 0.000000016 0.000000207 26 6 0.000000893 0.000000010 0.000000169 27 6 0.000001356 0.000000011 0.000000302 28 6 0.000001888 0.000000108 0.000000473 29 6 0.000001963 0.000000111 0.000000441 30 6 0.000001478 0.000000061 0.000000351 31 6 0.000002386 0.000000098 0.000000509 32 1 -0.000001492 -0.000000667 -0.000000768 33 1 -0.000001712 -0.000000665 -0.000000830 34 1 -0.000001363 0.000000604 0.000000161 35 1 -0.000000489 0.000001204 0.000000769 36 1 0.000000382 -0.000000125 -0.000000003 37 1 -0.000000276 -0.000000017 -0.000000078 38 1 0.000000488 -0.000000015 0.000000091 39 1 0.000001326 0.000000031 0.000000287 40 1 0.000002357 0.000000131 0.000000564 41 1 0.000001506 0.000000070 0.000000365 42 1 -0.000000142 -0.000000723 -0.000000556 43 1 -0.000000563 -0.000000857 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002770 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000019 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= -2.46D-11 DEPred=-3.18D-12 R= 7.73D+00 Trust test= 7.73D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00339 0.00455 0.00635 0.01074 Eigenvalues --- 0.01164 0.01472 0.01517 0.01698 0.01786 Eigenvalues --- 0.01808 0.01830 0.01872 0.02015 0.02062 Eigenvalues --- 0.02065 0.02126 0.02130 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02208 0.02224 Eigenvalues --- 0.02294 0.02383 0.02417 0.02481 0.02498 Eigenvalues --- 0.02534 0.03833 0.04193 0.04811 0.05115 Eigenvalues --- 0.05500 0.06272 0.06669 0.07111 0.07392 Eigenvalues --- 0.07549 0.08469 0.09383 0.11228 0.12730 Eigenvalues --- 0.14823 0.15623 0.15843 0.15934 0.15969 Eigenvalues --- 0.15994 0.16005 0.16006 0.16016 0.16090 Eigenvalues --- 0.16201 0.16390 0.18529 0.20967 0.22034 Eigenvalues --- 0.22387 0.23000 0.23208 0.23471 0.23774 Eigenvalues --- 0.23923 0.24055 0.24280 0.24743 0.24997 Eigenvalues --- 0.25159 0.25226 0.25292 0.25808 0.26356 Eigenvalues --- 0.27408 0.28245 0.31672 0.33161 0.34311 Eigenvalues --- 0.34428 0.34700 0.34981 0.35227 0.35323 Eigenvalues --- 0.35358 0.35389 0.35442 0.35542 0.35698 Eigenvalues --- 0.35845 0.35954 0.36260 0.36570 0.39097 Eigenvalues --- 0.39747 0.40683 0.41120 0.41748 0.42374 Eigenvalues --- 0.43011 0.43624 0.44835 0.45539 0.45646 Eigenvalues --- 0.46534 0.46688 0.46730 0.47221 0.48555 Eigenvalues --- 0.49046 0.50255 0.51489 0.51945 0.52191 Eigenvalues --- 0.53477 0.53938 0.54251 0.55401 0.57192 Eigenvalues --- 0.59820 0.65821 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.21070319D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27344 0.72656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 -0.00000 -0.00000 0.00000 -0.00000 3.34938 R2 3.17966 -0.00000 0.00000 -0.00000 0.00000 3.17966 R3 2.54919 0.00000 -0.00000 -0.00000 -0.00000 2.54919 R4 2.59919 0.00000 -0.00000 0.00000 -0.00000 2.59919 R5 1.82754 -0.00000 -0.00000 0.00000 -0.00000 1.82754 R6 2.66082 0.00000 -0.00000 0.00000 -0.00000 2.66082 R7 2.56882 0.00000 -0.00000 0.00000 -0.00000 2.56882 R8 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R9 2.55577 0.00000 0.00000 -0.00000 0.00000 2.55577 R10 2.49616 -0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.54519 0.00000 0.00000 -0.00000 -0.00000 2.54519 R12 2.72483 0.00000 0.00000 0.00000 0.00000 2.72483 R13 2.53791 -0.00000 -0.00000 -0.00000 -0.00000 2.53791 R14 2.52648 -0.00000 0.00000 0.00000 0.00000 2.52648 R15 2.19738 0.00000 0.00000 -0.00000 0.00000 2.19738 R16 2.04438 -0.00000 -0.00000 0.00000 -0.00000 2.04438 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.93017 -0.00000 -0.00000 -0.00000 -0.00000 2.93017 R19 2.05559 -0.00000 -0.00000 0.00000 -0.00000 2.05559 R20 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R21 2.95466 -0.00000 0.00000 -0.00000 0.00000 2.95466 R22 2.79534 -0.00000 -0.00000 -0.00000 -0.00000 2.79534 R23 2.64311 -0.00000 0.00000 -0.00000 0.00000 2.64311 R24 2.63853 -0.00000 -0.00000 0.00000 0.00000 2.63853 R25 2.62164 -0.00000 -0.00000 0.00000 -0.00000 2.62164 R26 2.04759 -0.00000 0.00000 -0.00000 0.00000 2.04759 R27 2.63840 0.00000 0.00000 -0.00000 0.00000 2.63840 R28 2.61927 0.00000 -0.00000 -0.00000 -0.00000 2.61927 R29 2.06037 0.00000 -0.00000 0.00000 0.00000 2.06037 R30 2.58899 0.00000 0.00000 -0.00000 0.00000 2.58899 R31 2.60946 -0.00000 0.00000 -0.00000 0.00000 2.60946 R32 2.05076 -0.00000 -0.00000 0.00000 0.00000 2.05076 R33 2.65876 -0.00000 0.00000 0.00000 0.00000 2.65876 R34 2.04426 -0.00000 0.00000 0.00000 0.00000 2.04426 R35 2.78017 0.00000 0.00000 -0.00000 0.00000 2.78017 R36 2.64892 -0.00000 -0.00000 0.00000 0.00000 2.64892 R37 2.65047 -0.00000 0.00000 -0.00000 0.00000 2.65047 R38 2.61955 -0.00000 -0.00000 0.00000 -0.00000 2.61955 R39 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R40 2.64869 0.00000 0.00000 -0.00000 -0.00000 2.64869 R41 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R42 2.65038 0.00000 0.00000 -0.00000 -0.00000 2.65038 R43 2.70210 -0.00000 -0.00000 -0.00000 -0.00000 2.70210 R44 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55398 -0.00000 0.00000 0.00000 0.00000 1.55398 A2 1.90769 0.00000 0.00000 -0.00000 0.00000 1.90769 A3 1.78768 0.00000 0.00000 -0.00000 0.00000 1.78768 A4 1.78570 -0.00000 -0.00000 0.00000 -0.00000 1.78570 A5 1.91557 0.00000 0.00000 -0.00000 0.00000 1.91557 A6 2.11332 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95781 0.00000 0.00000 -0.00000 0.00000 1.95781 A9 2.01040 0.00000 0.00000 -0.00000 0.00000 2.01040 A10 2.15144 -0.00000 0.00000 -0.00000 0.00000 2.15144 A11 2.12132 -0.00000 -0.00000 0.00000 -0.00000 2.12132 A12 1.92542 -0.00000 -0.00000 0.00000 -0.00000 1.92542 A13 2.21619 0.00000 0.00000 0.00000 0.00000 2.21619 A14 2.14158 0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 -0.00000 -0.00000 0.00000 -0.00000 1.95749 A16 1.87879 0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A18 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A19 1.88481 0.00000 -0.00000 0.00000 -0.00000 1.88481 A20 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A21 1.83569 0.00000 0.00000 -0.00000 0.00000 1.83569 A22 1.95616 -0.00000 0.00000 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0.00000 -3.12986 D41 2.00288 0.00000 0.00000 -0.00000 0.00000 2.00288 D42 -1.08513 0.00000 0.00000 -0.00000 0.00000 -1.08513 D43 -2.18332 0.00000 0.00000 -0.00000 0.00000 -2.18332 D44 1.01185 0.00000 0.00000 -0.00000 0.00000 1.01186 D45 0.11273 -0.00000 -0.00001 0.00000 -0.00001 0.11272 D46 -3.02568 -0.00000 -0.00000 0.00000 -0.00000 -3.02568 D47 -1.93034 -0.00000 -0.00001 0.00000 -0.00001 -1.93035 D48 1.21444 -0.00000 -0.00000 0.00000 -0.00000 1.21444 D49 2.25384 -0.00000 -0.00001 0.00000 -0.00001 2.25383 D50 -0.88457 -0.00000 -0.00000 0.00000 -0.00000 -0.88457 D51 -3.11165 -0.00000 -0.00000 0.00000 -0.00000 -3.11165 D52 -0.02672 -0.00000 -0.00000 0.00000 -0.00000 -0.02672 D53 -0.02146 -0.00000 0.00000 -0.00000 0.00000 -0.02146 D54 3.06347 0.00000 -0.00000 0.00000 0.00000 3.06347 D55 0.05210 0.00000 0.00000 -0.00000 0.00000 0.05210 D56 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D57 -3.03690 0.00000 0.00000 0.00000 0.00000 -3.03690 D58 0.06743 0.00000 0.00000 0.00000 0.00000 0.06743 D59 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D60 -0.05139 0.00000 -0.00000 -0.00000 -0.00000 -0.05139 D61 0.05176 -0.00000 0.00000 -0.00000 0.00000 0.05176 D62 -3.13849 -0.00000 -0.00000 -0.00000 -0.00000 -3.13849 D63 -3.10966 0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08193 0.00000 0.00000 0.00000 0.00000 0.08193 D65 0.08130 0.00000 0.00000 0.00000 0.00000 0.08130 D66 -3.01029 0.00000 0.00000 0.00000 0.00000 -3.01029 D67 -0.03586 -0.00000 -0.00000 0.00000 -0.00000 -0.03586 D68 3.05330 -0.00000 -0.00000 -0.00000 -0.00000 3.05330 D69 3.06528 -0.00000 -0.00000 -0.00000 -0.00000 3.06528 D70 -0.03826 0.00000 0.00000 -0.00000 -0.00000 -0.03826 D71 0.07701 -0.00000 0.00000 0.00000 0.00000 0.07701 D72 -3.12352 -0.00000 0.00001 -0.00000 0.00001 -3.12352 D73 -3.06772 -0.00000 0.00000 0.00000 0.00000 -3.06772 D74 0.01493 -0.00000 0.00000 0.00000 0.00000 0.01493 D75 0.00346 0.00000 -0.00000 0.00000 -0.00000 0.00346 D76 3.13511 -0.00000 -0.00000 0.00000 -0.00000 3.13511 D77 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-0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D97 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D98 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D99 0.00128 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00016 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14066 -0.00000 -0.00000 0.00000 -0.00000 3.14066 D105 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 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 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.659010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189647 5.354939 7.721910 2 9 0 -0.343028 7.430803 1.432040 3 9 0 2.933156 10.160935 4.812349 4 8 0 2.702837 5.928979 5.037033 5 1 0 1.756614 5.737613 4.979523 6 7 0 5.193960 6.071043 1.653741 7 7 0 4.919581 8.138435 2.532155 8 7 0 4.745617 7.190828 3.481320 9 7 0 1.869570 7.727540 8.747033 10 7 0 -0.082238 9.143629 15.958653 11 6 0 5.186208 7.416321 1.458718 12 6 0 4.908671 5.968553 2.939575 13 6 0 4.396797 7.547452 4.834193 14 6 0 2.891371 7.321318 5.128899 15 6 0 2.002004 8.103456 4.108141 16 6 0 1.188002 7.402455 3.212435 17 6 0 0.435617 8.118392 2.292658 18 6 0 0.421481 9.514397 2.275421 19 6 0 1.254632 10.208493 3.138696 20 6 0 2.034336 9.495964 4.011256 21 6 0 2.538003 7.843994 6.466830 22 6 0 2.189430 7.122547 7.591465 23 6 0 1.766574 5.502937 9.343719 24 6 0 1.638299 6.850057 9.728864 25 6 0 1.271954 7.319317 11.074234 26 6 0 1.091366 6.426539 12.139707 27 6 0 0.743062 6.891325 13.398370 28 6 0 0.570829 8.266458 13.607880 29 6 0 0.751232 9.168691 12.549347 30 6 0 1.098957 8.693442 11.295697 31 6 0 0.210800 8.750005 14.904471 32 1 0 5.388909 7.878433 0.501773 33 1 0 4.812396 5.058293 3.513260 34 1 0 1.161684 6.319864 3.175567 35 1 0 -0.284939 10.012329 1.610746 36 1 0 2.547357 8.921900 6.592234 37 1 0 1.621464 4.619822 9.951406 38 1 0 1.224932 5.359444 12.000394 39 1 0 0.605426 6.195796 14.218773 40 1 0 0.617837 10.232228 12.714454 41 1 0 1.239680 9.383213 10.471282 42 1 0 4.652008 8.595415 4.975209 43 1 0 4.972905 6.932408 5.529567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091271 0.000000 3 F 5.667093 5.441828 0.000000 4 O 2.793107 4.952650 4.244170 0.000000 5 H 2.802614 4.456459 4.580172 0.967091 0.000000 6 N 6.808919 5.705815 5.640501 4.203873 4.794512 7 N 6.491067 5.422734 3.638086 4.008749 4.664539 8 N 5.280727 5.491033 3.725344 2.861024 3.645626 9 N 2.604335 7.648057 4.747037 4.206335 4.262242 10 N 9.346634 14.629569 11.591705 11.720597 11.641461 11 C 7.242668 5.529319 4.884258 4.602571 5.193866 12 C 5.535372 5.656074 4.998600 3.044109 3.761673 13 C 4.244707 5.835597 2.995499 2.351617 3.204248 14 C 3.329079 4.913256 2.857512 1.408046 1.953998 15 C 4.544103 3.621209 2.365623 2.466244 2.533128 16 C 5.052818 2.348332 3.635175 2.791955 2.493515 17 C 6.339563 1.348973 4.093718 4.179163 3.825230 18 C 7.077552 2.374264 3.628020 5.068166 4.833099 19 C 6.740704 3.630530 2.370827 4.900533 4.861008 20 C 5.562478 4.070516 1.375432 3.771272 3.890999 21 C 2.809266 5.815511 2.874311 2.395574 2.694345 22 C 1.772414 6.666850 4.184306 2.865888 2.987911 23 C 1.682604 8.412001 6.602361 4.427826 4.370512 24 C 2.562659 8.549866 6.067181 4.898459 4.879321 25 C 3.992369 9.777142 7.074291 6.358322 6.315234 26 C 4.676695 10.849893 8.427816 7.300163 7.223947 27 C 6.056012 12.027621 9.444925 8.641688 8.557764 28 C 6.763295 12.238650 9.302205 9.136120 9.069162 29 C 6.318061 11.305405 8.099783 8.410670 8.371698 30 C 5.010704 10.048150 6.895769 7.027486 7.004534 31 C 8.187276 13.548189 10.547648 10.561002 10.486593 32 H 8.290578 5.824163 5.460916 5.619960 6.150360 33 H 4.967851 6.044723 5.590718 2.744124 3.456762 34 H 4.759940 2.556996 4.535526 2.448061 1.986760 35 H 8.072247 2.588355 4.541859 6.110646 5.812899 36 H 3.758634 6.099614 2.202735 3.376448 3.655926 37 H 2.415343 9.183705 7.670357 5.199454 5.097778 38 H 4.385900 10.882974 8.811375 7.141216 7.051122 39 H 6.739883 12.881202 10.470027 9.422031 9.321958 40 H 7.154301 11.664653 8.234626 9.044776 9.018178 41 H 4.968750 9.382152 5.957872 6.603304 6.611887 42 H 4.910017 6.233840 2.330628 3.303480 4.068214 43 H 3.878311 6.730325 3.885661 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006893 6.935136 6.023906 0.000000 10 N 15.553442 14.363129 13.520557 7.604099 0.000000 11 C 1.359363 1.320910 2.082279 8.013518 15.523795 12 C 1.321084 2.207827 1.346859 6.786512 14.299884 13 C 3.595904 2.433504 1.441916 4.661505 12.098064 14 C 4.352220 3.394760 2.483903 3.781533 11.377467 15 C 4.510362 3.316204 2.958582 4.655982 12.077278 16 C 4.499987 3.863823 3.574033 5.585874 12.927152 17 C 5.219356 4.490401 4.566114 6.623288 13.714179 18 C 5.917746 4.710848 5.054831 6.868157 13.697520 19 C 5.902702 4.252633 4.627167 6.163337 12.933386 20 C 5.222181 3.515005 3.597990 5.057871 12.138547 21 C 5.776096 4.608717 3.770074 2.379011 9.932242 22 C 6.737168 5.838011 4.840666 1.343006 8.902532 23 C 8.438334 7.955168 6.789064 2.305537 7.773680 24 C 8.857607 8.013698 6.985940 1.336958 6.857915 25 C 10.280370 9.324336 8.350760 2.437141 5.386975 26 C 11.265573 10.482885 9.428964 3.715971 4.831591 27 C 12.586487 11.707827 10.698506 4.858313 3.508425 28 C 13.003640 11.899569 11.006047 5.060138 2.592693 29 C 12.167477 10.898656 10.104266 4.217249 3.509796 30 C 10.798766 9.576266 8.753312 2.832402 4.831257 31 C 14.408004 13.252202 12.388866 6.458405 1.162803 32 H 2.152137 2.100077 3.124792 8.966205 16.445343 33 H 2.151527 3.234399 2.133819 6.570957 13.983391 34 H 4.317073 4.224095 3.700898 5.789982 13.150220 35 H 6.749364 5.607808 6.063532 7.796715 14.375610 36 H 6.286541 4.767128 4.184106 2.555200 9.731071 37 H 9.149864 8.848927 7.631017 3.342153 7.710671 38 H 11.104629 10.536640 9.398075 4.075266 5.629970 39 H 13.377229 12.608046 11.550938 5.821017 3.491388 40 H 12.672637 11.250253 10.561224 4.855999 3.492847 41 H 10.215471 8.838602 8.121436 2.472054 5.649434 42 H 4.206937 2.499788 2.052641 4.766741 11.972872 43 H 3.976537 3.231382 2.076959 4.540375 11.798720 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329610 3.269955 1.550579 0.000000 15 C 4.198898 3.791051 2.563459 1.563541 0.000000 16 C 4.365932 3.996736 3.598261 2.565323 1.398675 17 C 4.874061 5.004849 4.740920 3.835403 2.397868 18 C 5.269872 5.757515 5.120481 4.364893 2.801370 19 C 5.106451 5.600781 4.452983 3.869833 2.435071 20 C 4.557922 4.674711 3.170985 2.590892 1.396249 21 C 5.681291 4.645307 2.491698 1.479229 2.432699 22 C 6.832098 5.510540 3.557466 2.568359 3.623652 23 C 8.805008 7.148610 5.606598 4.726138 5.850589 24 C 9.016852 7.587280 5.661579 4.790820 5.770252 25 C 10.382145 9.012377 6.982464 6.161942 7.047999 26 C 11.481765 9.971158 8.096472 7.293290 8.255141 27 C 12.750390 11.295583 9.334099 8.554781 9.453176 28 C 13.024077 11.743508 9.598573 8.841456 9.608323 29 C 12.072360 10.948649 8.685746 7.940784 8.599600 30 C 10.728598 9.579338 7.344391 6.566954 7.268049 31 C 14.398669 13.151624 10.971746 10.236622 10.962991 32 H 1.081841 3.133872 4.456871 5.287567 4.952540 33 H 3.149790 1.080258 2.848420 3.379631 4.186311 34 H 4.510719 3.770812 3.837183 2.794680 2.181063 35 H 6.057707 6.715020 6.195553 5.450494 3.887273 36 H 5.965172 5.257374 2.898318 2.195805 2.671699 37 H 9.625671 7.860698 6.516085 5.671624 6.813535 38 H 11.447680 9.799969 8.136495 7.337807 8.391727 39 H 13.612209 12.074348 10.211357 9.440242 10.383375 40 H 12.469600 11.495149 9.142597 8.437003 8.973083 41 H 10.033447 9.046989 6.716710 5.959913 6.535172 42 H 3.747178 3.333180 1.087771 2.178712 2.831316 43 H 4.105056 2.764273 1.092577 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807798 2.398977 1.386057 0.000000 20 C 2.395240 2.721615 2.369549 1.370036 0.000000 21 C 3.550851 4.681776 4.983755 4.279529 3.002087 22 C 4.500790 5.669649 6.091545 5.497642 4.298263 23 C 6.444808 7.637375 8.237835 7.804271 6.667167 24 C 6.555284 7.638866 8.008319 7.406525 6.312584 25 C 7.862686 8.857429 9.108281 8.445141 7.429985 26 C 8.980976 10.012829 10.357980 9.764632 8.739696 27 C 10.208452 11.177524 11.432581 10.794731 9.826975 28 C 10.449530 11.316999 11.401942 10.669720 9.785129 29 C 9.512533 10.315155 10.285029 9.481296 8.640166 30 C 8.186190 9.045740 9.082859 8.297969 7.387968 31 C 11.809933 12.629620 12.653916 11.901691 11.069954 32 H 5.022138 5.272567 5.522459 5.429069 5.117229 33 H 4.326872 5.478163 6.377244 6.270769 5.259138 34 H 1.083538 2.131056 3.400471 3.889915 3.398163 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947100 4.857100 4.848224 3.905558 2.693360 37 H 7.303743 8.503096 9.182460 8.819344 7.696272 38 H 9.022387 10.122990 10.605860 10.101676 9.032843 39 H 11.087601 12.081284 12.397202 11.802174 10.822491 40 H 9.930814 10.635570 10.465527 9.596938 8.848402 41 H 7.524422 8.314817 8.237645 7.378898 6.509695 42 H 4.065694 5.020118 5.102034 4.185328 2.931280 43 H 4.462683 5.698344 6.162110 5.502232 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380867 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224066 1.406955 0.000000 25 C 4.806905 3.606960 2.557062 1.471202 0.000000 26 C 6.023577 4.730399 3.021009 2.508120 1.401748 27 C 7.223271 5.988788 4.406290 3.777357 2.421675 28 C 7.419087 6.334481 5.220146 4.265261 2.794283 29 C 6.476449 5.552992 4.974407 3.757404 2.422250 30 C 5.109831 4.168714 3.799375 2.478694 1.402567 31 C 8.799462 7.748784 6.624639 5.695127 4.224173 32 H 6.611411 7.814843 9.846030 10.013184 11.359527 33 H 4.653662 5.269995 6.593101 7.205486 8.649582 34 H 3.879386 4.604424 6.251349 6.591963 7.962412 35 H 6.020982 7.088183 9.183800 8.922032 9.961618 36 H 1.085216 2.089077 4.457532 3.867475 4.927803 37 H 4.835039 3.486479 1.081773 2.241374 2.944516 38 H 6.206245 4.845352 2.715122 2.748208 2.168198 39 H 8.157453 6.876710 5.059098 4.653404 3.405097 40 H 6.958700 6.195566 5.920105 4.625384 3.406353 41 H 4.482240 3.782325 4.074992 2.669638 2.150410 42 H 2.694176 3.883095 6.080545 5.892873 7.088814 43 H 2.763729 3.469194 5.183791 5.362879 6.677579 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430494 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490732 13.743380 13.969056 12.973699 11.643742 33 H 9.493879 10.845961 11.409845 10.725637 9.357898 34 H 8.965051 10.247317 10.628806 9.805715 8.460161 35 H 11.207637 12.237055 12.153668 11.019908 9.871824 36 H 6.254693 7.328178 7.318167 6.226891 4.926725 37 H 2.886848 4.220530 5.269876 5.310256 4.321402 38 H 1.084407 2.129129 3.385645 3.877641 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398170 3.876078 3.395991 2.145450 1.084089 42 H 8.289284 9.441049 9.554436 8.538868 7.251369 43 H 7.682200 8.933718 9.296080 8.491219 7.166378 31 32 33 34 35 31 C 0.000000 32 H 15.330042 0.000000 33 H 12.828215 4.165888 0.000000 34 H 12.015697 5.239060 3.877280 0.000000 35 H 13.362722 6.162458 7.358319 4.263294 0.000000 36 H 8.636106 6.801247 5.434882 4.512681 5.833194 37 H 6.601609 10.682123 7.198890 7.000967 10.113363 38 H 4.577994 12.486084 9.219112 8.877161 11.483633 39 H 2.673929 14.624263 11.558569 11.057903 13.203068 40 H 2.675601 13.321151 11.358957 10.324376 11.142518 41 H 4.594857 10.902825 8.937746 7.913132 9.012733 42 H 10.878349 4.590068 3.830699 4.538636 6.140090 43 H 10.670994 5.132908 2.757456 4.521276 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609697 2.214189 0.000000 39 H 8.328676 4.661164 2.450403 0.000000 40 H 6.551457 6.335677 4.962103 4.307658 0.000000 41 H 4.119447 4.806863 4.304546 4.960403 2.477768 42 H 2.674120 7.053515 8.459880 10.371908 8.879730 43 H 3.312193 6.011062 7.641539 9.752936 9.026518 41 42 43 41 H 0.000000 42 H 6.517011 0.000000 43 H 6.660628 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): 0.3149436 0.0583570 0.0551879 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6116607698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000040 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1301. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 362 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2837 2592. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 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 -0.000000566 -0.000000069 -0.000000187 2 9 -0.000001410 0.000001235 0.000000609 3 9 0.000000349 -0.000000135 -0.000000027 4 8 -0.000001034 -0.000000071 -0.000000247 5 1 -0.000001107 0.000000279 -0.000000020 6 7 -0.000001816 -0.000000680 -0.000000818 7 7 -0.000000898 -0.000000593 -0.000000689 8 7 -0.000000974 -0.000000684 -0.000000665 9 7 0.000000497 -0.000000040 0.000000098 10 7 0.000002776 0.000000154 0.000000673 11 6 -0.000001410 -0.000000659 -0.000000742 12 6 -0.000001558 -0.000000713 -0.000000830 13 6 -0.000000539 -0.000000617 -0.000000518 14 6 -0.000000551 -0.000000147 -0.000000187 15 6 -0.000000504 0.000000280 0.000000070 16 6 -0.000000979 0.000000587 0.000000222 17 6 -0.000000974 0.000000903 0.000000465 18 6 -0.000000485 0.000000917 0.000000560 19 6 -0.000000009 0.000000542 0.000000432 20 6 -0.000000065 0.000000267 0.000000161 21 6 -0.000000011 -0.000000098 -0.000000081 22 6 0.000000016 -0.000000044 -0.000000053 23 6 -0.000000114 -0.000000016 -0.000000030 24 6 0.000000445 -0.000000001 0.000000108 25 6 0.000000937 0.000000015 0.000000196 26 6 0.000000907 0.000000018 0.000000166 27 6 0.000001376 0.000000031 0.000000297 28 6 0.000001893 0.000000102 0.000000435 29 6 0.000001939 0.000000100 0.000000450 30 6 0.000001462 0.000000051 0.000000343 31 6 0.000002376 0.000000122 0.000000565 32 1 -0.000001489 -0.000000668 -0.000000776 33 1 -0.000001714 -0.000000666 -0.000000831 34 1 -0.000001364 0.000000592 0.000000159 35 1 -0.000000489 0.000001206 0.000000765 36 1 0.000000376 -0.000000112 -0.000000002 37 1 -0.000000265 -0.000000025 -0.000000070 38 1 0.000000498 -0.000000023 0.000000082 39 1 0.000001335 0.000000030 0.000000298 40 1 0.000002342 0.000000132 0.000000564 41 1 0.000001495 0.000000074 0.000000352 42 1 -0.000000138 -0.000000711 -0.000000555 43 1 -0.000000556 -0.000000865 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002776 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 DE= 2.46D-11 DEPred=-9.66D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00316 0.00456 0.00609 0.01071 Eigenvalues --- 0.01160 0.01466 0.01517 0.01700 0.01786 Eigenvalues --- 0.01803 0.01823 0.01878 0.02019 0.02062 Eigenvalues --- 0.02065 0.02125 0.02129 0.02132 0.02168 Eigenvalues --- 0.02171 0.02181 0.02201 0.02208 0.02228 Eigenvalues --- 0.02293 0.02385 0.02417 0.02480 0.02498 Eigenvalues --- 0.02536 0.03847 0.04210 0.04806 0.05123 Eigenvalues --- 0.05497 0.06205 0.06666 0.07101 0.07398 Eigenvalues --- 0.07528 0.08469 0.09375 0.11247 0.12732 Eigenvalues --- 0.14779 0.15628 0.15831 0.15936 0.15966 Eigenvalues --- 0.15994 0.16005 0.16006 0.16016 0.16091 Eigenvalues --- 0.16198 0.16369 0.18545 0.20919 0.22033 Eigenvalues --- 0.22388 0.22999 0.23207 0.23470 0.23776 Eigenvalues --- 0.23917 0.24064 0.24269 0.24729 0.25002 Eigenvalues --- 0.25160 0.25229 0.25295 0.25807 0.26354 Eigenvalues --- 0.27401 0.28227 0.31652 0.33203 0.34312 Eigenvalues --- 0.34429 0.34705 0.34981 0.35227 0.35323 Eigenvalues --- 0.35358 0.35389 0.35441 0.35544 0.35700 Eigenvalues --- 0.35844 0.35958 0.36279 0.36589 0.39111 Eigenvalues --- 0.39732 0.40769 0.41109 0.41749 0.42373 Eigenvalues --- 0.43023 0.43535 0.44815 0.45534 0.45628 Eigenvalues --- 0.46535 0.46695 0.46704 0.47245 0.48500 Eigenvalues --- 0.49050 0.50267 0.51518 0.51956 0.52200 Eigenvalues --- 0.53465 0.53999 0.54254 0.55382 0.57218 Eigenvalues --- 0.59825 0.65863 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.12948879D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76732 0.23268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 -0.00000 0.00000 -0.00000 0.00000 3.34938 R2 3.17966 0.00000 -0.00000 0.00000 0.00000 3.17966 R3 2.54919 -0.00000 0.00000 0.00000 0.00000 2.54919 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.82754 -0.00000 0.00000 -0.00000 -0.00000 1.82754 R6 2.66082 0.00000 0.00000 0.00000 0.00000 2.66082 R7 2.56882 0.00000 0.00000 0.00000 0.00000 2.56882 R8 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 0.00000 -0.00000 0.00000 0.00000 2.55577 R10 2.49616 -0.00000 -0.00000 -0.00000 -0.00000 2.49616 R11 2.54519 0.00000 0.00000 0.00000 0.00000 2.54519 R12 2.72483 0.00000 -0.00000 0.00000 0.00000 2.72483 R13 2.53791 0.00000 0.00000 0.00000 0.00000 2.53791 R14 2.52648 -0.00000 -0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 0.00000 -0.00000 0.00000 0.00000 2.19738 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.93017 -0.00000 0.00000 -0.00000 0.00000 2.93017 R19 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95466 0.00000 -0.00000 0.00000 -0.00000 2.95466 R22 2.79534 -0.00000 0.00000 -0.00000 0.00000 2.79534 R23 2.64311 0.00000 -0.00000 0.00000 -0.00000 2.64311 R24 2.63853 -0.00000 -0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 0.00000 0.00000 0.00000 0.00000 2.62164 R26 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R27 2.63840 0.00000 -0.00000 0.00000 -0.00000 2.63840 R28 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R29 2.06037 0.00000 -0.00000 0.00000 0.00000 2.06037 R30 2.58899 -0.00000 -0.00000 -0.00000 -0.00000 2.58899 R31 2.60946 -0.00000 -0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 -0.00000 -0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 -0.00000 -0.00000 -0.00000 -0.00000 2.65876 R34 2.04426 0.00000 -0.00000 -0.00000 -0.00000 2.04426 R35 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R36 2.64892 -0.00000 -0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R38 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R39 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R40 2.64869 0.00000 0.00000 0.00000 0.00000 2.64869 R41 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R42 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R43 2.70210 0.00000 0.00000 0.00000 0.00000 2.70210 R44 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 0.00000 -0.00000 0.00000 2.04943 R46 2.04863 -0.00000 0.00000 -0.00000 0.00000 2.04863 A1 1.55398 -0.00000 -0.00000 -0.00000 -0.00000 1.55398 A2 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A3 1.78768 0.00000 -0.00000 0.00000 0.00000 1.78768 A4 1.78570 -0.00000 0.00000 -0.00000 -0.00000 1.78570 A5 1.91557 0.00000 -0.00000 0.00000 0.00000 1.91557 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25380 -0.00000 -0.00000 -0.00000 -0.00000 2.25380 A8 1.95781 0.00000 -0.00000 0.00000 -0.00000 1.95781 A9 2.01040 0.00000 -0.00000 0.00000 0.00000 2.01040 A10 2.15144 -0.00000 -0.00000 0.00000 -0.00000 2.15144 A11 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A12 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A13 2.21619 0.00000 -0.00000 0.00000 0.00000 2.21619 A14 2.14158 0.00000 0.00000 0.00000 0.00000 2.14158 A15 1.95749 -0.00000 0.00000 -0.00000 -0.00000 1.95749 A16 1.87879 0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A18 1.92160 0.00000 -0.00000 -0.00000 -0.00000 1.92160 A19 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A20 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A21 1.83569 0.00000 -0.00000 0.00000 0.00000 1.83569 A22 1.95616 0.00000 -0.00000 0.00000 0.00000 1.95616 A23 1.95673 -0.00000 -0.00000 -0.00000 -0.00000 1.95673 A24 1.93394 -0.00000 -0.00000 -0.00000 -0.00000 1.93394 A25 1.93083 -0.00000 -0.00000 -0.00000 -0.00000 1.93083 A26 1.85235 0.00000 0.00000 0.00000 0.00000 1.85235 A27 2.09256 0.00000 -0.00000 -0.00000 -0.00000 2.09256 A28 2.13061 -0.00000 0.00000 -0.00000 -0.00000 2.13061 A29 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 A30 2.07323 -0.00000 0.00000 -0.00000 0.00000 2.07323 A31 2.13729 0.00000 -0.00000 0.00000 -0.00000 2.13729 A32 2.07131 -0.00000 0.00000 -0.00000 0.00000 2.07131 A33 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 A34 2.08970 0.00000 -0.00000 0.00000 0.00000 2.08970 A35 2.12901 -0.00000 0.00000 -0.00000 -0.00000 2.12901 A36 2.07937 -0.00000 -0.00000 -0.00000 -0.00000 2.07937 A37 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A38 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A39 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A40 2.04529 -0.00000 0.00000 0.00000 0.00000 2.04529 A41 2.08450 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0.00000 0.00000 -2.41225 D23 -1.32275 0.00000 -0.00000 0.00000 0.00000 -1.32275 D24 2.84407 0.00000 -0.00000 0.00000 0.00000 2.84407 D25 0.76687 0.00000 -0.00000 0.00000 0.00000 0.76687 D26 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D27 -3.07948 0.00000 0.00000 0.00000 0.00000 -3.07948 D28 -0.00880 -0.00000 -0.00000 -0.00000 -0.00000 -0.00880 D29 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D30 1.14141 0.00000 -0.00000 0.00000 -0.00000 1.14141 D31 -0.97593 -0.00000 -0.00000 0.00000 0.00000 -0.97593 D32 -3.02545 -0.00000 -0.00000 0.00000 -0.00000 -3.02545 D33 -3.05021 0.00000 -0.00000 -0.00000 -0.00000 -3.05021 D34 1.11564 -0.00000 -0.00000 -0.00000 -0.00000 1.11564 D35 -0.93388 -0.00000 -0.00000 -0.00000 -0.00000 -0.93388 D36 -0.96141 0.00000 -0.00000 0.00000 -0.00000 -0.96141 D37 -3.07875 0.00000 -0.00000 0.00000 0.00000 -3.07875 D38 1.15492 -0.00000 -0.00000 0.00000 -0.00000 1.15491 D39 -0.04185 0.00000 -0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12986 0.00000 -0.00000 0.00000 -0.00000 -3.12986 D41 2.00288 0.00000 -0.00000 -0.00000 -0.00000 2.00288 D42 -1.08513 0.00000 -0.00000 0.00000 -0.00000 -1.08513 D43 -2.18332 -0.00000 -0.00000 -0.00000 -0.00000 -2.18332 D44 1.01186 -0.00000 -0.00000 -0.00000 -0.00000 1.01186 D45 0.11272 0.00000 0.00000 -0.00000 0.00000 0.11272 D46 -3.02568 -0.00000 0.00000 -0.00000 0.00000 -3.02568 D47 -1.93035 0.00000 0.00000 -0.00000 0.00000 -1.93034 D48 1.21444 -0.00000 0.00000 -0.00000 0.00000 1.21444 D49 2.25383 0.00000 0.00000 -0.00000 0.00000 2.25383 D50 -0.88457 0.00000 0.00000 -0.00000 0.00000 -0.88457 D51 -3.11165 0.00000 0.00000 0.00000 0.00000 -3.11165 D52 -0.02672 0.00000 0.00000 0.00000 0.00000 -0.02672 D53 -0.02146 -0.00000 -0.00000 -0.00000 -0.00000 -0.02146 D54 3.06347 -0.00000 -0.00000 -0.00000 -0.00000 3.06347 D55 0.05210 -0.00000 -0.00000 -0.00000 -0.00000 0.05210 D56 -3.12675 -0.00000 -0.00000 -0.00000 -0.00000 -3.12675 D57 -3.03690 0.00000 -0.00000 0.00000 -0.00000 -3.03690 D58 0.06743 -0.00000 -0.00000 -0.00000 -0.00000 0.06743 D59 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D60 -0.05139 0.00000 0.00000 0.00000 0.00000 -0.05139 D61 0.05176 -0.00000 -0.00000 -0.00000 -0.00000 0.05176 D62 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D63 -3.10966 0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08193 0.00000 -0.00000 0.00000 -0.00000 0.08193 D65 0.08130 -0.00000 -0.00000 -0.00000 -0.00000 0.08130 D66 -3.01029 -0.00000 -0.00000 -0.00000 -0.00000 -3.01029 D67 -0.03586 0.00000 0.00000 0.00000 0.00000 -0.03586 D68 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D69 3.06528 -0.00000 0.00000 -0.00000 0.00000 3.06528 D70 -0.03826 0.00000 0.00000 0.00000 0.00000 -0.03826 D71 0.07701 0.00000 -0.00000 -0.00000 -0.00000 0.07701 D72 -3.12352 -0.00000 -0.00000 -0.00000 -0.00000 -3.12352 D73 -3.06772 0.00000 -0.00000 -0.00000 -0.00000 -3.06772 D74 0.01493 0.00000 -0.00000 -0.00000 -0.00000 0.01493 D75 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D76 3.13511 -0.00000 0.00000 -0.00000 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D95 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D98 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00128 D100 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D102 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14066 0.00000 0.00000 -0.00000 0.00000 3.14066 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 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 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.429645D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189642 5.354940 7.721909 2 9 0 -0.343024 7.430807 1.432034 3 9 0 2.933157 10.160935 4.812349 4 8 0 2.702832 5.928979 5.037033 5 1 0 1.756609 5.737615 4.979522 6 7 0 5.193960 6.071041 1.653743 7 7 0 4.919583 8.138433 2.532157 8 7 0 4.745616 7.190826 3.481322 9 7 0 1.869568 7.727541 8.747033 10 7 0 -0.082233 9.143627 15.958656 11 6 0 5.186210 7.416319 1.458721 12 6 0 4.908669 5.968551 2.939577 13 6 0 4.396795 7.547450 4.834194 14 6 0 2.891368 7.321318 5.128898 15 6 0 2.002004 8.103457 4.108140 16 6 0 1.188003 7.402457 3.212432 17 6 0 0.435620 8.118394 2.292654 18 6 0 0.421485 9.514400 2.275417 19 6 0 1.254635 10.208495 3.138693 20 6 0 2.034338 9.495965 4.011254 21 6 0 2.538000 7.843995 6.466829 22 6 0 2.189427 7.122548 7.591465 23 6 0 1.766571 5.502938 9.343718 24 6 0 1.638297 6.850057 9.728864 25 6 0 1.271954 7.319317 11.074234 26 6 0 1.091377 6.426539 12.139710 27 6 0 0.743074 6.891324 13.398373 28 6 0 0.570831 8.266457 13.607882 29 6 0 0.751223 9.168690 12.549347 30 6 0 1.098947 8.693441 11.295696 31 6 0 0.210804 8.750003 14.904473 32 1 0 5.388914 7.878430 0.501776 33 1 0 4.812391 5.058291 3.513263 34 1 0 1.161683 6.319866 3.175564 35 1 0 -0.284933 10.012332 1.610740 36 1 0 2.547354 8.921900 6.592234 37 1 0 1.621459 4.619822 9.951405 38 1 0 1.224952 5.359446 12.000398 39 1 0 0.605448 6.195796 14.218778 40 1 0 0.617820 10.232226 12.714452 41 1 0 1.239661 9.383212 10.471279 42 1 0 4.652007 8.595414 4.975211 43 1 0 4.972902 6.932406 5.529570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091272 0.000000 3 F 5.667093 5.441828 0.000000 4 O 2.793107 4.952650 4.244170 0.000000 5 H 2.802613 4.456459 4.580172 0.967091 0.000000 6 N 6.808918 5.705813 5.640501 4.203873 4.794513 7 N 6.491066 5.422733 3.638087 4.008749 4.664539 8 N 5.280725 5.491032 3.725345 2.861024 3.645626 9 N 2.604335 7.648060 4.747037 4.206335 4.262242 10 N 9.346634 14.629576 11.591706 11.720597 11.641462 11 C 7.242667 5.529317 4.884259 4.602571 5.193866 12 C 5.535370 5.656072 4.998601 3.044109 3.761673 13 C 4.244705 5.835596 2.995499 2.351617 3.204248 14 C 3.329079 4.913256 2.857512 1.408046 1.953998 15 C 4.544104 3.621209 2.365623 2.466244 2.533128 16 C 5.052820 2.348332 3.635175 2.791955 2.493516 17 C 6.339565 1.348973 4.093718 4.179163 3.825230 18 C 7.077553 2.374264 3.628020 5.068166 4.833099 19 C 6.740705 3.630530 2.370827 4.900533 4.861008 20 C 5.562478 4.070516 1.375432 3.771272 3.890999 21 C 2.809266 5.815512 2.874311 2.395574 2.694344 22 C 1.772414 6.666852 4.184306 2.865888 2.987911 23 C 1.682604 8.412004 6.602361 4.427825 4.370512 24 C 2.562659 8.549871 6.067181 4.898459 4.879321 25 C 3.992369 9.777147 7.074291 6.358322 6.315235 26 C 4.676695 10.849902 8.427815 7.300162 7.223949 27 C 6.056012 12.027631 9.444925 8.641688 8.557765 28 C 6.763295 12.238657 9.302206 9.136120 9.069162 29 C 6.318061 11.305408 8.099785 8.410670 8.371698 30 C 5.010704 10.048151 6.895771 7.027486 7.004533 31 C 8.187276 13.548196 10.547649 10.561002 10.486594 32 H 8.290577 5.824161 5.460917 5.619960 6.150361 33 H 4.967849 6.044721 5.590718 2.744124 3.456762 34 H 4.759941 2.556996 4.535526 2.448061 1.986761 35 H 8.072249 2.588355 4.541859 6.110646 5.812899 36 H 3.758634 6.099615 2.202735 3.376448 3.655925 37 H 2.415343 9.183709 7.670357 5.199453 5.097778 38 H 4.385900 10.882987 8.811374 7.141215 7.051125 39 H 6.739883 12.881214 10.470027 9.422031 9.321961 40 H 7.154301 11.664653 8.234628 9.044776 9.018177 41 H 4.968750 9.382149 5.957875 6.603305 6.611884 42 H 4.910016 6.233839 2.330628 3.303480 4.068214 43 H 3.878310 6.730324 3.885661 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006893 6.935135 6.023905 0.000000 10 N 15.553441 14.363128 13.520556 7.604100 0.000000 11 C 1.359363 1.320910 2.082278 8.013518 15.523794 12 C 1.321084 2.207827 1.346859 6.786510 14.299882 13 C 3.595904 2.433504 1.441916 4.661503 12.098062 14 C 4.352220 3.394760 2.483903 3.781533 11.377467 15 C 4.510361 3.316204 2.958582 4.655983 12.077281 16 C 4.499986 3.863822 3.574032 5.585877 12.927157 17 C 5.219355 4.490399 4.566113 6.623291 13.714185 18 C 5.917745 4.710847 5.054830 6.868160 13.697527 19 C 5.902701 4.252633 4.627167 6.163340 12.933391 20 C 5.222181 3.515005 3.597989 5.057872 12.138551 21 C 5.776096 4.608717 3.770074 2.379011 9.932242 22 C 6.737167 5.838011 4.840666 1.343006 8.902533 23 C 8.438332 7.955167 6.789062 2.305537 7.773680 24 C 8.857605 8.013697 6.985938 1.336958 6.857915 25 C 10.280368 9.324335 8.350758 2.437141 5.386975 26 C 11.265569 10.482881 9.428960 3.715971 4.831591 27 C 12.586483 11.707824 10.698502 4.858313 3.508425 28 C 13.003638 11.899568 11.006045 5.060138 2.592693 29 C 12.167478 10.898658 10.104267 4.217250 3.509796 30 C 10.798767 9.576268 8.753313 2.832402 4.831257 31 C 14.408002 13.252201 12.388864 6.458405 1.162803 32 H 2.152137 2.100077 3.124792 8.966205 16.445343 33 H 2.151527 3.234399 2.133819 6.570956 13.983388 34 H 4.317071 4.224093 3.700896 5.789985 13.150224 35 H 6.749363 5.607806 6.063530 7.796719 14.375619 36 H 6.286542 4.767128 4.184107 2.555200 9.731072 37 H 9.149862 8.848925 7.631015 3.342153 7.710670 38 H 11.104623 10.536634 9.398068 4.075265 5.629970 39 H 13.377223 12.608042 11.550933 5.821017 3.491388 40 H 12.672640 11.250256 10.561227 4.856000 3.492847 41 H 10.215473 8.838606 8.121440 2.472055 5.649434 42 H 4.206937 2.499788 2.052641 4.766740 11.972870 43 H 3.976537 3.231382 2.076959 4.540373 11.798717 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329610 3.269955 1.550579 0.000000 15 C 4.198898 3.791051 2.563459 1.563540 0.000000 16 C 4.365931 3.996735 3.598261 2.565323 1.398675 17 C 4.874060 5.004848 4.740919 3.835403 2.397868 18 C 5.269871 5.757514 5.120480 4.364893 2.801370 19 C 5.106450 5.600780 4.452982 3.869833 2.435071 20 C 4.557922 4.674711 3.170985 2.590892 1.396249 21 C 5.681291 4.645306 2.491697 1.479229 2.432699 22 C 6.832098 5.510539 3.557465 2.568358 3.623653 23 C 8.805006 7.148608 5.606596 4.726138 5.850591 24 C 9.016851 7.587279 5.661577 4.790820 5.770254 25 C 10.382143 9.012375 6.982462 6.161942 7.048001 26 C 11.481761 9.971154 8.096467 7.293289 8.255144 27 C 12.750387 11.295579 9.334095 8.554780 9.453179 28 C 13.024076 11.743506 9.598571 8.841456 9.608326 29 C 12.072361 10.948649 8.685746 7.940785 8.599602 30 C 10.728599 9.579339 7.344393 6.566954 7.268050 31 C 14.398668 13.151622 10.971744 10.236622 10.962994 32 H 1.081841 3.133872 4.456871 5.287568 4.952540 33 H 3.149790 1.080258 2.848420 3.379630 4.186311 34 H 4.510717 3.770810 3.837182 2.794680 2.181063 35 H 6.057706 6.715019 6.195553 5.450494 3.887273 36 H 5.965173 5.257374 2.898318 2.195805 2.671699 37 H 9.625670 7.860696 6.516083 5.671624 6.813536 38 H 11.447674 9.799962 8.136487 7.337806 8.391731 39 H 13.612205 12.074342 10.211351 9.440241 10.383378 40 H 12.469603 11.495151 9.142600 8.437004 8.973084 41 H 10.033450 9.046992 6.716714 5.959914 6.535173 42 H 3.747178 3.333180 1.087771 2.178712 2.831316 43 H 4.105056 2.764273 1.092577 2.155127 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807797 2.398977 1.386057 0.000000 20 C 2.395240 2.721615 2.369549 1.370036 0.000000 21 C 3.550851 4.681777 4.983756 4.279530 3.002087 22 C 4.500791 5.669651 6.091547 5.497643 4.298264 23 C 6.444810 7.637378 8.237837 7.804274 6.667169 24 C 6.555287 7.638870 8.008322 7.406528 6.312585 25 C 7.862690 8.857433 9.108286 8.445144 7.429987 26 C 8.980982 10.012836 10.357988 9.764637 8.739699 27 C 10.208457 11.177532 11.432589 10.794737 9.826979 28 C 10.449534 11.317004 11.401949 10.669724 9.785132 29 C 9.512535 10.315157 10.285032 9.481299 8.640169 30 C 8.186191 9.045742 9.082861 8.297971 7.387969 31 C 11.809937 12.629626 12.653923 11.901696 11.069957 32 H 5.022137 5.272565 5.522458 5.429069 5.117229 33 H 4.326870 5.478161 6.377243 6.270769 5.259138 34 H 1.083538 2.131056 3.400471 3.889914 3.398163 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947100 4.857101 4.848225 3.905559 2.693360 37 H 7.303745 8.503098 9.182462 8.819346 7.696273 38 H 9.022394 10.123000 10.605869 10.101682 9.032846 39 H 11.087608 12.081294 12.397212 11.802181 10.822495 40 H 9.930815 10.635570 10.465528 9.596940 8.848404 41 H 7.524421 8.314815 8.237644 7.378898 6.509696 42 H 4.065693 5.020118 5.102033 4.185328 2.931279 43 H 4.462682 5.698343 6.162110 5.502232 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380867 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224066 1.406955 0.000000 25 C 4.806905 3.606960 2.557062 1.471201 0.000000 26 C 6.023576 4.730399 3.021009 2.508120 1.401748 27 C 7.223270 5.988788 4.406290 3.777357 2.421675 28 C 7.419088 6.334481 5.220146 4.265261 2.794283 29 C 6.476450 5.552992 4.974407 3.757404 2.422250 30 C 5.109832 4.168715 3.799375 2.478694 1.402567 31 C 8.799462 7.748784 6.624639 5.695126 4.224173 32 H 6.611411 7.814843 9.846028 10.013183 11.359526 33 H 4.653661 5.269994 6.593098 7.205484 8.649580 34 H 3.879387 4.604426 6.251351 6.591965 7.962415 35 H 6.020983 7.088186 9.183804 8.922036 9.961623 36 H 1.085216 2.089077 4.457532 3.867476 4.927804 37 H 4.835039 3.486479 1.081773 2.241373 2.944515 38 H 6.206244 4.845352 2.715122 2.748207 2.168198 39 H 8.157453 6.876710 5.059098 4.653404 3.405097 40 H 6.958702 6.195567 5.920105 4.625384 3.406353 41 H 4.482242 3.782326 4.074992 2.669638 2.150410 42 H 2.694176 3.883094 6.080543 5.892871 7.088813 43 H 2.763729 3.469193 5.183789 5.362876 6.677576 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430495 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490729 13.743377 13.969055 12.973701 11.643744 33 H 9.493874 10.845956 11.409842 10.725637 9.357898 34 H 8.965056 10.247323 10.628809 9.805717 8.460162 35 H 11.207646 12.237065 12.153675 11.019912 9.871827 36 H 6.254693 7.328178 7.318167 6.226893 4.926727 37 H 2.886848 4.220529 5.269875 5.310255 4.321401 38 H 1.084407 2.129129 3.385645 3.877641 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398171 3.876078 3.395991 2.145450 1.084089 42 H 8.289279 9.441045 9.554434 8.538870 7.251371 43 H 7.682192 8.933711 9.296077 8.491219 7.166379 31 32 33 34 35 31 C 0.000000 32 H 15.330041 0.000000 33 H 12.828212 4.165888 0.000000 34 H 12.015701 5.239059 3.877278 0.000000 35 H 13.362731 6.162457 7.358318 4.263294 0.000000 36 H 8.636107 6.801247 5.434881 4.512682 5.833195 37 H 6.601608 10.682122 7.198887 7.000969 10.113366 38 H 4.577994 12.486079 9.219104 8.877168 11.483644 39 H 2.673929 14.624259 11.558562 11.057910 13.203081 40 H 2.675601 13.321154 11.358958 10.324376 11.142519 41 H 4.594857 10.902828 8.937748 7.913131 9.012731 42 H 10.878347 4.590067 3.830699 4.538635 6.140090 43 H 10.670991 5.132908 2.757456 4.521276 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609695 2.214189 0.000000 39 H 8.328675 4.661164 2.450404 0.000000 40 H 6.551459 6.335676 4.962103 4.307658 0.000000 41 H 4.119450 4.806862 4.304546 4.960403 2.477768 42 H 2.674120 7.053514 8.459873 10.371902 8.879734 43 H 3.312193 6.011060 7.641528 9.752927 9.026521 41 42 43 41 H 0.000000 42 H 6.517016 0.000000 43 H 6.660633 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): 0.3149437 0.0583569 0.0551879 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6116482490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2306 2128. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2991 856. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 2 cycles NFock= 2 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 -0.000000516 -0.000000081 -0.000000325 2 9 -0.000001404 0.000001260 0.000000639 3 9 0.000000307 -0.000000198 -0.000000082 4 8 -0.000001014 -0.000000063 -0.000000255 5 1 -0.000001128 0.000000285 -0.000000017 6 7 -0.000001843 -0.000000692 -0.000000832 7 7 -0.000000862 -0.000000601 -0.000000692 8 7 -0.000001002 -0.000000684 -0.000000648 9 7 0.000000499 0.000000161 0.000000059 10 7 0.000002763 0.000000167 0.000000703 11 6 -0.000001422 -0.000000655 -0.000000746 12 6 -0.000001503 -0.000000701 -0.000000840 13 6 -0.000000564 -0.000000620 -0.000000526 14 6 -0.000000474 -0.000000199 -0.000000272 15 6 -0.000000583 0.000000478 0.000000009 16 6 -0.000001015 0.000000535 0.000000218 17 6 -0.000000924 0.000001026 0.000000445 18 6 -0.000000289 0.000001307 0.000000761 19 6 -0.000000042 -0.000000397 0.000000428 20 6 -0.000000178 0.000000683 0.000000033 21 6 0.000000027 -0.000000028 -0.000000209 22 6 -0.000000006 -0.000000151 -0.000000022 23 6 -0.000000150 -0.000000050 0.000000104 24 6 0.000000406 -0.000000136 0.000000244 25 6 0.000000941 0.000000039 0.000000206 26 6 0.000000884 -0.000000003 0.000000220 27 6 0.000001348 0.000000123 0.000000323 28 6 0.000001875 0.000000138 0.000000490 29 6 0.000001930 0.000000046 0.000000542 30 6 0.000001463 0.000000096 0.000000373 31 6 0.000002431 0.000000051 0.000000388 32 1 -0.000001491 -0.000000669 -0.000000781 33 1 -0.000001712 -0.000000665 -0.000000825 34 1 -0.000001360 0.000000579 0.000000162 35 1 -0.000000485 0.000001157 0.000000792 36 1 0.000000375 -0.000000049 0.000000009 37 1 -0.000000277 -0.000000090 -0.000000026 38 1 0.000000488 -0.000000051 0.000000066 39 1 0.000001323 0.000000028 0.000000275 40 1 0.000002364 0.000000115 0.000000552 41 1 0.000001516 0.000000085 0.000000333 42 1 -0.000000140 -0.000000701 -0.000000548 43 1 -0.000000557 -0.000000875 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002763 RMS 0.000000804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000072 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00344 0.00457 0.00648 0.01078 Eigenvalues --- 0.01165 0.01478 0.01520 0.01697 0.01786 Eigenvalues --- 0.01811 0.01846 0.01875 0.02019 0.02062 Eigenvalues --- 0.02065 0.02123 0.02128 0.02132 0.02169 Eigenvalues --- 0.02171 0.02181 0.02201 0.02208 0.02224 Eigenvalues --- 0.02296 0.02387 0.02418 0.02483 0.02498 Eigenvalues --- 0.02538 0.03861 0.04232 0.04808 0.05130 Eigenvalues --- 0.05502 0.06271 0.06671 0.07086 0.07386 Eigenvalues --- 0.07512 0.08469 0.09380 0.11030 0.12724 Eigenvalues --- 0.14860 0.15649 0.15850 0.15946 0.15972 Eigenvalues --- 0.15995 0.16005 0.16006 0.16015 0.16101 Eigenvalues --- 0.16199 0.16388 0.18580 0.20989 0.22033 Eigenvalues --- 0.22388 0.22994 0.23187 0.23449 0.23776 Eigenvalues --- 0.23927 0.24070 0.24278 0.24750 0.25005 Eigenvalues --- 0.25164 0.25228 0.25296 0.25808 0.26368 Eigenvalues --- 0.27413 0.28229 0.31622 0.33240 0.34312 Eigenvalues --- 0.34417 0.34707 0.34982 0.35228 0.35324 Eigenvalues --- 0.35359 0.35394 0.35440 0.35545 0.35707 Eigenvalues --- 0.35854 0.35963 0.36287 0.36572 0.39101 Eigenvalues --- 0.39789 0.40627 0.41121 0.41757 0.42376 Eigenvalues --- 0.43016 0.43641 0.44900 0.45533 0.45638 Eigenvalues --- 0.46523 0.46689 0.46739 0.47260 0.48545 Eigenvalues --- 0.49141 0.50195 0.51533 0.51956 0.52197 Eigenvalues --- 0.53419 0.53927 0.54257 0.55396 0.57239 Eigenvalues --- 0.59839 0.65966 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.28549477D-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: 0.21085 0.78915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00000 -0.00000 0.00000 0.00000 3.34938 R2 3.17966 0.00000 -0.00000 0.00000 0.00000 3.17966 R3 2.54919 -0.00000 -0.00000 -0.00000 -0.00000 2.54919 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.82754 0.00000 0.00000 0.00000 0.00000 1.82754 R6 2.66082 -0.00000 -0.00000 0.00000 0.00000 2.66082 R7 2.56882 0.00000 -0.00000 0.00000 0.00000 2.56882 R8 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R9 2.55577 0.00000 -0.00000 0.00000 0.00000 2.55577 R10 2.49616 -0.00000 0.00000 -0.00000 -0.00000 2.49616 R11 2.54519 0.00000 -0.00000 0.00000 0.00000 2.54519 R12 2.72483 0.00000 -0.00000 0.00000 0.00000 2.72483 R13 2.53791 0.00000 -0.00000 0.00000 -0.00000 2.53791 R14 2.52648 0.00000 0.00000 0.00000 0.00000 2.52648 R15 2.19738 0.00000 -0.00000 0.00000 0.00000 2.19738 R16 2.04438 0.00000 0.00000 -0.00000 0.00000 2.04438 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.93017 -0.00000 -0.00000 -0.00000 -0.00000 2.93017 R19 2.05559 0.00000 -0.00000 0.00000 0.00000 2.05559 R20 2.06467 0.00000 -0.00000 0.00000 0.00000 2.06467 R21 2.95466 0.00000 0.00000 0.00000 0.00000 2.95466 R22 2.79534 0.00000 -0.00000 -0.00000 -0.00000 2.79534 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63853 -0.00000 0.00000 -0.00000 -0.00000 2.63853 R25 2.62164 -0.00000 -0.00000 0.00000 0.00000 2.62164 R26 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R27 2.63840 -0.00000 0.00000 0.00000 0.00000 2.63840 R28 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R29 2.06037 -0.00000 -0.00000 -0.00000 -0.00000 2.06037 R30 2.58899 -0.00000 0.00000 -0.00000 -0.00000 2.58899 R31 2.60946 0.00000 0.00000 0.00000 0.00000 2.60946 R32 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R33 2.65876 0.00000 0.00000 -0.00000 -0.00000 2.65876 R34 2.04426 0.00000 0.00000 0.00000 0.00000 2.04426 R35 2.78017 0.00000 0.00000 -0.00000 0.00000 2.78017 R36 2.64892 0.00000 0.00000 -0.00000 0.00000 2.64892 R37 2.65047 0.00000 0.00000 -0.00000 0.00000 2.65047 R38 2.61955 0.00000 -0.00000 -0.00000 -0.00000 2.61955 R39 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R40 2.64869 -0.00000 -0.00000 0.00000 -0.00000 2.64869 R41 2.04908 -0.00000 -0.00000 0.00000 -0.00000 2.04908 R42 2.65038 -0.00000 -0.00000 -0.00000 -0.00000 2.65038 R43 2.70210 -0.00000 -0.00000 -0.00000 -0.00000 2.70210 R44 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R45 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R46 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55398 0.00000 0.00000 0.00000 0.00000 1.55398 A2 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A3 1.78768 0.00000 -0.00000 0.00000 0.00000 1.78768 A4 1.78570 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0.00000 0.00000 0.00000 -3.12986 D41 2.00288 0.00000 0.00000 0.00000 0.00000 2.00288 D42 -1.08513 0.00000 0.00000 0.00000 0.00000 -1.08513 D43 -2.18332 0.00000 0.00000 -0.00000 0.00000 -2.18332 D44 1.01186 0.00000 0.00000 -0.00000 0.00000 1.01186 D45 0.11272 -0.00000 -0.00000 0.00000 -0.00000 0.11272 D46 -3.02568 -0.00000 -0.00000 0.00000 0.00000 -3.02568 D47 -1.93034 -0.00000 -0.00000 0.00000 -0.00000 -1.93034 D48 1.21444 -0.00000 -0.00000 0.00000 -0.00000 1.21444 D49 2.25383 -0.00000 -0.00000 0.00000 -0.00000 2.25383 D50 -0.88457 -0.00000 -0.00000 0.00000 -0.00000 -0.88457 D51 -3.11165 -0.00000 -0.00000 0.00000 -0.00000 -3.11165 D52 -0.02672 -0.00000 -0.00000 0.00000 -0.00000 -0.02672 D53 -0.02146 -0.00000 0.00000 -0.00000 0.00000 -0.02146 D54 3.06347 0.00000 0.00000 -0.00000 0.00000 3.06347 D55 0.05210 0.00000 0.00000 -0.00000 0.00000 0.05210 D56 -3.12675 0.00000 0.00000 -0.00000 0.00000 -3.12675 D57 -3.03690 0.00000 0.00000 0.00000 0.00000 -3.03690 D58 0.06743 0.00000 0.00000 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0.00000 0.00000 -0.00415 D95 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D97 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D98 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D99 0.00128 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14066 -0.00000 -0.00000 0.00000 0.00000 3.14066 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 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 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.056893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189646 5.354940 7.721910 2 9 0 -0.343026 7.430804 1.432037 3 9 0 2.933156 10.160935 4.812348 4 8 0 2.702835 5.928979 5.037033 5 1 0 1.756612 5.737614 4.979523 6 7 0 5.193960 6.071043 1.653742 7 7 0 4.919582 8.138435 2.532156 8 7 0 4.745617 7.190827 3.481320 9 7 0 1.869570 7.727541 8.747033 10 7 0 -0.082236 9.143628 15.958654 11 6 0 5.186209 7.416321 1.458719 12 6 0 4.908670 5.968552 2.939576 13 6 0 4.396796 7.547452 4.834193 14 6 0 2.891370 7.321318 5.128899 15 6 0 2.002004 8.103457 4.108141 16 6 0 1.188002 7.402456 3.212434 17 6 0 0.435618 8.118392 2.292656 18 6 0 0.421482 9.514397 2.275419 19 6 0 1.254633 10.208493 3.138694 20 6 0 2.034337 9.495964 4.011255 21 6 0 2.538001 7.843995 6.466829 22 6 0 2.189429 7.122547 7.591465 23 6 0 1.766574 5.502937 9.343719 24 6 0 1.638299 6.850057 9.728864 25 6 0 1.271954 7.319317 11.074234 26 6 0 1.091369 6.426539 12.139708 27 6 0 0.743065 6.891324 13.398371 28 6 0 0.570830 8.266457 13.607881 29 6 0 0.751230 9.168691 12.549348 30 6 0 1.098954 8.693441 11.295697 31 6 0 0.210801 8.750004 14.904472 32 1 0 5.388911 7.878432 0.501774 33 1 0 4.812394 5.058292 3.513261 34 1 0 1.161684 6.319865 3.175566 35 1 0 -0.284937 10.012330 1.610743 36 1 0 2.547355 8.921900 6.592234 37 1 0 1.621463 4.619822 9.951406 38 1 0 1.224937 5.359445 12.000395 39 1 0 0.605431 6.195795 14.218774 40 1 0 0.617833 10.232227 12.714454 41 1 0 1.239675 9.383213 10.471282 42 1 0 4.652007 8.595415 4.975210 43 1 0 4.972904 6.932408 5.529568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091272 0.000000 3 F 5.667093 5.441828 0.000000 4 O 2.793107 4.952650 4.244170 0.000000 5 H 2.802613 4.456460 4.580172 0.967091 0.000000 6 N 6.808918 5.705814 5.640501 4.203872 4.794513 7 N 6.491066 5.422734 3.638086 4.008749 4.664539 8 N 5.280726 5.491032 3.725344 2.861024 3.645626 9 N 2.604335 7.648058 4.747038 4.206335 4.262241 10 N 9.346634 14.629572 11.591706 11.720597 11.641461 11 C 7.242668 5.529318 4.884258 4.602571 5.193867 12 C 5.535371 5.656073 4.998600 3.044109 3.761673 13 C 4.244706 5.835597 2.995499 2.351617 3.204248 14 C 3.329079 4.913256 2.857512 1.408046 1.953998 15 C 4.544104 3.621209 2.365623 2.466244 2.533128 16 C 5.052819 2.348332 3.635175 2.791955 2.493516 17 C 6.339564 1.348973 4.093718 4.179163 3.825230 18 C 7.077553 2.374264 3.628020 5.068166 4.833099 19 C 6.740704 3.630530 2.370827 4.900533 4.861008 20 C 5.562478 4.070517 1.375432 3.771272 3.890999 21 C 2.809266 5.815512 2.874311 2.395574 2.694344 22 C 1.772414 6.666851 4.184306 2.865888 2.987911 23 C 1.682604 8.412002 6.602361 4.427826 4.370512 24 C 2.562659 8.549868 6.067182 4.898459 4.879320 25 C 3.992369 9.777144 7.074291 6.358322 6.315234 26 C 4.676695 10.849896 8.427817 7.300163 7.223947 27 C 6.056012 12.027625 9.444926 8.641688 8.557763 28 C 6.763295 12.238653 9.302206 9.136120 9.069161 29 C 6.318061 11.305407 8.099785 8.410670 8.371698 30 C 5.010704 10.048151 6.895770 7.027486 7.004533 31 C 8.187276 13.548192 10.547649 10.561002 10.486593 32 H 8.290578 5.824162 5.460916 5.619960 6.150361 33 H 4.967849 6.044721 5.590718 2.744123 3.456762 34 H 4.759940 2.556996 4.535526 2.448061 1.986761 35 H 8.072248 2.588356 4.541859 6.110646 5.812899 36 H 3.758634 6.099615 2.202735 3.376448 3.655925 37 H 2.415343 9.183707 7.670358 5.199454 5.097778 38 H 4.385900 10.882978 8.811376 7.141216 7.051123 39 H 6.739883 12.881206 10.470028 9.422031 9.321958 40 H 7.154301 11.664654 8.234627 9.044776 9.018177 41 H 4.968750 9.382152 5.957873 6.603304 6.611885 42 H 4.910017 6.233839 2.330628 3.303480 4.068214 43 H 3.878310 6.730325 3.885661 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006893 6.935136 6.023906 0.000000 10 N 15.553442 14.363128 13.520557 7.604099 0.000000 11 C 1.359363 1.320910 2.082278 8.013518 15.523795 12 C 1.321084 2.207827 1.346859 6.786511 14.299883 13 C 3.595904 2.433504 1.441916 4.661504 12.098064 14 C 4.352220 3.394760 2.483903 3.781533 11.377467 15 C 4.510361 3.316205 2.958582 4.655983 12.077280 16 C 4.499986 3.863823 3.574032 5.585875 12.927154 17 C 5.219355 4.490400 4.566113 6.623289 13.714182 18 C 5.917746 4.710848 5.054831 6.868159 13.697523 19 C 5.902701 4.252632 4.627167 6.163338 12.933388 20 C 5.222181 3.515005 3.597989 5.057872 12.138549 21 C 5.776096 4.608718 3.770074 2.379011 9.932242 22 C 6.737167 5.838011 4.840666 1.343006 8.902532 23 C 8.438333 7.955168 6.789064 2.305537 7.773680 24 C 8.857606 8.013698 6.985940 1.336958 6.857915 25 C 10.280369 9.324336 8.350759 2.437141 5.386975 26 C 11.265572 10.482884 9.428963 3.715971 4.831591 27 C 12.586486 11.707827 10.698505 4.858313 3.508425 28 C 13.003639 11.899568 11.006046 5.060138 2.592693 29 C 12.167477 10.898657 10.104266 4.217249 3.509796 30 C 10.798766 9.576267 8.753312 2.832402 4.831257 31 C 14.408003 13.252201 12.388865 6.458405 1.162803 32 H 2.152137 2.100077 3.124792 8.966205 16.445343 33 H 2.151527 3.234399 2.133819 6.570956 13.983389 34 H 4.317072 4.224094 3.700897 5.789983 13.150222 35 H 6.749363 5.607807 6.063531 7.796717 14.375614 36 H 6.286542 4.767128 4.184107 2.555200 9.731071 37 H 9.149863 8.848926 7.631016 3.342153 7.710671 38 H 11.104627 10.536638 9.398073 4.075266 5.629970 39 H 13.377227 12.608045 11.550937 5.821017 3.491388 40 H 12.672638 11.250254 10.561225 4.855999 3.492847 41 H 10.215471 8.838603 8.121437 2.472054 5.649434 42 H 4.206937 2.499788 2.052641 4.766741 11.972871 43 H 3.976537 3.231382 2.076959 4.540374 11.798719 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329610 3.269955 1.550579 0.000000 15 C 4.198898 3.791051 2.563459 1.563541 0.000000 16 C 4.365932 3.996736 3.598261 2.565323 1.398675 17 C 4.874061 5.004849 4.740919 3.835403 2.397868 18 C 5.269871 5.757514 5.120481 4.364893 2.801370 19 C 5.106450 5.600780 4.452982 3.869832 2.435071 20 C 4.557922 4.674711 3.170985 2.590892 1.396249 21 C 5.681292 4.645306 2.491697 1.479229 2.432699 22 C 6.832098 5.510540 3.557466 2.568359 3.623653 23 C 8.805007 7.148609 5.606597 4.726138 5.850590 24 C 9.016852 7.587280 5.661578 4.790820 5.770254 25 C 10.382144 9.012377 6.982463 6.161942 7.048000 26 C 11.481764 9.971157 8.096471 7.293290 8.255143 27 C 12.750389 11.295581 9.334098 8.554781 9.453177 28 C 13.024077 11.743507 9.598572 8.841456 9.608324 29 C 12.072360 10.948649 8.685746 7.940784 8.599601 30 C 10.728598 9.579338 7.344391 6.566954 7.268050 31 C 14.398668 13.151623 10.971745 10.236622 10.962992 32 H 1.081841 3.133872 4.456871 5.287568 4.952540 33 H 3.149790 1.080258 2.848420 3.379630 4.186311 34 H 4.510718 3.770811 3.837182 2.794680 2.181063 35 H 6.057707 6.715019 6.195553 5.450494 3.887273 36 H 5.965173 5.257374 2.898318 2.195805 2.671699 37 H 9.625671 7.860697 6.516084 5.671624 6.813536 38 H 11.447678 9.799967 8.136493 7.337807 8.391729 39 H 13.612208 12.074346 10.211356 9.440242 10.383376 40 H 12.469601 11.495149 9.142598 8.437003 8.973083 41 H 10.033448 9.046990 6.716710 5.959913 6.535173 42 H 3.747178 3.333180 1.087771 2.178712 2.831316 43 H 4.105056 2.764273 1.092578 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807797 2.398976 1.386056 0.000000 20 C 2.395240 2.721615 2.369550 1.370036 0.000000 21 C 3.550851 4.681776 4.983756 4.279529 3.002087 22 C 4.500791 5.669650 6.091546 5.497643 4.298263 23 C 6.444809 7.637377 8.237836 7.804273 6.667168 24 C 6.555286 7.638868 8.008321 7.406527 6.312585 25 C 7.862688 8.857431 9.108284 8.445143 7.429986 26 C 8.980978 10.012832 10.357983 9.764634 8.739697 27 C 10.208454 11.177527 11.432584 10.794733 9.826977 28 C 10.449532 11.317001 11.401945 10.669722 9.785130 29 C 9.512534 10.315156 10.285031 9.481298 8.640168 30 C 8.186191 9.045741 9.082861 8.297971 7.387969 31 C 11.809935 12.629623 12.653919 11.901693 11.069956 32 H 5.022138 5.272566 5.522458 5.429069 5.117229 33 H 4.326871 5.478162 6.377243 6.270768 5.259138 34 H 1.083538 2.131056 3.400471 3.889914 3.398163 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947100 4.857100 4.848224 3.905559 2.693360 37 H 7.303744 8.503097 9.182461 8.819345 7.696273 38 H 9.022390 10.122994 10.605863 10.101678 9.032845 39 H 11.087603 12.081287 12.397205 11.802177 10.822493 40 H 9.930815 10.635571 10.465529 9.596940 8.848403 41 H 7.524423 8.314818 8.237646 7.378899 6.509696 42 H 4.065693 5.020118 5.102033 4.185327 2.931279 43 H 4.462682 5.698344 6.162110 5.502232 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380868 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224066 1.406955 0.000000 25 C 4.806906 3.606960 2.557062 1.471201 0.000000 26 C 6.023577 4.730399 3.021009 2.508120 1.401748 27 C 7.223271 5.988788 4.406290 3.777357 2.421675 28 C 7.419087 6.334481 5.220146 4.265261 2.794283 29 C 6.476450 5.552992 4.974407 3.757404 2.422250 30 C 5.109832 4.168714 3.799375 2.478694 1.402567 31 C 8.799462 7.748784 6.624639 5.695127 4.224173 32 H 6.611411 7.814843 9.846029 10.013183 11.359527 33 H 4.653661 5.269994 6.593100 7.205485 8.649581 34 H 3.879387 4.604425 6.251350 6.591964 7.962413 35 H 6.020982 7.088185 9.183802 8.922034 9.961621 36 H 1.085216 2.089078 4.457532 3.867476 4.927803 37 H 4.835040 3.486480 1.081773 2.241374 2.944516 38 H 6.206245 4.845352 2.715122 2.748208 2.168198 39 H 8.157453 6.876710 5.059098 4.653404 3.405097 40 H 6.958701 6.195566 5.920105 4.625384 3.406353 41 H 4.482241 3.782325 4.074992 2.669638 2.150410 42 H 2.694176 3.883095 6.080544 5.892872 7.088814 43 H 2.763729 3.469193 5.183790 5.362878 6.677578 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430494 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490731 13.743379 13.969056 12.973700 11.643743 33 H 9.493877 10.845959 11.409844 10.725637 9.357898 34 H 8.965053 10.247319 10.628807 9.805716 8.460162 35 H 11.207640 12.237059 12.153671 11.019911 9.871826 36 H 6.254694 7.328178 7.318167 6.226892 4.926726 37 H 2.886848 4.220530 5.269876 5.310256 4.321402 38 H 1.084407 2.129129 3.385645 3.877641 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398170 3.876078 3.395991 2.145450 1.084089 42 H 8.289282 9.441048 9.554436 8.538869 7.251369 43 H 7.682198 8.933715 9.296079 8.491219 7.166377 31 32 33 34 35 31 C 0.000000 32 H 15.330041 0.000000 33 H 12.828214 4.165888 0.000000 34 H 12.015698 5.239060 3.877278 0.000000 35 H 13.362726 6.162458 7.358318 4.263294 0.000000 36 H 8.636107 6.801247 5.434881 4.512682 5.833195 37 H 6.601609 10.682123 7.198889 7.000968 10.113365 38 H 4.577994 12.486083 9.219109 8.877163 11.483637 39 H 2.673929 14.624262 11.558566 11.057905 13.203073 40 H 2.675601 13.321152 11.358956 10.324376 11.142520 41 H 4.594857 10.902826 8.937746 7.913132 9.012734 42 H 10.878348 4.590067 3.830699 4.538635 6.140090 43 H 10.670993 5.132908 2.757457 4.521276 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609696 2.214189 0.000000 39 H 8.328676 4.661164 2.450403 0.000000 40 H 6.551457 6.335677 4.962103 4.307658 0.000000 41 H 4.119448 4.806863 4.304546 4.960403 2.477768 42 H 2.674120 7.053515 8.459879 10.371906 8.879731 43 H 3.312193 6.011061 7.641536 9.752934 9.026518 41 42 43 41 H 0.000000 42 H 6.517012 0.000000 43 H 6.660628 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): 0.3149437 0.0583570 0.0551879 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6116352186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1709 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2522 1377. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000064 -0.000000109 2 9 -0.000001418 0.000001224 0.000000599 3 9 0.000000385 -0.000000102 0.000000012 4 8 -0.000001044 -0.000000046 -0.000000245 5 1 -0.000001108 0.000000270 -0.000000031 6 7 -0.000001828 -0.000000681 -0.000000864 7 7 -0.000000879 -0.000000643 -0.000000653 8 7 -0.000001002 -0.000000665 -0.000000663 9 7 0.000000502 -0.000000077 0.000000102 10 7 0.000002779 0.000000146 0.000000650 11 6 -0.000001412 -0.000000667 -0.000000754 12 6 -0.000001529 -0.000000659 -0.000000804 13 6 -0.000000536 -0.000000616 -0.000000535 14 6 -0.000000547 -0.000000136 -0.000000188 15 6 -0.000000483 0.000000193 0.000000118 16 6 -0.000000972 0.000000584 0.000000227 17 6 -0.000000971 0.000000893 0.000000461 18 6 -0.000000528 0.000000834 0.000000528 19 6 -0.000000026 0.000000785 0.000000407 20 6 -0.000000062 0.000000158 0.000000165 21 6 -0.000000037 -0.000000112 -0.000000034 22 6 0.000000012 -0.000000031 -0.000000044 23 6 -0.000000105 -0.000000021 -0.000000088 24 6 0.000000449 0.000000029 0.000000046 25 6 0.000000942 0.000000016 0.000000193 26 6 0.000000904 0.000000016 0.000000152 27 6 0.000001373 -0.000000002 0.000000298 28 6 0.000001901 0.000000072 0.000000413 29 6 0.000001948 0.000000129 0.000000418 30 6 0.000001474 0.000000039 0.000000325 31 6 0.000002356 0.000000155 0.000000652 32 1 -0.000001489 -0.000000670 -0.000000780 33 1 -0.000001713 -0.000000674 -0.000000826 34 1 -0.000001364 0.000000604 0.000000162 35 1 -0.000000487 0.000001210 0.000000764 36 1 0.000000381 -0.000000125 -0.000000009 37 1 -0.000000260 -0.000000005 -0.000000084 38 1 0.000000498 -0.000000017 0.000000088 39 1 0.000001335 0.000000034 0.000000301 40 1 0.000002339 0.000000140 0.000000571 41 1 0.000001492 0.000000071 0.000000359 42 1 -0.000000137 -0.000000724 -0.000000555 43 1 -0.000000562 -0.000000864 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002779 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000019 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 DE= -3.64D-11 DEPred=-3.06D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00324 0.00457 0.00598 0.01070 Eigenvalues --- 0.01159 0.01468 0.01517 0.01700 0.01786 Eigenvalues --- 0.01803 0.01823 0.01877 0.02021 0.02062 Eigenvalues --- 0.02065 0.02124 0.02128 0.02131 0.02168 Eigenvalues --- 0.02170 0.02181 0.02201 0.02208 0.02225 Eigenvalues --- 0.02294 0.02389 0.02417 0.02481 0.02498 Eigenvalues --- 0.02538 0.03878 0.04232 0.04806 0.05126 Eigenvalues --- 0.05495 0.06190 0.06665 0.07107 0.07398 Eigenvalues --- 0.07502 0.08469 0.09373 0.11244 0.12732 Eigenvalues --- 0.14751 0.15630 0.15842 0.15935 0.15963 Eigenvalues --- 0.15995 0.16005 0.16006 0.16017 0.16088 Eigenvalues --- 0.16188 0.16360 0.18551 0.20888 0.22033 Eigenvalues --- 0.22388 0.23003 0.23200 0.23467 0.23778 Eigenvalues --- 0.23932 0.24075 0.24268 0.24729 0.25009 Eigenvalues --- 0.25152 0.25229 0.25304 0.25806 0.26360 Eigenvalues --- 0.27395 0.28216 0.31602 0.33272 0.34333 Eigenvalues --- 0.34423 0.34707 0.34981 0.35227 0.35324 Eigenvalues --- 0.35358 0.35391 0.35439 0.35545 0.35706 Eigenvalues --- 0.35850 0.35968 0.36311 0.36621 0.39138 Eigenvalues --- 0.39765 0.40763 0.41092 0.41753 0.42375 Eigenvalues --- 0.43038 0.43518 0.44886 0.45550 0.45603 Eigenvalues --- 0.46542 0.46712 0.46726 0.47291 0.48452 Eigenvalues --- 0.49094 0.50204 0.51511 0.51955 0.52213 Eigenvalues --- 0.53440 0.53954 0.54277 0.55381 0.57248 Eigenvalues --- 0.59840 0.66015 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.77875826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83390 0.16610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 -0.00000 -0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 -0.00000 -0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 0.00000 0.00000 0.00000 0.00000 2.54919 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.82754 -0.00000 -0.00000 -0.00000 -0.00000 1.82754 R6 2.66082 -0.00000 -0.00000 -0.00000 -0.00000 2.66082 R7 2.56882 -0.00000 -0.00000 -0.00000 -0.00000 2.56882 R8 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R9 2.55577 0.00000 -0.00000 0.00000 0.00000 2.55577 R10 2.49616 -0.00000 0.00000 -0.00000 0.00000 2.49616 R11 2.54519 -0.00000 -0.00000 0.00000 0.00000 2.54519 R12 2.72483 0.00000 -0.00000 0.00000 0.00000 2.72483 R13 2.53791 -0.00000 0.00000 0.00000 0.00000 2.53791 R14 2.52648 -0.00000 -0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 -0.00000 -0.00000 -0.00000 -0.00000 2.19738 R16 2.04438 -0.00000 -0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.93017 0.00000 0.00000 0.00000 0.00000 2.93017 R19 2.05559 -0.00000 -0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R21 2.95466 -0.00000 -0.00000 -0.00000 -0.00000 2.95466 R22 2.79534 -0.00000 0.00000 0.00000 0.00000 2.79534 R23 2.64311 0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63853 0.00000 0.00000 0.00000 0.00000 2.63853 R25 2.62164 0.00000 -0.00000 0.00000 0.00000 2.62164 R26 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R27 2.63840 0.00000 -0.00000 0.00000 0.00000 2.63840 R28 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R29 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R30 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R31 2.60946 -0.00000 -0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 -0.00000 -0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 -0.00000 0.00000 0.00000 0.00000 2.65876 R34 2.04426 -0.00000 -0.00000 -0.00000 -0.00000 2.04426 R35 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R36 2.64892 -0.00000 -0.00000 -0.00000 -0.00000 2.64892 R37 2.65047 -0.00000 -0.00000 -0.00000 -0.00000 2.65047 R38 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R39 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 0.00000 0.00000 0.00000 0.00000 2.64869 R41 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R42 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R43 2.70210 0.00000 0.00000 0.00000 0.00000 2.70210 R44 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R45 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R46 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 -0.00000 -0.00000 -0.00000 -0.00000 1.55398 A2 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A3 1.78768 -0.00000 -0.00000 -0.00000 -0.00000 1.78768 A4 1.78570 0.00000 -0.00000 0.00000 0.00000 1.78570 A5 1.91557 -0.00000 0.00000 -0.00000 -0.00000 1.91557 A6 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A7 2.25380 0.00000 -0.00000 0.00000 0.00000 2.25380 A8 1.95781 -0.00000 -0.00000 -0.00000 -0.00000 1.95781 A9 2.01040 0.00000 0.00000 0.00000 0.00000 2.01040 A10 2.15144 -0.00000 -0.00000 -0.00000 -0.00000 2.15144 A11 2.12132 0.00000 -0.00000 -0.00000 -0.00000 2.12132 A12 1.92542 0.00000 -0.00000 0.00000 0.00000 1.92542 A13 2.21619 -0.00000 -0.00000 0.00000 0.00000 2.21619 A14 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 -0.00000 -0.00000 -0.00000 -0.00000 1.95749 A16 1.87879 -0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A18 1.92160 0.00000 -0.00000 0.00000 0.00000 1.92160 A19 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A20 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A21 1.83569 0.00000 -0.00000 0.00000 0.00000 1.83569 A22 1.95616 0.00000 0.00000 -0.00000 -0.00000 1.95616 A23 1.95673 0.00000 -0.00000 0.00000 -0.00000 1.95673 A24 1.93394 -0.00000 -0.00000 -0.00000 -0.00000 1.93394 A25 1.93083 -0.00000 -0.00000 -0.00000 -0.00000 1.93083 A26 1.85235 0.00000 0.00000 0.00000 0.00000 1.85235 A27 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A28 2.13061 -0.00000 0.00000 0.00000 0.00000 2.13061 A29 2.05883 -0.00000 -0.00000 -0.00000 -0.00000 2.05883 A30 2.07323 0.00000 -0.00000 -0.00000 -0.00000 2.07323 A31 2.13729 -0.00000 0.00000 0.00000 0.00000 2.13729 A32 2.07131 -0.00000 -0.00000 -0.00000 -0.00000 2.07131 A33 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 A34 2.08970 -0.00000 -0.00000 0.00000 0.00000 2.08970 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A37 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A38 2.14177 -0.00000 -0.00000 0.00000 -0.00000 2.14177 A39 2.06954 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 A40 2.04529 -0.00000 -0.00000 -0.00000 -0.00000 2.04529 A41 2.08450 -0.00000 -0.00000 -0.00000 -0.00000 2.08450 A42 2.15280 0.00000 0.00000 0.00000 0.00000 2.15280 A43 2.22981 0.00000 -0.00000 -0.00000 -0.00000 2.22981 A44 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 A45 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A46 1.96704 0.00000 0.00000 0.00000 0.00000 1.96704 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12414 -0.00000 -0.00000 -0.00000 -0.00000 2.12414 A49 1.95088 0.00000 0.00000 0.00000 0.00000 1.95088 A50 2.09830 -0.00000 0.00000 -0.00000 0.00000 2.09830 A51 2.23399 -0.00000 -0.00000 0.00000 -0.00000 2.23399 A52 1.99502 0.00000 0.00000 -0.00000 -0.00000 1.99502 A53 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A54 2.18760 -0.00000 -0.00000 -0.00000 -0.00000 2.18760 A55 2.12236 -0.00000 -0.00000 -0.00000 -0.00000 2.12236 A56 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 A57 2.08068 0.00000 0.00000 0.00000 0.00000 2.08068 A58 2.10480 0.00000 -0.00000 0.00000 0.00000 2.10480 A59 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A60 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08927 -0.00000 -0.00000 -0.00000 -0.00000 2.08927 A62 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A63 2.09511 -0.00000 -0.00000 -0.00000 -0.00000 2.09511 A64 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A65 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A66 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09350 A67 2.08827 -0.00000 -0.00000 -0.00000 -0.00000 2.08827 A68 2.09455 -0.00000 -0.00000 -0.00000 -0.00000 2.09455 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10604 0.00000 -0.00000 0.00000 0.00000 2.10604 A71 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 A72 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A73 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 A74 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 -0.00687 -0.00000 -0.00000 0.00000 0.00000 -0.00687 D2 3.08037 -0.00000 -0.00000 0.00000 -0.00000 3.08037 D3 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00189 D4 3.13678 0.00000 -0.00000 0.00000 -0.00000 3.13678 D5 -2.88456 0.00000 0.00000 0.00000 0.00000 -2.88456 D6 -0.78180 -0.00000 0.00000 0.00000 0.00000 -0.78180 D7 1.29933 0.00000 0.00000 0.00000 0.00000 1.29933 D8 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D9 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D10 -0.00440 0.00000 -0.00000 0.00000 0.00000 -0.00440 D11 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D12 -0.00379 0.00000 -0.00000 0.00000 0.00000 -0.00379 D13 -3.11446 0.00000 -0.00000 0.00000 0.00000 -3.11446 D14 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D15 -3.13303 -0.00000 0.00000 -0.00000 -0.00000 -3.13303 D16 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D17 -3.13801 -0.00000 0.00000 -0.00000 -0.00000 -3.13801 D18 3.11288 -0.00000 0.00000 -0.00000 -0.00000 3.11288 D19 -0.03057 0.00000 0.00000 0.00000 0.00000 -0.03057 D20 1.78131 0.00000 -0.00000 0.00000 0.00000 1.78131 D21 -0.33505 0.00000 -0.00000 0.00000 0.00000 -0.33505 D22 -2.41225 0.00000 -0.00000 0.00000 0.00000 -2.41225 D23 -1.32275 0.00000 -0.00000 0.00000 0.00000 -1.32275 D24 2.84407 0.00000 -0.00000 0.00000 0.00000 2.84407 D25 0.76687 0.00000 -0.00000 0.00000 0.00000 0.76687 D26 0.01012 0.00000 0.00000 -0.00000 0.00000 0.01012 D27 -3.07948 0.00000 0.00000 -0.00000 0.00000 -3.07948 D28 -0.00880 -0.00000 -0.00000 0.00000 -0.00000 -0.00880 D29 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D30 1.14141 -0.00000 0.00000 -0.00000 -0.00000 1.14141 D31 -0.97593 -0.00000 0.00000 -0.00000 -0.00000 -0.97593 D32 -3.02545 0.00000 -0.00000 -0.00000 -0.00000 -3.02545 D33 -3.05021 -0.00000 0.00000 -0.00000 -0.00000 -3.05021 D34 1.11564 -0.00000 0.00000 -0.00000 -0.00000 1.11564 D35 -0.93388 -0.00000 -0.00000 -0.00000 -0.00000 -0.93388 D36 -0.96141 -0.00000 0.00000 -0.00000 -0.00000 -0.96141 D37 -3.07875 0.00000 0.00000 -0.00000 -0.00000 -3.07875 D38 1.15491 0.00000 -0.00000 -0.00000 -0.00000 1.15491 D39 -0.04185 -0.00000 -0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12986 0.00000 -0.00000 -0.00000 -0.00000 -3.12986 D41 2.00288 -0.00000 -0.00000 -0.00000 -0.00000 2.00288 D42 -1.08513 -0.00000 -0.00000 -0.00000 -0.00000 -1.08513 D43 -2.18332 -0.00000 -0.00000 -0.00000 -0.00000 -2.18332 D44 1.01186 -0.00000 -0.00000 -0.00000 -0.00000 1.01186 D45 0.11272 0.00000 0.00000 -0.00000 0.00000 0.11272 D46 -3.02568 0.00000 -0.00000 -0.00000 -0.00000 -3.02568 D47 -1.93034 0.00000 0.00000 -0.00000 0.00000 -1.93034 D48 1.21444 0.00000 0.00000 -0.00000 -0.00000 1.21444 D49 2.25383 0.00000 0.00000 -0.00000 0.00000 2.25383 D50 -0.88457 0.00000 0.00000 -0.00000 -0.00000 -0.88457 D51 -3.11165 0.00000 0.00000 0.00000 0.00000 -3.11165 D52 -0.02672 0.00000 0.00000 0.00000 0.00000 -0.02672 D53 -0.02146 0.00000 -0.00000 -0.00000 -0.00000 -0.02146 D54 3.06347 0.00000 -0.00000 0.00000 0.00000 3.06347 D55 0.05210 -0.00000 -0.00000 -0.00000 -0.00000 0.05210 D56 -3.12675 -0.00000 -0.00000 -0.00000 -0.00000 -3.12675 D57 -3.03690 -0.00000 -0.00000 0.00000 0.00000 -3.03690 D58 0.06743 0.00000 -0.00000 0.00000 0.00000 0.06743 D59 3.13886 -0.00000 -0.00000 0.00000 0.00000 3.13886 D60 -0.05139 -0.00000 0.00000 -0.00000 -0.00000 -0.05139 D61 0.05176 -0.00000 -0.00000 -0.00000 -0.00000 0.05176 D62 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D63 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08193 -0.00000 -0.00000 -0.00000 -0.00000 0.08193 D65 0.08130 -0.00000 -0.00000 0.00000 0.00000 0.08130 D66 -3.01029 -0.00000 -0.00000 0.00000 -0.00000 -3.01029 D67 -0.03586 0.00000 0.00000 -0.00000 0.00000 -0.03586 D68 3.05330 0.00000 0.00000 0.00000 0.00000 3.05330 D69 3.06528 0.00000 0.00000 -0.00000 -0.00000 3.06528 D70 -0.03826 -0.00000 -0.00000 -0.00000 -0.00000 -0.03826 D71 0.07701 0.00000 -0.00000 -0.00000 -0.00000 0.07701 D72 -3.12352 -0.00000 -0.00000 -0.00000 -0.00000 -3.12352 D73 -3.06772 0.00000 -0.00000 0.00000 -0.00000 -3.06772 D74 0.01493 0.00000 -0.00000 -0.00000 -0.00000 0.01493 D75 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D76 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D77 -3.13078 -0.00000 0.00000 -0.00000 0.00000 -3.13078 D78 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D79 -3.08313 0.00000 0.00000 0.00000 0.00000 -3.08312 D80 0.05873 0.00000 0.00000 0.00000 0.00000 0.05874 D81 0.06897 0.00000 0.00000 -0.00000 0.00000 0.06897 D82 -3.07235 0.00000 0.00000 -0.00000 0.00000 -3.07235 D83 -3.13888 -0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00769 0.00000 0.00000 0.00000 0.00000 0.00769 D85 0.00244 -0.00000 0.00000 0.00000 0.00000 0.00244 D86 -3.13417 0.00000 0.00000 0.00000 0.00000 -3.13417 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D89 -0.00222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00222 D90 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D93 3.13591 -0.00000 -0.00000 -0.00000 -0.00000 3.13591 D94 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13900 -0.00000 -0.00000 -0.00000 -0.00000 3.13900 D98 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00128 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14074 -0.00000 -0.00000 0.00000 0.00000 -3.14074 D102 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14066 -0.00000 -0.00000 -0.00000 -0.00000 3.14066 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 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=-1.755899D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7724 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6826 -DE/DX = 0.0 ! ! R3 R(2,17) 1.349 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3754 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.408 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3211 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3525 -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) 1.343 -DE/DX = 0.0 ! ! R14 R(9,24) 1.337 -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) 1.5506 -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) 1.5635 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4792 -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) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3861 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0903 -DE/DX = 0.0 ! ! R30 R(19,20) 1.37 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3809 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.407 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0818 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4712 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4017 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4026 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3851 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0367 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.3027 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4263 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3131 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7543 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0841 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1332 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.174 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1873 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2684 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5428 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3183 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9782 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7034 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.1557 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6469 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2908 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0993 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9915 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6399 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1775 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0798 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1125 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8067 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6284 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.132 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8949 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0747 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.962 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7874 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4577 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6773 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2276 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7309 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9832 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.1391 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.081 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7143 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.5759 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1863 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4332 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.3466 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7588 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9636 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2774 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7033 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5176 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7044 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7769 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2237 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9981 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3063 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3509 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3404 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6025 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1832 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2143 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5964 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8784 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5246 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7064 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2524 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0412 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1665 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8851 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9485 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6492 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0086 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3421 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.667 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1618 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1711 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0222 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9836 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3939 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.492 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1085 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7242 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.273 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.7938 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.446 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1181 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6796 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2521 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.86 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2174 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4452 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0605 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5093 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3116 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7948 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3549 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7515 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0616 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1971 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2118 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.788 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9533 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9386 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5798 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4411 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5043 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9655 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3979 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9169 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3456 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.764 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9213 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.5075 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.0847 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3995 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1718 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3976 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3277 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7566 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1735 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0948 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.9751 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.4585 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3588 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.6006 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5821 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.135 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.6823 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2846 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5308 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2296 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.5241 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9852 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1496 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.0016 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.8636 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8437 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9442 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9657 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8222 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1705 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.6943 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6582 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.477 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0544 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9413 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.6276 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.1921 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4126 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9644 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7675 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8555 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1984 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6283 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3802 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0498 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.6501 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.3653 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.9519 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.0327 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8448 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4409 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1398 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5745 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8577 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.068 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1273 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.947 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0467 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9588 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6742 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2379 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0606 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9638 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8516 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.124 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0731 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9667 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9514 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0089 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0218 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9467 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9384 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189646 5.354940 7.721910 2 9 0 -0.343026 7.430804 1.432037 3 9 0 2.933156 10.160935 4.812348 4 8 0 2.702835 5.928979 5.037033 5 1 0 1.756612 5.737614 4.979523 6 7 0 5.193960 6.071043 1.653742 7 7 0 4.919582 8.138435 2.532156 8 7 0 4.745617 7.190827 3.481320 9 7 0 1.869570 7.727541 8.747033 10 7 0 -0.082236 9.143628 15.958654 11 6 0 5.186209 7.416321 1.458719 12 6 0 4.908670 5.968552 2.939576 13 6 0 4.396796 7.547452 4.834193 14 6 0 2.891370 7.321318 5.128899 15 6 0 2.002004 8.103457 4.108141 16 6 0 1.188002 7.402456 3.212434 17 6 0 0.435618 8.118392 2.292656 18 6 0 0.421482 9.514397 2.275419 19 6 0 1.254633 10.208493 3.138694 20 6 0 2.034337 9.495964 4.011255 21 6 0 2.538001 7.843995 6.466829 22 6 0 2.189429 7.122547 7.591465 23 6 0 1.766574 5.502937 9.343719 24 6 0 1.638299 6.850057 9.728864 25 6 0 1.271954 7.319317 11.074234 26 6 0 1.091369 6.426539 12.139708 27 6 0 0.743065 6.891324 13.398371 28 6 0 0.570830 8.266457 13.607881 29 6 0 0.751230 9.168691 12.549348 30 6 0 1.098954 8.693441 11.295697 31 6 0 0.210801 8.750004 14.904472 32 1 0 5.388911 7.878432 0.501774 33 1 0 4.812394 5.058292 3.513261 34 1 0 1.161684 6.319865 3.175566 35 1 0 -0.284937 10.012330 1.610743 36 1 0 2.547355 8.921900 6.592234 37 1 0 1.621463 4.619822 9.951406 38 1 0 1.224937 5.359445 12.000395 39 1 0 0.605431 6.195795 14.218774 40 1 0 0.617833 10.232227 12.714454 41 1 0 1.239675 9.383213 10.471282 42 1 0 4.652007 8.595415 4.975210 43 1 0 4.972904 6.932408 5.529568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091272 0.000000 3 F 5.667093 5.441828 0.000000 4 O 2.793107 4.952650 4.244170 0.000000 5 H 2.802613 4.456460 4.580172 0.967091 0.000000 6 N 6.808918 5.705814 5.640501 4.203872 4.794513 7 N 6.491066 5.422734 3.638086 4.008749 4.664539 8 N 5.280726 5.491032 3.725344 2.861024 3.645626 9 N 2.604335 7.648058 4.747038 4.206335 4.262241 10 N 9.346634 14.629572 11.591706 11.720597 11.641461 11 C 7.242668 5.529318 4.884258 4.602571 5.193867 12 C 5.535371 5.656073 4.998600 3.044109 3.761673 13 C 4.244706 5.835597 2.995499 2.351617 3.204248 14 C 3.329079 4.913256 2.857512 1.408046 1.953998 15 C 4.544104 3.621209 2.365623 2.466244 2.533128 16 C 5.052819 2.348332 3.635175 2.791955 2.493516 17 C 6.339564 1.348973 4.093718 4.179163 3.825230 18 C 7.077553 2.374264 3.628020 5.068166 4.833099 19 C 6.740704 3.630530 2.370827 4.900533 4.861008 20 C 5.562478 4.070517 1.375432 3.771272 3.890999 21 C 2.809266 5.815512 2.874311 2.395574 2.694344 22 C 1.772414 6.666851 4.184306 2.865888 2.987911 23 C 1.682604 8.412002 6.602361 4.427826 4.370512 24 C 2.562659 8.549868 6.067182 4.898459 4.879320 25 C 3.992369 9.777144 7.074291 6.358322 6.315234 26 C 4.676695 10.849896 8.427817 7.300163 7.223947 27 C 6.056012 12.027625 9.444926 8.641688 8.557763 28 C 6.763295 12.238653 9.302206 9.136120 9.069161 29 C 6.318061 11.305407 8.099785 8.410670 8.371698 30 C 5.010704 10.048151 6.895770 7.027486 7.004533 31 C 8.187276 13.548192 10.547649 10.561002 10.486593 32 H 8.290578 5.824162 5.460916 5.619960 6.150361 33 H 4.967849 6.044721 5.590718 2.744123 3.456762 34 H 4.759940 2.556996 4.535526 2.448061 1.986761 35 H 8.072248 2.588356 4.541859 6.110646 5.812899 36 H 3.758634 6.099615 2.202735 3.376448 3.655925 37 H 2.415343 9.183707 7.670358 5.199454 5.097778 38 H 4.385900 10.882978 8.811376 7.141216 7.051123 39 H 6.739883 12.881206 10.470028 9.422031 9.321958 40 H 7.154301 11.664654 8.234627 9.044776 9.018177 41 H 4.968750 9.382152 5.957873 6.603304 6.611885 42 H 4.910017 6.233839 2.330628 3.303480 4.068214 43 H 3.878310 6.730325 3.885661 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006893 6.935136 6.023906 0.000000 10 N 15.553442 14.363128 13.520557 7.604099 0.000000 11 C 1.359363 1.320910 2.082278 8.013518 15.523795 12 C 1.321084 2.207827 1.346859 6.786511 14.299883 13 C 3.595904 2.433504 1.441916 4.661504 12.098064 14 C 4.352220 3.394760 2.483903 3.781533 11.377467 15 C 4.510361 3.316205 2.958582 4.655983 12.077280 16 C 4.499986 3.863823 3.574032 5.585875 12.927154 17 C 5.219355 4.490400 4.566113 6.623289 13.714182 18 C 5.917746 4.710848 5.054831 6.868159 13.697523 19 C 5.902701 4.252632 4.627167 6.163338 12.933388 20 C 5.222181 3.515005 3.597989 5.057872 12.138549 21 C 5.776096 4.608718 3.770074 2.379011 9.932242 22 C 6.737167 5.838011 4.840666 1.343006 8.902532 23 C 8.438333 7.955168 6.789064 2.305537 7.773680 24 C 8.857606 8.013698 6.985940 1.336958 6.857915 25 C 10.280369 9.324336 8.350759 2.437141 5.386975 26 C 11.265572 10.482884 9.428963 3.715971 4.831591 27 C 12.586486 11.707827 10.698505 4.858313 3.508425 28 C 13.003639 11.899568 11.006046 5.060138 2.592693 29 C 12.167477 10.898657 10.104266 4.217249 3.509796 30 C 10.798766 9.576267 8.753312 2.832402 4.831257 31 C 14.408003 13.252201 12.388865 6.458405 1.162803 32 H 2.152137 2.100077 3.124792 8.966205 16.445343 33 H 2.151527 3.234399 2.133819 6.570956 13.983389 34 H 4.317072 4.224094 3.700897 5.789983 13.150222 35 H 6.749363 5.607807 6.063531 7.796717 14.375614 36 H 6.286542 4.767128 4.184107 2.555200 9.731071 37 H 9.149863 8.848926 7.631016 3.342153 7.710671 38 H 11.104627 10.536638 9.398073 4.075266 5.629970 39 H 13.377227 12.608045 11.550937 5.821017 3.491388 40 H 12.672638 11.250254 10.561225 4.855999 3.492847 41 H 10.215471 8.838603 8.121437 2.472054 5.649434 42 H 4.206937 2.499788 2.052641 4.766741 11.972871 43 H 3.976537 3.231382 2.076959 4.540374 11.798719 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329610 3.269955 1.550579 0.000000 15 C 4.198898 3.791051 2.563459 1.563541 0.000000 16 C 4.365932 3.996736 3.598261 2.565323 1.398675 17 C 4.874061 5.004849 4.740919 3.835403 2.397868 18 C 5.269871 5.757514 5.120481 4.364893 2.801370 19 C 5.106450 5.600780 4.452982 3.869832 2.435071 20 C 4.557922 4.674711 3.170985 2.590892 1.396249 21 C 5.681292 4.645306 2.491697 1.479229 2.432699 22 C 6.832098 5.510540 3.557466 2.568359 3.623653 23 C 8.805007 7.148609 5.606597 4.726138 5.850590 24 C 9.016852 7.587280 5.661578 4.790820 5.770254 25 C 10.382144 9.012377 6.982463 6.161942 7.048000 26 C 11.481764 9.971157 8.096471 7.293290 8.255143 27 C 12.750389 11.295581 9.334098 8.554781 9.453177 28 C 13.024077 11.743507 9.598572 8.841456 9.608324 29 C 12.072360 10.948649 8.685746 7.940784 8.599601 30 C 10.728598 9.579338 7.344391 6.566954 7.268050 31 C 14.398668 13.151623 10.971745 10.236622 10.962992 32 H 1.081841 3.133872 4.456871 5.287568 4.952540 33 H 3.149790 1.080258 2.848420 3.379630 4.186311 34 H 4.510718 3.770811 3.837182 2.794680 2.181063 35 H 6.057707 6.715019 6.195553 5.450494 3.887273 36 H 5.965173 5.257374 2.898318 2.195805 2.671699 37 H 9.625671 7.860697 6.516084 5.671624 6.813536 38 H 11.447678 9.799967 8.136493 7.337807 8.391729 39 H 13.612208 12.074346 10.211356 9.440242 10.383376 40 H 12.469601 11.495149 9.142598 8.437003 8.973083 41 H 10.033448 9.046990 6.716710 5.959913 6.535173 42 H 3.747178 3.333180 1.087771 2.178712 2.831316 43 H 4.105056 2.764273 1.092578 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807797 2.398976 1.386056 0.000000 20 C 2.395240 2.721615 2.369550 1.370036 0.000000 21 C 3.550851 4.681776 4.983756 4.279529 3.002087 22 C 4.500791 5.669650 6.091546 5.497643 4.298263 23 C 6.444809 7.637377 8.237836 7.804273 6.667168 24 C 6.555286 7.638868 8.008321 7.406527 6.312585 25 C 7.862688 8.857431 9.108284 8.445143 7.429986 26 C 8.980978 10.012832 10.357983 9.764634 8.739697 27 C 10.208454 11.177527 11.432584 10.794733 9.826977 28 C 10.449532 11.317001 11.401945 10.669722 9.785130 29 C 9.512534 10.315156 10.285031 9.481298 8.640168 30 C 8.186191 9.045741 9.082861 8.297971 7.387969 31 C 11.809935 12.629623 12.653919 11.901693 11.069956 32 H 5.022138 5.272566 5.522458 5.429069 5.117229 33 H 4.326871 5.478162 6.377243 6.270768 5.259138 34 H 1.083538 2.131056 3.400471 3.889914 3.398163 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947100 4.857100 4.848224 3.905559 2.693360 37 H 7.303744 8.503097 9.182461 8.819345 7.696273 38 H 9.022390 10.122994 10.605863 10.101678 9.032845 39 H 11.087603 12.081287 12.397205 11.802177 10.822493 40 H 9.930815 10.635571 10.465529 9.596940 8.848403 41 H 7.524423 8.314818 8.237646 7.378899 6.509696 42 H 4.065693 5.020118 5.102033 4.185327 2.931279 43 H 4.462682 5.698344 6.162110 5.502232 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380868 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224066 1.406955 0.000000 25 C 4.806906 3.606960 2.557062 1.471201 0.000000 26 C 6.023577 4.730399 3.021009 2.508120 1.401748 27 C 7.223271 5.988788 4.406290 3.777357 2.421675 28 C 7.419087 6.334481 5.220146 4.265261 2.794283 29 C 6.476450 5.552992 4.974407 3.757404 2.422250 30 C 5.109832 4.168714 3.799375 2.478694 1.402567 31 C 8.799462 7.748784 6.624639 5.695127 4.224173 32 H 6.611411 7.814843 9.846029 10.013183 11.359527 33 H 4.653661 5.269994 6.593100 7.205485 8.649581 34 H 3.879387 4.604425 6.251350 6.591964 7.962413 35 H 6.020982 7.088185 9.183802 8.922034 9.961621 36 H 1.085216 2.089078 4.457532 3.867476 4.927803 37 H 4.835040 3.486480 1.081773 2.241374 2.944516 38 H 6.206245 4.845352 2.715122 2.748208 2.168198 39 H 8.157453 6.876710 5.059098 4.653404 3.405097 40 H 6.958701 6.195566 5.920105 4.625384 3.406353 41 H 4.482241 3.782325 4.074992 2.669638 2.150410 42 H 2.694176 3.883095 6.080544 5.892872 7.088814 43 H 2.763729 3.469193 5.183790 5.362878 6.677578 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430494 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490731 13.743379 13.969056 12.973700 11.643743 33 H 9.493877 10.845959 11.409844 10.725637 9.357898 34 H 8.965053 10.247319 10.628807 9.805716 8.460162 35 H 11.207640 12.237059 12.153671 11.019911 9.871826 36 H 6.254694 7.328178 7.318167 6.226892 4.926726 37 H 2.886848 4.220530 5.269876 5.310256 4.321402 38 H 1.084407 2.129129 3.385645 3.877641 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398170 3.876078 3.395991 2.145450 1.084089 42 H 8.289282 9.441048 9.554436 8.538869 7.251369 43 H 7.682198 8.933715 9.296079 8.491219 7.166377 31 32 33 34 35 31 C 0.000000 32 H 15.330041 0.000000 33 H 12.828214 4.165888 0.000000 34 H 12.015698 5.239060 3.877278 0.000000 35 H 13.362726 6.162458 7.358318 4.263294 0.000000 36 H 8.636107 6.801247 5.434881 4.512682 5.833195 37 H 6.601609 10.682123 7.198889 7.000968 10.113365 38 H 4.577994 12.486083 9.219109 8.877163 11.483637 39 H 2.673929 14.624262 11.558566 11.057905 13.203073 40 H 2.675601 13.321152 11.358956 10.324376 11.142520 41 H 4.594857 10.902826 8.937746 7.913132 9.012734 42 H 10.878348 4.590067 3.830699 4.538635 6.140090 43 H 10.670993 5.132908 2.757457 4.521276 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609696 2.214189 0.000000 39 H 8.328676 4.661164 2.450403 0.000000 40 H 6.551457 6.335677 4.962103 4.307658 0.000000 41 H 4.119448 4.806863 4.304546 4.960403 2.477768 42 H 2.674120 7.053515 8.459879 10.371906 8.879731 43 H 3.312193 6.011061 7.641536 9.752934 9.026518 41 42 43 41 H 0.000000 42 H 6.517012 0.000000 43 H 6.660628 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): 0.3149437 0.0583570 0.0551879 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04410 -24.75474 -24.75030 -19.23550 -14.46931 Alpha occ. eigenvalues -- -14.41068 -14.40050 -14.38414 -14.36891 -10.32634 Alpha occ. eigenvalues -- -10.31563 -10.29700 -10.29617 -10.29426 -10.28890 Alpha occ. eigenvalues -- -10.28299 -10.28122 -10.27570 -10.27309 -10.26931 Alpha occ. eigenvalues -- -10.26140 -10.26043 -10.25144 -10.24884 -10.24811 Alpha occ. eigenvalues -- -10.24486 -10.24036 -10.22780 -10.21875 -10.19182 Alpha occ. eigenvalues -- -8.05924 -6.00541 -6.00169 -5.99994 -1.24117 Alpha occ. eigenvalues -- -1.23023 -1.11239 -1.09472 -1.02612 -0.93915 Alpha occ. eigenvalues -- -0.93435 -0.90823 -0.88813 -0.87096 -0.86061 Alpha occ. eigenvalues -- -0.85675 -0.82648 -0.79331 -0.79210 -0.76465 Alpha occ. eigenvalues -- -0.75451 -0.73794 -0.68903 -0.67811 -0.65151 Alpha occ. eigenvalues -- -0.64877 -0.63250 -0.62358 -0.61925 -0.60953 Alpha occ. eigenvalues -- -0.59556 -0.58237 -0.56513 -0.56151 -0.54572 Alpha occ. eigenvalues -- -0.53777 -0.52932 -0.51692 -0.50819 -0.50686 Alpha occ. eigenvalues -- -0.49216 -0.48320 -0.47590 -0.47198 -0.46871 Alpha occ. eigenvalues -- -0.46760 -0.45522 -0.45416 -0.44824 -0.44419 Alpha occ. eigenvalues -- -0.43754 -0.43442 -0.42945 -0.42477 -0.42284 Alpha occ. eigenvalues -- -0.41851 -0.40020 -0.39633 -0.38475 -0.38349 Alpha occ. eigenvalues -- -0.38203 -0.37689 -0.36825 -0.35724 -0.35271 Alpha occ. eigenvalues -- -0.34683 -0.33580 -0.33380 -0.32560 -0.32109 Alpha occ. eigenvalues -- -0.30619 -0.29631 -0.28892 -0.28115 -0.26883 Alpha occ. eigenvalues -- -0.26325 -0.24137 -0.19329 Alpha virt. eigenvalues -- -0.15801 -0.07720 -0.02765 -0.01800 -0.00103 Alpha virt. eigenvalues -- 0.00402 0.00790 0.01380 0.02671 0.03236 Alpha virt. eigenvalues -- 0.04986 0.06601 0.08681 0.09773 0.10311 Alpha virt. eigenvalues -- 0.10888 0.12032 0.12867 0.13869 0.14042 Alpha virt. eigenvalues -- 0.15094 0.15434 0.15737 0.16442 0.17012 Alpha virt. eigenvalues -- 0.17376 0.17619 0.17831 0.18399 0.19048 Alpha virt. eigenvalues -- 0.20028 0.20456 0.20847 0.21968 0.22234 Alpha virt. eigenvalues -- 0.23008 0.23971 0.24790 0.25596 0.26586 Alpha virt. eigenvalues -- 0.27212 0.28634 0.29306 0.30110 0.30490 Alpha virt. eigenvalues -- 0.32211 0.32616 0.34305 0.34764 0.35395 Alpha virt. eigenvalues -- 0.36195 0.37417 0.38333 0.39874 0.40050 Alpha virt. eigenvalues -- 0.41148 0.43058 0.44452 0.45378 0.46962 Alpha virt. eigenvalues -- 0.47680 0.48420 0.48977 0.49717 0.49999 Alpha virt. eigenvalues -- 0.50515 0.51555 0.52239 0.53285 0.53659 Alpha virt. eigenvalues -- 0.53848 0.54092 0.54719 0.54894 0.55537 Alpha virt. eigenvalues -- 0.56148 0.56452 0.57358 0.57814 0.57962 Alpha virt. eigenvalues -- 0.58703 0.59007 0.59411 0.59586 0.60051 Alpha virt. eigenvalues -- 0.60515 0.61434 0.61806 0.62228 0.62522 Alpha virt. eigenvalues -- 0.63915 0.64238 0.64918 0.65368 0.65650 Alpha virt. eigenvalues -- 0.66199 0.66593 0.66804 0.67200 0.68126 Alpha virt. eigenvalues -- 0.69891 0.70438 0.70583 0.71291 0.72083 Alpha virt. eigenvalues -- 0.72325 0.72935 0.73841 0.74600 0.75676 Alpha virt. eigenvalues -- 0.76029 0.77095 0.77450 0.77622 0.78441 Alpha virt. eigenvalues -- 0.78898 0.79207 0.79660 0.80160 0.80495 Alpha virt. eigenvalues -- 0.81879 0.82374 0.83134 0.83376 0.83590 Alpha virt. eigenvalues -- 0.83997 0.84704 0.85859 0.86191 0.86554 Alpha virt. eigenvalues -- 0.86906 0.87692 0.88012 0.88539 0.88975 Alpha virt. eigenvalues -- 0.89962 0.90185 0.90568 0.91633 0.92425 Alpha virt. eigenvalues -- 0.92824 0.93914 0.94483 0.94983 0.96527 Alpha virt. eigenvalues -- 0.97317 0.98062 0.98914 0.99500 1.00744 Alpha virt. eigenvalues -- 1.01658 1.02659 1.04136 1.05509 1.06321 Alpha virt. eigenvalues -- 1.07802 1.09748 1.11157 1.11473 1.12788 Alpha virt. eigenvalues -- 1.13133 1.15081 1.16106 1.16544 1.18152 Alpha virt. eigenvalues -- 1.19314 1.20105 1.21571 1.22593 1.22654 Alpha virt. eigenvalues -- 1.23904 1.23958 1.25006 1.25549 1.27581 Alpha virt. eigenvalues -- 1.27808 1.29556 1.30060 1.30553 1.31117 Alpha virt. eigenvalues -- 1.31473 1.32876 1.34353 1.35097 1.35508 Alpha virt. eigenvalues -- 1.36415 1.36509 1.37141 1.37500 1.38134 Alpha virt. eigenvalues -- 1.39100 1.39890 1.40987 1.41800 1.42296 Alpha virt. eigenvalues -- 1.43687 1.44359 1.45494 1.46205 1.46940 Alpha virt. eigenvalues -- 1.47477 1.48654 1.49406 1.49835 1.50211 Alpha virt. eigenvalues -- 1.51396 1.51521 1.53109 1.53777 1.54873 Alpha virt. eigenvalues -- 1.57430 1.58288 1.61470 1.62714 1.64106 Alpha virt. eigenvalues -- 1.65980 1.66772 1.68508 1.70202 1.71662 Alpha virt. eigenvalues -- 1.72778 1.74379 1.75451 1.76163 1.76853 Alpha virt. eigenvalues -- 1.77699 1.78192 1.78987 1.79811 1.80655 Alpha virt. eigenvalues -- 1.81349 1.81792 1.82809 1.83174 1.84354 Alpha virt. eigenvalues -- 1.85120 1.86874 1.87617 1.88160 1.88628 Alpha virt. eigenvalues -- 1.89290 1.91097 1.91327 1.91776 1.92057 Alpha virt. eigenvalues -- 1.92850 1.92886 1.94629 1.95024 1.95803 Alpha virt. eigenvalues -- 1.95922 1.96540 1.96923 1.98007 1.99295 Alpha virt. eigenvalues -- 2.00132 2.00927 2.02394 2.02638 2.03224 Alpha virt. eigenvalues -- 2.04716 2.05217 2.05820 2.06503 2.07014 Alpha virt. eigenvalues -- 2.08332 2.09468 2.09977 2.10627 2.11436 Alpha virt. eigenvalues -- 2.12416 2.12785 2.14396 2.15577 2.16826 Alpha virt. eigenvalues -- 2.18612 2.19944 2.21922 2.22725 2.24315 Alpha virt. eigenvalues -- 2.24568 2.25514 2.26521 2.27559 2.28004 Alpha virt. eigenvalues -- 2.28011 2.29357 2.30266 2.30446 2.31267 Alpha virt. eigenvalues -- 2.31859 2.32621 2.34119 2.35162 2.36801 Alpha virt. eigenvalues -- 2.37331 2.38623 2.39257 2.39534 2.40270 Alpha virt. eigenvalues -- 2.42256 2.42879 2.43426 2.43957 2.44911 Alpha virt. eigenvalues -- 2.47011 2.47324 2.48107 2.49065 2.49401 Alpha virt. eigenvalues -- 2.49652 2.50924 2.51604 2.52479 2.52764 Alpha virt. eigenvalues -- 2.54627 2.55427 2.57088 2.58368 2.59356 Alpha virt. eigenvalues -- 2.59624 2.60231 2.61463 2.62259 2.63015 Alpha virt. eigenvalues -- 2.63514 2.64129 2.64321 2.65855 2.66439 Alpha virt. eigenvalues -- 2.66981 2.67979 2.69627 2.69961 2.70879 Alpha virt. eigenvalues -- 2.71967 2.74445 2.76188 2.77032 2.77677 Alpha virt. eigenvalues -- 2.80547 2.81468 2.82413 2.82982 2.83153 Alpha virt. eigenvalues -- 2.84861 2.87296 2.88859 2.90745 2.93878 Alpha virt. eigenvalues -- 2.95205 2.96409 2.97616 2.98477 3.04340 Alpha virt. eigenvalues -- 3.05008 3.06778 3.07129 3.09233 3.12480 Alpha virt. eigenvalues -- 3.14531 3.16613 3.18177 3.19280 3.21084 Alpha virt. eigenvalues -- 3.25576 3.26513 3.30669 3.33137 3.36205 Alpha virt. eigenvalues -- 3.39019 3.41490 3.41973 3.44688 3.44881 Alpha virt. eigenvalues -- 3.48576 3.51447 3.52009 3.57213 3.67730 Alpha virt. eigenvalues -- 3.79391 3.83801 3.94966 4.03729 4.04594 Alpha virt. eigenvalues -- 4.05993 4.08957 4.11987 4.13268 4.15320 Alpha virt. eigenvalues -- 4.15618 4.17670 4.18916 4.22908 4.23347 Alpha virt. eigenvalues -- 4.29108 4.32437 4.34586 4.38573 4.42112 Alpha virt. eigenvalues -- 4.42886 4.43479 4.47435 4.53855 4.62852 Alpha virt. eigenvalues -- 4.65045 4.71414 4.78817 4.90843 5.20421 Alpha virt. eigenvalues -- 5.47992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.178763 -0.000000 -0.000003 0.023042 -0.001002 0.000000 2 F -0.000000 9.113609 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157366 0.000010 0.000001 0.000000 4 O 0.023042 0.000000 0.000010 8.204055 0.290070 -0.000059 5 H -0.001002 0.000000 0.000001 0.290070 0.371555 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.778045 7 N 0.000000 0.000000 -0.000057 0.000108 0.000001 -0.068889 8 N -0.000029 -0.000000 -0.000363 -0.002516 -0.000184 -0.075475 9 N -0.074339 -0.000000 -0.000007 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 0.449102 12 C 0.000002 -0.000000 -0.000009 0.004147 -0.000327 0.503512 13 C -0.000057 0.000000 -0.003604 -0.067563 0.008116 0.005678 14 C -0.002029 -0.000020 -0.002017 0.199068 -0.024639 -0.000042 15 C 0.000878 0.004401 -0.062925 -0.035771 -0.006021 -0.000088 16 C -0.000036 -0.042231 0.002016 -0.003636 0.004649 -0.000194 17 C -0.000009 0.271922 0.000162 0.000879 0.000015 -0.000009 18 C 0.000001 -0.042814 0.001834 -0.000006 -0.000030 0.000000 19 C -0.000002 0.004069 -0.038947 -0.000078 0.000006 0.000001 20 C -0.000067 0.000026 0.236610 0.002487 0.000373 0.000009 21 C -0.072971 0.000000 -0.003028 -0.056190 -0.003679 -0.000000 22 C 0.265289 0.000000 0.000866 -0.007652 0.001157 0.000000 23 C 0.318254 0.000000 0.000000 0.000630 -0.000141 0.000000 24 C -0.069939 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001872 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000126 -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 0.000127 -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 -0.040811 33 H 0.000037 -0.000000 0.000000 0.004325 -0.000159 -0.029444 34 H -0.000060 -0.000953 -0.000016 0.007067 0.001083 0.000002 35 H -0.000000 0.000330 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004145 -0.000000 0.019442 0.002644 -0.000027 -0.000000 37 H -0.027144 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000080 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013702 0.002872 -0.000191 -0.000177 43 H 0.001019 -0.000000 0.000154 -0.001369 -0.000271 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.074339 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000057 -0.000363 -0.000007 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002516 0.000235 0.000000 0.000008 0.004147 5 H 0.000001 -0.000184 0.000005 0.000000 0.000001 -0.000327 6 N -0.068889 -0.075475 -0.000000 0.000000 0.449102 0.503512 7 N 6.799896 0.282355 -0.000000 0.000000 0.467419 -0.104074 8 N 0.282355 6.741500 0.000000 0.000000 -0.114852 0.377148 9 N -0.000000 0.000000 6.937699 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.742874 0.000000 0.000000 11 C 0.467419 -0.114852 0.000000 0.000000 4.717641 -0.124630 12 C -0.104074 0.377148 -0.000000 0.000000 -0.124630 4.701260 13 C -0.051513 0.233512 -0.000029 -0.000000 0.008896 -0.041941 14 C -0.001313 -0.044375 0.002696 -0.000000 -0.000078 -0.001821 15 C 0.000813 -0.005945 -0.000091 -0.000000 0.000345 0.000399 16 C -0.000613 0.003781 -0.000001 0.000000 0.000166 0.001671 17 C 0.000026 -0.000120 -0.000000 0.000000 0.000073 0.000017 18 C -0.000038 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000031 -0.000191 -0.000001 0.000000 -0.000010 -0.000010 20 C 0.003512 -0.001985 -0.000020 0.000000 0.000066 -0.000029 21 C -0.000109 0.004724 -0.045886 0.000000 0.000001 0.000277 22 C -0.000001 -0.000002 0.367963 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109367 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.465289 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063786 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005038 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000099 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099699 0.000000 0.000000 29 C -0.000000 0.000000 0.000615 -0.000068 0.000000 -0.000000 30 C 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-0.006476 -0.010029 -0.000166 -0.000157 -0.011198 0.000000 25 C -0.004516 -0.034599 0.002572 0.002744 -0.038681 0.000000 26 C 0.002202 0.374420 -0.026689 0.000449 0.004205 0.000000 27 C 0.000075 -0.028980 0.380393 0.003734 0.000430 -0.000000 28 C 0.000001 0.003274 -0.038308 -0.039130 0.003417 0.000000 29 C 0.000001 0.000497 0.003640 0.380939 -0.031975 -0.000000 30 C -0.000153 0.004069 0.000528 -0.026997 0.378219 -0.000000 31 C 0.000000 -0.000194 -0.005183 -0.005315 -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 0.000359 37 H 0.427779 0.002420 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002420 0.518759 -0.004040 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004040 0.505091 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.506877 -0.004000 0.000000 41 H -0.000007 -0.000122 0.000014 -0.004000 0.508002 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486200 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017058 43 1 S 0.001019 2 F -0.000000 3 F 0.000154 4 O -0.001369 5 H -0.000271 6 N 0.000118 7 N 0.002464 8 N -0.035965 9 N -0.000026 10 N 0.000000 11 C -0.000207 12 C -0.001054 13 C 0.387196 14 C -0.039286 15 C 0.005632 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000026 21 C -0.002767 22 C 0.001100 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 0.001031 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 -0.017058 43 H 0.497923 Mulliken charges: 1 1 S 0.454051 2 F -0.308338 3 F -0.321183 4 O -0.566832 5 H 0.359634 6 N -0.521282 7 N -0.290030 8 N -0.297217 9 N -0.495154 10 N -0.533802 11 C 0.186708 12 C 0.284005 13 C -0.073149 14 C 0.147454 15 C -0.004845 16 C -0.241198 17 C 0.347646 18 C -0.244268 19 C -0.214162 20 C 0.285160 21 C -0.061242 22 C 0.048432 23 C -0.341609 24 C 0.292256 25 C 0.055054 26 C -0.151008 27 C -0.114112 28 C 0.045530 29 C -0.108091 30 C -0.133758 31 C 0.289007 32 H 0.167005 33 H 0.193448 34 H 0.159170 35 H 0.142525 36 H 0.218714 37 H 0.238295 38 H 0.170298 39 H 0.181743 40 H 0.180454 41 H 0.176482 42 H 0.196983 43 H 0.201226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.454051 2 F -0.308338 3 F -0.321183 4 O -0.207197 6 N -0.521282 7 N -0.290030 8 N -0.297217 9 N -0.495154 10 N -0.533802 11 C 0.353712 12 C 0.477453 13 C 0.325060 14 C 0.147454 15 C -0.004845 16 C -0.082028 17 C 0.347646 18 C -0.101744 19 C -0.214162 20 C 0.285160 21 C 0.157473 22 C 0.048432 23 C -0.103314 24 C 0.292256 25 C 0.055054 26 C 0.019290 27 C 0.067631 28 C 0.045530 29 C 0.072363 30 C 0.042724 31 C 0.289007 Electronic spatial extent (au): = 101910.7425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6454 Y= -11.0957 Z= 8.7275 Tot= 14.1316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.2579 YY= -343.5405 ZZ= -153.4154 XY= -8.8573 XZ= 44.0922 YZ= -27.1548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1467 YY= -117.1359 ZZ= 72.9892 XY= -8.8573 XZ= 44.0922 YZ= -27.1548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.1842 YYY= -6001.2299 ZZZ= -4878.6740 XYY= -555.8563 XXY= -1397.0417 XXZ= -1137.0724 XZZ= 124.8277 YZZ= -2150.0336 YYZ= -2023.7392 XYZ= 224.7911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7835.1482 YYYY= -85028.7930 ZZZZ= -107701.4155 XXXY= -8338.3947 XXXZ= -5397.6273 YYYX= -10636.6687 YYYZ= -38224.8591 ZZZX= -424.4877 ZZZY= -50031.1650 XXYY= -12424.5292 XXZZ= -12275.4529 YYZZ= -34700.9086 XXYZ= -8933.3014 YYXZ= -828.3310 ZZXY= 358.8752 N-N= 2.801611635219D+03 E-N=-9.707803279601D+03 KE= 1.741004064088D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\24-Mar-2023\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,2.189645703,5.3 549397588,7.7219097523\F,-0.3430261931,7.4308039442,1.4320374217\F,2.9 331562325,10.1609349677,4.8123482899\O,2.7028350567,5.9289789046,5.037 0329177\H,1.7566122767,5.7376136108,4.9795234549\N,5.1939596129,6.0710 426681,1.653741726\N,4.9195819082,8.1384347251,2.5321557224\N,4.745616 7519,7.1908270951,3.4813204303\N,1.8695696881,7.727540524,8.747033228\ N,-0.0822361557,9.1436283296,15.9586541838\C,5.1862087579,7.4163206173 ,1.4587193782\C,4.9086696664,5.9685522874,2.9395756933\C,4.3967961594, 7.5474516888,4.8341932933\C,2.8913700531,7.3213179387,5.1288985256\C,2 .0020040804,8.1034565358,4.1081406309\C,1.188002477,7.4024556796,3.212 4339985\C,0.435617835,8.118392204,2.2926564338\C,0.4214824306,9.514397 4055,2.2754188421\C,1.2546327797,10.2084931348,3.1386941109\C,2.034336 8639,9.4959643575,4.0112548187\C,2.5380014027,7.8439949205,6.466829364 9\C,2.1894289924,7.1225472367,7.5914651463\C,1.7665739655,5.5029372292 ,9.343718854\C,1.6382989243,6.8500565736,9.7288641302\C,1.2719542194,7 .3193167812,11.0742340532\C,1.0913687659,6.4265388829,12.1397077742\C, 0.7430649295,6.8913243762,13.3983705349\C,0.570829691,8.2664572208,13. 6078811176\C,0.7512297472,9.1686905482,12.549347616\C,1.0989544392,8.6 934414754,11.2956971442\C,0.2108013222,8.7500039046,14.9044720175\H,5. 3889112184,7.8784324419,0.5017739307\H,4.8123935777,5.0582921678,3.513 2613045\H,1.1616835189,6.3198646678,3.1755656252\H,-0.2849373214,10.01 23295535,1.6107434529\H,2.5473551987,8.9218999873,6.5922337533\H,1.621 4631245,4.6198217794,9.9514057067\H,1.224936841,5.3594446271,12.000395 0517\H,0.6054313329,6.1957953642,14.218774493\H,0.6178333724,10.232227 039,12.7144542031\H,1.2396754804,9.3832130784,10.4712817352\H,4.652007 48,8.5954150797,4.9752097867\H,4.9729037925,6.9324076871,5.5295683518\ \Version=ES64L-G16RevA.03\HF=-1753.5480158\RMSD=7.633e-09\RMSF=7.955e- 07\Dipole=0.2539387,-4.3653821,3.4336768\Quadrupole=32.8219912,-87.087 6699,54.2656787,-6.5851936,32.7814729,-20.188959\PG=C01 [X(C21H13F2N5O 1S1)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 6 hours 0 minutes 28.9 seconds. Elapsed time: 0 days 1 hours 30 minutes 13.9 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 12:57:31 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-13238.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.189645703,5.3549397588,7.7219097523 F,0,-0.3430261931,7.4308039442,1.4320374217 F,0,2.9331562325,10.1609349677,4.8123482899 O,0,2.7028350567,5.9289789046,5.0370329177 H,0,1.7566122767,5.7376136108,4.9795234549 N,0,5.1939596129,6.0710426681,1.653741726 N,0,4.9195819082,8.1384347251,2.5321557224 N,0,4.7456167519,7.1908270951,3.4813204303 N,0,1.8695696881,7.727540524,8.747033228 N,0,-0.0822361557,9.1436283296,15.9586541838 C,0,5.1862087579,7.4163206173,1.4587193782 C,0,4.9086696664,5.9685522874,2.9395756933 C,0,4.3967961594,7.5474516888,4.8341932933 C,0,2.8913700531,7.3213179387,5.1288985256 C,0,2.0020040804,8.1034565358,4.1081406309 C,0,1.188002477,7.4024556796,3.2124339985 C,0,0.435617835,8.118392204,2.2926564338 C,0,0.4214824306,9.5143974055,2.2754188421 C,0,1.2546327797,10.2084931348,3.1386941109 C,0,2.0343368639,9.4959643575,4.0112548187 C,0,2.5380014027,7.8439949205,6.4668293649 C,0,2.1894289924,7.1225472367,7.5914651463 C,0,1.7665739655,5.5029372292,9.343718854 C,0,1.6382989243,6.8500565736,9.7288641302 C,0,1.2719542194,7.3193167812,11.0742340532 C,0,1.0913687659,6.4265388829,12.1397077742 C,0,0.7430649295,6.8913243762,13.3983705349 C,0,0.570829691,8.2664572208,13.6078811176 C,0,0.7512297472,9.1686905482,12.549347616 C,0,1.0989544392,8.6934414754,11.2956971442 C,0,0.2108013222,8.7500039046,14.9044720175 H,0,5.3889112184,7.8784324419,0.5017739307 H,0,4.8123935777,5.0582921678,3.5132613045 H,0,1.1616835189,6.3198646678,3.1755656252 H,0,-0.2849373214,10.0123295535,1.6107434529 H,0,2.5473551987,8.9218999873,6.5922337533 H,0,1.6214631245,4.6198217794,9.9514057067 H,0,1.224936841,5.3594446271,12.0003950517 H,0,0.6054313329,6.1957953642,14.218774493 H,0,0.6178333724,10.232227039,12.7144542031 H,0,1.2396754804,9.3832130784,10.4712817352 H,0,4.65200748,8.5954150797,4.9752097867 H,0,4.9729037925,6.9324076871,5.5295683518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7724 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6826 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.349 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3754 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.408 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3211 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3525 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) 1.343 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.337 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) 1.5506 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) 1.5635 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4792 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) 1.3962 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3861 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0903 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.37 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3809 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0852 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.407 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0818 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4712 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4017 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4026 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3862 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4016 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4025 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3851 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0845 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0367 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.3027 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4263 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3131 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7543 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0841 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1332 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.174 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1873 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2684 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5428 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3183 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9782 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7034 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.1557 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6469 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.2908 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0993 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9915 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6399 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.1775 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0798 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1125 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8067 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6284 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.132 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8949 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.0747 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.962 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7874 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.4577 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6773 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2276 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7309 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9832 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.1391 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.081 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7143 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.5759 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.1863 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.4332 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.3466 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.7588 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.9636 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.2774 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7033 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.5176 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7044 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7769 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2237 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9981 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3063 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3509 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3404 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6025 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1832 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2143 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5964 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8784 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5246 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7064 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2524 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0412 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1665 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8851 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9485 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6492 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0086 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3421 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.667 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1618 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.1711 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0222 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9836 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3939 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.492 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1085 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7242 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.273 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.7938 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.446 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1181 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6796 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2521 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.86 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2174 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.4452 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0605 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5093 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3116 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7948 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.3549 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7515 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0616 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1971 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.2118 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.788 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.9533 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 43.9386 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5798 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4411 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5043 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9655 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.3979 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.9169 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.3456 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.764 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9213 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.5075 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.0847 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.3995 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.1718 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.3976 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3277 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.7566 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.1735 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.0948 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.9751 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.4585 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.3588 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.6006 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.5821 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.135 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.6823 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.2846 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5308 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2296 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.5241 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.9852 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1496 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.0016 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.8636 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8437 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.9442 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.9657 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8222 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1705 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.6943 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.6582 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.477 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0544 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.9413 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.6276 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.1921 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.4126 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.9644 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.7675 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.8555 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1984 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6283 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.3802 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0498 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.6501 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.3653 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.9519 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.0327 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8448 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4409 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1398 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5745 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8577 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.068 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1273 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.947 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0467 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9588 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6742 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2379 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0606 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9638 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8516 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.124 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0731 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9667 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9514 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0089 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0218 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9467 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9384 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0135 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 2.189646 5.354940 7.721910 2 9 0 -0.343026 7.430804 1.432037 3 9 0 2.933156 10.160935 4.812348 4 8 0 2.702835 5.928979 5.037033 5 1 0 1.756612 5.737614 4.979523 6 7 0 5.193960 6.071043 1.653742 7 7 0 4.919582 8.138435 2.532156 8 7 0 4.745617 7.190827 3.481320 9 7 0 1.869570 7.727541 8.747033 10 7 0 -0.082236 9.143628 15.958654 11 6 0 5.186209 7.416321 1.458719 12 6 0 4.908670 5.968552 2.939576 13 6 0 4.396796 7.547452 4.834193 14 6 0 2.891370 7.321318 5.128899 15 6 0 2.002004 8.103457 4.108141 16 6 0 1.188002 7.402456 3.212434 17 6 0 0.435618 8.118392 2.292656 18 6 0 0.421482 9.514397 2.275419 19 6 0 1.254633 10.208493 3.138694 20 6 0 2.034337 9.495964 4.011255 21 6 0 2.538001 7.843995 6.466829 22 6 0 2.189429 7.122547 7.591465 23 6 0 1.766574 5.502937 9.343719 24 6 0 1.638299 6.850057 9.728864 25 6 0 1.271954 7.319317 11.074234 26 6 0 1.091369 6.426539 12.139708 27 6 0 0.743065 6.891324 13.398371 28 6 0 0.570830 8.266457 13.607881 29 6 0 0.751230 9.168691 12.549348 30 6 0 1.098954 8.693441 11.295697 31 6 0 0.210801 8.750004 14.904472 32 1 0 5.388911 7.878432 0.501774 33 1 0 4.812394 5.058292 3.513261 34 1 0 1.161684 6.319865 3.175566 35 1 0 -0.284937 10.012330 1.610743 36 1 0 2.547355 8.921900 6.592234 37 1 0 1.621463 4.619822 9.951406 38 1 0 1.224937 5.359445 12.000395 39 1 0 0.605431 6.195795 14.218774 40 1 0 0.617833 10.232227 12.714454 41 1 0 1.239675 9.383213 10.471282 42 1 0 4.652007 8.595415 4.975210 43 1 0 4.972904 6.932408 5.529568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091272 0.000000 3 F 5.667093 5.441828 0.000000 4 O 2.793107 4.952650 4.244170 0.000000 5 H 2.802613 4.456460 4.580172 0.967091 0.000000 6 N 6.808918 5.705814 5.640501 4.203872 4.794513 7 N 6.491066 5.422734 3.638086 4.008749 4.664539 8 N 5.280726 5.491032 3.725344 2.861024 3.645626 9 N 2.604335 7.648058 4.747038 4.206335 4.262241 10 N 9.346634 14.629572 11.591706 11.720597 11.641461 11 C 7.242668 5.529318 4.884258 4.602571 5.193867 12 C 5.535371 5.656073 4.998600 3.044109 3.761673 13 C 4.244706 5.835597 2.995499 2.351617 3.204248 14 C 3.329079 4.913256 2.857512 1.408046 1.953998 15 C 4.544104 3.621209 2.365623 2.466244 2.533128 16 C 5.052819 2.348332 3.635175 2.791955 2.493516 17 C 6.339564 1.348973 4.093718 4.179163 3.825230 18 C 7.077553 2.374264 3.628020 5.068166 4.833099 19 C 6.740704 3.630530 2.370827 4.900533 4.861008 20 C 5.562478 4.070517 1.375432 3.771272 3.890999 21 C 2.809266 5.815512 2.874311 2.395574 2.694344 22 C 1.772414 6.666851 4.184306 2.865888 2.987911 23 C 1.682604 8.412002 6.602361 4.427826 4.370512 24 C 2.562659 8.549868 6.067182 4.898459 4.879320 25 C 3.992369 9.777144 7.074291 6.358322 6.315234 26 C 4.676695 10.849896 8.427817 7.300163 7.223947 27 C 6.056012 12.027625 9.444926 8.641688 8.557763 28 C 6.763295 12.238653 9.302206 9.136120 9.069161 29 C 6.318061 11.305407 8.099785 8.410670 8.371698 30 C 5.010704 10.048151 6.895770 7.027486 7.004533 31 C 8.187276 13.548192 10.547649 10.561002 10.486593 32 H 8.290578 5.824162 5.460916 5.619960 6.150361 33 H 4.967849 6.044721 5.590718 2.744123 3.456762 34 H 4.759940 2.556996 4.535526 2.448061 1.986761 35 H 8.072248 2.588356 4.541859 6.110646 5.812899 36 H 3.758634 6.099615 2.202735 3.376448 3.655925 37 H 2.415343 9.183707 7.670358 5.199454 5.097778 38 H 4.385900 10.882978 8.811376 7.141216 7.051123 39 H 6.739883 12.881206 10.470028 9.422031 9.321958 40 H 7.154301 11.664654 8.234627 9.044776 9.018177 41 H 4.968750 9.382152 5.957873 6.603304 6.611885 42 H 4.910017 6.233839 2.330628 3.303480 4.068214 43 H 3.878310 6.730325 3.885661 2.530350 3.474854 6 7 8 9 10 6 N 0.000000 7 N 2.262964 0.000000 8 N 2.189743 1.352456 0.000000 9 N 8.006893 6.935136 6.023906 0.000000 10 N 15.553442 14.363128 13.520557 7.604099 0.000000 11 C 1.359363 1.320910 2.082278 8.013518 15.523795 12 C 1.321084 2.207827 1.346859 6.786511 14.299883 13 C 3.595904 2.433504 1.441916 4.661504 12.098064 14 C 4.352220 3.394760 2.483903 3.781533 11.377467 15 C 4.510361 3.316205 2.958582 4.655983 12.077280 16 C 4.499986 3.863823 3.574032 5.585875 12.927154 17 C 5.219355 4.490400 4.566113 6.623289 13.714182 18 C 5.917746 4.710848 5.054831 6.868159 13.697523 19 C 5.902701 4.252632 4.627167 6.163338 12.933388 20 C 5.222181 3.515005 3.597989 5.057872 12.138549 21 C 5.776096 4.608718 3.770074 2.379011 9.932242 22 C 6.737167 5.838011 4.840666 1.343006 8.902532 23 C 8.438333 7.955168 6.789064 2.305537 7.773680 24 C 8.857606 8.013698 6.985940 1.336958 6.857915 25 C 10.280369 9.324336 8.350759 2.437141 5.386975 26 C 11.265572 10.482884 9.428963 3.715971 4.831591 27 C 12.586486 11.707827 10.698505 4.858313 3.508425 28 C 13.003639 11.899568 11.006046 5.060138 2.592693 29 C 12.167477 10.898657 10.104266 4.217249 3.509796 30 C 10.798766 9.576267 8.753312 2.832402 4.831257 31 C 14.408003 13.252201 12.388865 6.458405 1.162803 32 H 2.152137 2.100077 3.124792 8.966205 16.445343 33 H 2.151527 3.234399 2.133819 6.570956 13.983389 34 H 4.317072 4.224094 3.700897 5.789983 13.150222 35 H 6.749363 5.607807 6.063531 7.796717 14.375614 36 H 6.286542 4.767128 4.184107 2.555200 9.731071 37 H 9.149863 8.848926 7.631016 3.342153 7.710671 38 H 11.104627 10.536638 9.398073 4.075266 5.629970 39 H 13.377227 12.608045 11.550937 5.821017 3.491388 40 H 12.672638 11.250254 10.561225 4.855999 3.492847 41 H 10.215471 8.838603 8.121437 2.472054 5.649434 42 H 4.206937 2.499788 2.052641 4.766741 11.972871 43 H 3.976537 3.231382 2.076959 4.540374 11.798719 11 12 13 14 15 11 C 0.000000 12 C 2.089497 0.000000 13 C 3.469033 2.518832 0.000000 14 C 4.329610 3.269955 1.550579 0.000000 15 C 4.198898 3.791051 2.563459 1.563541 0.000000 16 C 4.365932 3.996736 3.598261 2.565323 1.398675 17 C 4.874061 5.004849 4.740919 3.835403 2.397868 18 C 5.269871 5.757514 5.120481 4.364893 2.801370 19 C 5.106450 5.600780 4.452982 3.869832 2.435071 20 C 4.557922 4.674711 3.170985 2.590892 1.396249 21 C 5.681292 4.645306 2.491697 1.479229 2.432699 22 C 6.832098 5.510540 3.557466 2.568359 3.623653 23 C 8.805007 7.148609 5.606597 4.726138 5.850590 24 C 9.016852 7.587280 5.661578 4.790820 5.770254 25 C 10.382144 9.012377 6.982463 6.161942 7.048000 26 C 11.481764 9.971157 8.096471 7.293290 8.255143 27 C 12.750389 11.295581 9.334098 8.554781 9.453177 28 C 13.024077 11.743507 9.598572 8.841456 9.608324 29 C 12.072360 10.948649 8.685746 7.940784 8.599601 30 C 10.728598 9.579338 7.344391 6.566954 7.268050 31 C 14.398668 13.151623 10.971745 10.236622 10.962992 32 H 1.081841 3.133872 4.456871 5.287568 4.952540 33 H 3.149790 1.080258 2.848420 3.379630 4.186311 34 H 4.510718 3.770811 3.837182 2.794680 2.181063 35 H 6.057707 6.715019 6.195553 5.450494 3.887273 36 H 5.965173 5.257374 2.898318 2.195805 2.671699 37 H 9.625671 7.860697 6.516084 5.671624 6.813536 38 H 11.447678 9.799967 8.136493 7.337807 8.391729 39 H 13.612208 12.074346 10.211356 9.440242 10.383376 40 H 12.469601 11.495149 9.142598 8.437003 8.973083 41 H 10.033448 9.046990 6.716710 5.959913 6.535173 42 H 3.747178 3.333180 1.087771 2.178712 2.831316 43 H 4.105056 2.764273 1.092578 2.155126 3.495434 16 17 18 19 20 16 C 0.000000 17 C 1.387313 0.000000 18 C 2.434307 1.396183 0.000000 19 C 2.807797 2.398976 1.386056 0.000000 20 C 2.395240 2.721615 2.369550 1.370036 0.000000 21 C 3.550851 4.681776 4.983756 4.279529 3.002087 22 C 4.500791 5.669650 6.091546 5.497643 4.298263 23 C 6.444809 7.637377 8.237836 7.804273 6.667168 24 C 6.555286 7.638868 8.008321 7.406527 6.312585 25 C 7.862688 8.857431 9.108284 8.445143 7.429986 26 C 8.980978 10.012832 10.357983 9.764634 8.739697 27 C 10.208454 11.177527 11.432584 10.794733 9.826977 28 C 10.449532 11.317001 11.401945 10.669722 9.785130 29 C 9.512534 10.315156 10.285031 9.481298 8.640168 30 C 8.186191 9.045741 9.082861 8.297971 7.387969 31 C 11.809935 12.629623 12.653919 11.901693 11.069956 32 H 5.022138 5.272566 5.522458 5.429069 5.117229 33 H 4.326871 5.478162 6.377243 6.270768 5.259138 34 H 1.083538 2.131056 3.400471 3.889914 3.398163 35 H 3.398000 2.138037 1.090302 2.177932 3.377591 36 H 3.947100 4.857100 4.848224 3.905559 2.693360 37 H 7.303744 8.503097 9.182461 8.819345 7.696273 38 H 9.022390 10.122994 10.605863 10.101678 9.032845 39 H 11.087603 12.081287 12.397205 11.802177 10.822493 40 H 9.930815 10.635571 10.465529 9.596940 8.848403 41 H 7.524423 8.314818 8.237646 7.378899 6.509696 42 H 4.065693 5.020118 5.102033 4.185327 2.931279 43 H 4.462682 5.698344 6.162110 5.502232 4.184767 21 22 23 24 25 21 C 0.000000 22 C 1.380868 0.000000 23 C 3.788422 2.423290 0.000000 24 C 3.526790 2.224066 1.406955 0.000000 25 C 4.806906 3.606960 2.557062 1.471201 0.000000 26 C 6.023577 4.730399 3.021009 2.508120 1.401748 27 C 7.223271 5.988788 4.406290 3.777357 2.421675 28 C 7.419087 6.334481 5.220146 4.265261 2.794283 29 C 6.476450 5.552992 4.974407 3.757404 2.422250 30 C 5.109832 4.168714 3.799375 2.478694 1.402567 31 C 8.799462 7.748784 6.624639 5.695127 4.224173 32 H 6.611411 7.814843 9.846029 10.013183 11.359527 33 H 4.653661 5.269994 6.593100 7.205485 8.649581 34 H 3.879387 4.604425 6.251350 6.591964 7.962413 35 H 6.020982 7.088185 9.183802 8.922034 9.961621 36 H 1.085216 2.089078 4.457532 3.867476 4.927803 37 H 4.835040 3.486480 1.081773 2.241374 2.944516 38 H 6.206245 4.845352 2.715122 2.748208 2.168198 39 H 8.157453 6.876710 5.059098 4.653404 3.405097 40 H 6.958701 6.195566 5.920105 4.625384 3.406353 41 H 4.482241 3.782325 4.074992 2.669638 2.150410 42 H 2.694176 3.883095 6.080544 5.892872 7.088814 43 H 2.763729 3.469193 5.183790 5.362878 6.677578 26 27 28 29 30 26 C 0.000000 27 C 1.386208 0.000000 28 C 2.410766 1.401624 0.000000 29 C 2.793366 2.430494 1.402520 0.000000 30 C 2.418938 2.792046 2.409860 1.385068 0.000000 31 C 3.717232 2.450783 1.429890 2.452340 3.716890 32 H 12.490731 13.743379 13.969056 12.973700 11.643743 33 H 9.493877 10.845959 11.409844 10.725637 9.357898 34 H 8.965053 10.247319 10.628807 9.805716 8.460162 35 H 11.207640 12.237059 12.153671 11.019911 9.871826 36 H 6.254694 7.328178 7.318167 6.226892 4.926726 37 H 2.886848 4.220530 5.269876 5.310256 4.321402 38 H 1.084407 2.129129 3.385645 3.877641 3.409986 39 H 2.147533 1.084328 2.159173 3.412675 3.876362 40 H 3.877864 3.412485 2.159785 1.084511 2.147606 41 H 3.398170 3.876078 3.395991 2.145450 1.084089 42 H 8.289282 9.441048 9.554436 8.538869 7.251369 43 H 7.682198 8.933715 9.296079 8.491219 7.166377 31 32 33 34 35 31 C 0.000000 32 H 15.330041 0.000000 33 H 12.828214 4.165888 0.000000 34 H 12.015698 5.239060 3.877278 0.000000 35 H 13.362726 6.162458 7.358318 4.263294 0.000000 36 H 8.636107 6.801247 5.434881 4.512682 5.833195 37 H 6.601609 10.682123 7.198889 7.000968 10.113365 38 H 4.577994 12.486083 9.219109 8.877163 11.483637 39 H 2.673929 14.624262 11.558566 11.057905 13.203073 40 H 2.675601 13.321152 11.358956 10.324376 11.142520 41 H 4.594857 10.902826 8.937746 7.913132 9.012734 42 H 10.878348 4.590067 3.830699 4.538635 6.140090 43 H 10.670993 5.132908 2.757457 4.521276 7.244860 36 37 38 39 40 36 H 0.000000 37 H 5.536171 0.000000 38 H 6.609696 2.214189 0.000000 39 H 8.328676 4.661164 2.450403 0.000000 40 H 6.551457 6.335677 4.962103 4.307658 0.000000 41 H 4.119448 4.806863 4.304546 4.960403 2.477768 42 H 2.674120 7.053515 8.459879 10.371906 8.879731 43 H 3.312193 6.011061 7.641536 9.752934 9.026518 41 42 43 41 H 0.000000 42 H 6.517012 0.000000 43 H 6.660628 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): 0.3149437 0.0583570 0.0551879 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6116352186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-13238.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1709 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2522 1377. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1753.54801583 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.35280719D-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= 78.3553, EpsInf= 1.7778) 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= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.87D+03 2.09D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.34D+02 4.23D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.58D+00 1.85D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.94D-02 1.46D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.33D-05 8.21D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.02D-08 2.21D-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 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 829 with 132 vectors. Isotropic polarizability for W= 0.000000 650.92 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 -- -89.04410 -24.75474 -24.75030 -19.23550 -14.46931 Alpha occ. eigenvalues -- -14.41068 -14.40050 -14.38414 -14.36891 -10.32634 Alpha occ. eigenvalues -- -10.31563 -10.29700 -10.29617 -10.29426 -10.28890 Alpha occ. eigenvalues -- -10.28299 -10.28122 -10.27570 -10.27309 -10.26931 Alpha occ. eigenvalues -- -10.26140 -10.26043 -10.25144 -10.24884 -10.24811 Alpha occ. eigenvalues -- -10.24486 -10.24036 -10.22780 -10.21875 -10.19182 Alpha occ. eigenvalues -- -8.05924 -6.00541 -6.00169 -5.99994 -1.24117 Alpha occ. eigenvalues -- -1.23023 -1.11239 -1.09472 -1.02612 -0.93915 Alpha occ. eigenvalues -- -0.93435 -0.90823 -0.88813 -0.87096 -0.86061 Alpha occ. eigenvalues -- -0.85675 -0.82648 -0.79331 -0.79210 -0.76465 Alpha occ. eigenvalues -- -0.75451 -0.73794 -0.68903 -0.67811 -0.65151 Alpha occ. eigenvalues -- -0.64877 -0.63250 -0.62358 -0.61925 -0.60953 Alpha occ. eigenvalues -- -0.59556 -0.58237 -0.56513 -0.56151 -0.54572 Alpha occ. eigenvalues -- -0.53777 -0.52932 -0.51692 -0.50819 -0.50686 Alpha occ. eigenvalues -- -0.49216 -0.48320 -0.47590 -0.47198 -0.46871 Alpha occ. eigenvalues -- -0.46760 -0.45522 -0.45416 -0.44824 -0.44419 Alpha occ. eigenvalues -- -0.43754 -0.43442 -0.42945 -0.42477 -0.42284 Alpha occ. eigenvalues -- -0.41851 -0.40020 -0.39633 -0.38475 -0.38349 Alpha occ. eigenvalues -- -0.38203 -0.37689 -0.36825 -0.35724 -0.35271 Alpha occ. eigenvalues -- -0.34683 -0.33580 -0.33380 -0.32560 -0.32109 Alpha occ. eigenvalues -- -0.30619 -0.29631 -0.28892 -0.28115 -0.26883 Alpha occ. eigenvalues -- -0.26325 -0.24137 -0.19329 Alpha virt. eigenvalues -- -0.15801 -0.07720 -0.02765 -0.01800 -0.00103 Alpha virt. eigenvalues -- 0.00402 0.00790 0.01380 0.02671 0.03236 Alpha virt. eigenvalues -- 0.04986 0.06601 0.08681 0.09773 0.10311 Alpha virt. eigenvalues -- 0.10888 0.12032 0.12867 0.13869 0.14042 Alpha virt. eigenvalues -- 0.15094 0.15434 0.15737 0.16442 0.17012 Alpha virt. eigenvalues -- 0.17376 0.17619 0.17831 0.18399 0.19048 Alpha virt. eigenvalues -- 0.20028 0.20456 0.20847 0.21968 0.22234 Alpha virt. eigenvalues -- 0.23008 0.23971 0.24790 0.25596 0.26586 Alpha virt. eigenvalues -- 0.27212 0.28634 0.29306 0.30110 0.30490 Alpha virt. eigenvalues -- 0.32211 0.32616 0.34305 0.34764 0.35395 Alpha virt. eigenvalues -- 0.36195 0.37417 0.38333 0.39874 0.40050 Alpha virt. eigenvalues -- 0.41148 0.43058 0.44452 0.45378 0.46962 Alpha virt. eigenvalues -- 0.47680 0.48420 0.48977 0.49717 0.49999 Alpha virt. eigenvalues -- 0.50515 0.51555 0.52239 0.53285 0.53659 Alpha virt. eigenvalues -- 0.53848 0.54092 0.54719 0.54894 0.55537 Alpha virt. eigenvalues -- 0.56148 0.56452 0.57358 0.57814 0.57962 Alpha virt. eigenvalues -- 0.58703 0.59007 0.59411 0.59586 0.60051 Alpha virt. eigenvalues -- 0.60515 0.61434 0.61806 0.62228 0.62522 Alpha virt. eigenvalues -- 0.63915 0.64238 0.64918 0.65368 0.65650 Alpha virt. eigenvalues -- 0.66199 0.66593 0.66804 0.67200 0.68126 Alpha virt. eigenvalues -- 0.69891 0.70438 0.70583 0.71291 0.72083 Alpha virt. eigenvalues -- 0.72325 0.72935 0.73841 0.74600 0.75676 Alpha virt. eigenvalues -- 0.76029 0.77095 0.77450 0.77622 0.78441 Alpha virt. eigenvalues -- 0.78898 0.79207 0.79660 0.80160 0.80495 Alpha virt. eigenvalues -- 0.81879 0.82374 0.83134 0.83376 0.83590 Alpha virt. eigenvalues -- 0.83997 0.84704 0.85859 0.86191 0.86554 Alpha virt. eigenvalues -- 0.86906 0.87692 0.88012 0.88539 0.88975 Alpha virt. eigenvalues -- 0.89962 0.90185 0.90568 0.91633 0.92425 Alpha virt. eigenvalues -- 0.92824 0.93914 0.94483 0.94983 0.96527 Alpha virt. eigenvalues -- 0.97317 0.98062 0.98914 0.99500 1.00744 Alpha virt. eigenvalues -- 1.01658 1.02659 1.04136 1.05509 1.06321 Alpha virt. eigenvalues -- 1.07802 1.09748 1.11157 1.11473 1.12788 Alpha virt. eigenvalues -- 1.13133 1.15081 1.16106 1.16544 1.18152 Alpha virt. eigenvalues -- 1.19314 1.20105 1.21571 1.22593 1.22654 Alpha virt. eigenvalues -- 1.23904 1.23958 1.25006 1.25549 1.27581 Alpha virt. eigenvalues -- 1.27808 1.29556 1.30060 1.30553 1.31117 Alpha virt. eigenvalues -- 1.31473 1.32876 1.34353 1.35097 1.35508 Alpha virt. eigenvalues -- 1.36415 1.36509 1.37141 1.37500 1.38134 Alpha virt. eigenvalues -- 1.39100 1.39890 1.40987 1.41800 1.42296 Alpha virt. eigenvalues -- 1.43687 1.44359 1.45494 1.46205 1.46940 Alpha virt. eigenvalues -- 1.47477 1.48654 1.49406 1.49835 1.50211 Alpha virt. eigenvalues -- 1.51396 1.51521 1.53109 1.53777 1.54873 Alpha virt. eigenvalues -- 1.57430 1.58288 1.61470 1.62714 1.64106 Alpha virt. eigenvalues -- 1.65980 1.66772 1.68508 1.70202 1.71662 Alpha virt. eigenvalues -- 1.72778 1.74379 1.75451 1.76163 1.76853 Alpha virt. eigenvalues -- 1.77699 1.78192 1.78987 1.79811 1.80655 Alpha virt. eigenvalues -- 1.81349 1.81792 1.82809 1.83174 1.84354 Alpha virt. eigenvalues -- 1.85120 1.86874 1.87617 1.88160 1.88628 Alpha virt. eigenvalues -- 1.89290 1.91097 1.91327 1.91776 1.92057 Alpha virt. eigenvalues -- 1.92850 1.92886 1.94629 1.95024 1.95803 Alpha virt. eigenvalues -- 1.95922 1.96540 1.96923 1.98007 1.99295 Alpha virt. eigenvalues -- 2.00132 2.00927 2.02394 2.02638 2.03224 Alpha virt. eigenvalues -- 2.04716 2.05217 2.05820 2.06503 2.07014 Alpha virt. eigenvalues -- 2.08332 2.09468 2.09977 2.10627 2.11436 Alpha virt. eigenvalues -- 2.12416 2.12785 2.14396 2.15577 2.16826 Alpha virt. eigenvalues -- 2.18612 2.19944 2.21922 2.22725 2.24315 Alpha virt. eigenvalues -- 2.24568 2.25514 2.26521 2.27559 2.28004 Alpha virt. eigenvalues -- 2.28011 2.29357 2.30266 2.30446 2.31267 Alpha virt. eigenvalues -- 2.31859 2.32621 2.34119 2.35162 2.36801 Alpha virt. eigenvalues -- 2.37331 2.38623 2.39257 2.39534 2.40270 Alpha virt. eigenvalues -- 2.42256 2.42879 2.43426 2.43957 2.44911 Alpha virt. eigenvalues -- 2.47011 2.47324 2.48107 2.49065 2.49401 Alpha virt. eigenvalues -- 2.49652 2.50924 2.51604 2.52479 2.52764 Alpha virt. eigenvalues -- 2.54627 2.55427 2.57088 2.58368 2.59356 Alpha virt. eigenvalues -- 2.59624 2.60231 2.61463 2.62259 2.63015 Alpha virt. eigenvalues -- 2.63514 2.64129 2.64321 2.65855 2.66439 Alpha virt. eigenvalues -- 2.66981 2.67979 2.69627 2.69961 2.70879 Alpha virt. eigenvalues -- 2.71967 2.74445 2.76188 2.77032 2.77677 Alpha virt. eigenvalues -- 2.80547 2.81468 2.82413 2.82982 2.83153 Alpha virt. eigenvalues -- 2.84861 2.87296 2.88859 2.90745 2.93878 Alpha virt. eigenvalues -- 2.95205 2.96409 2.97616 2.98477 3.04340 Alpha virt. eigenvalues -- 3.05008 3.06778 3.07129 3.09233 3.12480 Alpha virt. eigenvalues -- 3.14531 3.16613 3.18177 3.19280 3.21084 Alpha virt. eigenvalues -- 3.25576 3.26513 3.30669 3.33137 3.36205 Alpha virt. eigenvalues -- 3.39019 3.41490 3.41973 3.44688 3.44881 Alpha virt. eigenvalues -- 3.48576 3.51447 3.52009 3.57213 3.67730 Alpha virt. eigenvalues -- 3.79391 3.83801 3.94966 4.03729 4.04594 Alpha virt. eigenvalues -- 4.05993 4.08957 4.11987 4.13268 4.15320 Alpha virt. eigenvalues -- 4.15618 4.17670 4.18916 4.22908 4.23347 Alpha virt. eigenvalues -- 4.29108 4.32437 4.34586 4.38573 4.42112 Alpha virt. eigenvalues -- 4.42886 4.43479 4.47435 4.53855 4.62852 Alpha virt. eigenvalues -- 4.65045 4.71414 4.78817 4.90843 5.20421 Alpha virt. eigenvalues -- 5.47992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.178763 -0.000000 -0.000003 0.023042 -0.001002 0.000000 2 F -0.000000 9.113609 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157366 0.000010 0.000001 0.000000 4 O 0.023042 0.000000 0.000010 8.204055 0.290070 -0.000059 5 H -0.001002 0.000000 0.000001 0.290070 0.371555 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.778045 7 N 0.000000 0.000000 -0.000057 0.000108 0.000001 -0.068889 8 N -0.000029 -0.000000 -0.000363 -0.002516 -0.000184 -0.075475 9 N -0.074339 -0.000000 -0.000007 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 0.449102 12 C 0.000002 -0.000000 -0.000009 0.004147 -0.000327 0.503512 13 C -0.000057 0.000000 -0.003604 -0.067563 0.008116 0.005678 14 C -0.002029 -0.000020 -0.002017 0.199068 -0.024639 -0.000042 15 C 0.000878 0.004401 -0.062925 -0.035770 -0.006021 -0.000088 16 C -0.000036 -0.042231 0.002016 -0.003636 0.004649 -0.000194 17 C -0.000009 0.271922 0.000162 0.000879 0.000015 -0.000009 18 C 0.000001 -0.042814 0.001834 -0.000006 -0.000030 0.000000 19 C -0.000002 0.004069 -0.038947 -0.000078 0.000006 0.000001 20 C -0.000067 0.000026 0.236610 0.002487 0.000373 0.000009 21 C -0.072971 0.000000 -0.003028 -0.056190 -0.003679 -0.000000 22 C 0.265289 0.000000 0.000866 -0.007652 0.001157 0.000000 23 C 0.318254 0.000000 0.000000 0.000630 -0.000141 0.000000 24 C -0.069939 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001872 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000126 -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 0.000127 -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 -0.040811 33 H 0.000037 -0.000000 0.000000 0.004325 -0.000159 -0.029444 34 H -0.000060 -0.000953 -0.000016 0.007067 0.001083 0.000002 35 H -0.000000 0.000330 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004145 -0.000000 0.019442 0.002644 -0.000027 -0.000000 37 H -0.027144 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000080 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013702 0.002872 -0.000191 -0.000177 43 H 0.001019 -0.000000 0.000154 -0.001369 -0.000271 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.074339 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000057 -0.000363 -0.000007 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002516 0.000235 0.000000 0.000008 0.004147 5 H 0.000001 -0.000184 0.000005 0.000000 0.000001 -0.000327 6 N -0.068889 -0.075475 -0.000000 0.000000 0.449102 0.503512 7 N 6.799896 0.282355 -0.000000 0.000000 0.467419 -0.104074 8 N 0.282355 6.741500 0.000000 0.000000 -0.114852 0.377148 9 N -0.000000 0.000000 6.937699 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.742875 0.000000 0.000000 11 C 0.467419 -0.114852 0.000000 0.000000 4.717641 -0.124630 12 C -0.104074 0.377148 -0.000000 0.000000 -0.124630 4.701261 13 C -0.051513 0.233512 -0.000029 -0.000000 0.008896 -0.041941 14 C -0.001313 -0.044375 0.002696 -0.000000 -0.000078 -0.001821 15 C 0.000813 -0.005945 -0.000091 -0.000000 0.000345 0.000399 16 C -0.000613 0.003781 -0.000001 0.000000 0.000166 0.001671 17 C 0.000026 -0.000120 -0.000000 0.000000 0.000073 0.000017 18 C -0.000038 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000031 -0.000191 -0.000001 0.000000 -0.000010 -0.000010 20 C 0.003512 -0.001985 -0.000020 0.000000 0.000066 -0.000029 21 C -0.000109 0.004724 -0.045886 0.000000 0.000001 0.000277 22 C -0.000001 -0.000002 0.367963 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109367 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.465289 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063786 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005038 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000099 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099699 0.000000 0.000000 29 C -0.000000 0.000000 0.000615 -0.000068 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010072 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.889932 0.000000 0.000000 32 H -0.047350 0.005282 -0.000000 0.000000 0.403999 0.005952 33 H 0.003023 -0.040449 -0.000000 0.000000 0.005397 0.391158 34 H -0.000034 0.000126 0.000000 0.000000 -0.000004 0.000533 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000030 0.000724 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003610 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000023 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000521 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015010 -0.000000 0.000000 -0.000000 42 H 0.004441 -0.028822 0.000002 0.000000 -0.000044 0.003820 43 H 0.002464 -0.035965 -0.000026 0.000000 -0.000207 -0.001054 13 14 15 16 17 18 1 S -0.000057 -0.002029 0.000878 -0.000036 -0.000009 0.000001 2 F 0.000000 -0.000020 0.004401 -0.042231 0.271922 -0.042814 3 F -0.003604 -0.002017 -0.062925 0.002016 0.000162 0.001834 4 O -0.067563 0.199068 -0.035770 -0.003636 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4.968205 31 C 0.001111 0.005056 -0.040807 0.246598 -0.041250 0.004721 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000012 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004516 0.002202 0.000075 0.000001 0.000001 -0.000153 38 H -0.034599 0.374420 -0.028980 0.003274 0.000497 0.004069 39 H 0.002572 -0.026689 0.380393 -0.038308 0.003640 0.000528 40 H 0.002744 0.000449 0.003734 -0.039130 0.380939 -0.026997 41 H -0.038681 0.004205 0.000430 0.003417 -0.031975 0.378219 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 0.004145 2 F 0.000000 -0.000000 -0.000000 -0.000953 0.000330 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 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C 0.000000 0.000000 -0.000005 0.003313 0.002920 -0.000363 21 C -0.000000 -0.000000 0.000038 0.000547 0.000002 0.346856 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.025921 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 0.000435 25 C 0.001111 -0.000000 -0.000000 -0.000000 0.000000 -0.000012 26 C 0.005056 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040807 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246598 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041250 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004721 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.656502 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506158 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470004 0.000046 0.000000 -0.000001 34 H -0.000000 0.000000 0.000046 0.533458 -0.000147 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000147 0.560420 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.466457 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 -0.005183 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005315 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 0.000359 43 H -0.000000 0.000005 0.001031 -0.000007 -0.000000 0.000123 37 38 39 40 41 42 1 S -0.027144 0.000013 -0.000000 -0.000000 0.000080 -0.000024 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013702 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002872 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004441 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028822 9 N 0.003610 0.000023 0.000001 -0.000003 0.015010 0.000002 10 N 0.000000 -0.000000 0.000521 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000044 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003820 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372768 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028876 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006385 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 0.001104 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000032 -0.000890 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000275 0.000179 23 C 0.361403 0.004178 0.000005 0.000001 0.000538 0.000000 24 C -0.006476 -0.010029 -0.000166 -0.000157 -0.011198 0.000000 25 C -0.004516 -0.034599 0.002572 0.002744 -0.038681 0.000000 26 C 0.002202 0.374420 -0.026689 0.000449 0.004205 0.000000 27 C 0.000075 -0.028980 0.380393 0.003734 0.000430 -0.000000 28 C 0.000001 0.003274 -0.038308 -0.039130 0.003417 0.000000 29 C 0.000001 0.000497 0.003640 0.380939 -0.031975 -0.000000 30 C -0.000153 0.004069 0.000528 -0.026997 0.378219 -0.000000 31 C 0.000000 -0.000194 -0.005183 -0.005315 -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 0.000359 37 H 0.427779 0.002420 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002420 0.518759 -0.004040 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004040 0.505091 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.506877 -0.004000 0.000000 41 H -0.000007 -0.000122 0.000014 -0.004000 0.508002 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486200 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017058 43 1 S 0.001019 2 F -0.000000 3 F 0.000154 4 O -0.001369 5 H -0.000271 6 N 0.000118 7 N 0.002464 8 N -0.035965 9 N -0.000026 10 N 0.000000 11 C -0.000207 12 C -0.001054 13 C 0.387196 14 C -0.039286 15 C 0.005632 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000026 21 C -0.002767 22 C 0.001100 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 0.001031 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 -0.017058 43 H 0.497923 Mulliken charges: 1 1 S 0.454051 2 F -0.308338 3 F -0.321183 4 O -0.566832 5 H 0.359634 6 N -0.521282 7 N -0.290030 8 N -0.297217 9 N -0.495154 10 N -0.533802 11 C 0.186708 12 C 0.284005 13 C -0.073149 14 C 0.147454 15 C -0.004845 16 C -0.241197 17 C 0.347646 18 C -0.244268 19 C -0.214161 20 C 0.285159 21 C -0.061242 22 C 0.048432 23 C -0.341609 24 C 0.292255 25 C 0.055054 26 C -0.151008 27 C -0.114112 28 C 0.045530 29 C -0.108091 30 C -0.133758 31 C 0.289008 32 H 0.167005 33 H 0.193448 34 H 0.159170 35 H 0.142525 36 H 0.218714 37 H 0.238295 38 H 0.170298 39 H 0.181743 40 H 0.180454 41 H 0.176482 42 H 0.196983 43 H 0.201226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.454051 2 F -0.308338 3 F -0.321183 4 O -0.207198 6 N -0.521282 7 N -0.290030 8 N -0.297217 9 N -0.495154 10 N -0.533802 11 C 0.353712 12 C 0.477453 13 C 0.325060 14 C 0.147454 15 C -0.004845 16 C -0.082028 17 C 0.347646 18 C -0.101743 19 C -0.214161 20 C 0.285159 21 C 0.157472 22 C 0.048432 23 C -0.103314 24 C 0.292255 25 C 0.055054 26 C 0.019290 27 C 0.067631 28 C 0.045530 29 C 0.072363 30 C 0.042724 31 C 0.289008 APT charges: 1 1 S 0.565180 2 F -0.832009 3 F -0.361780 4 O -0.548582 5 H 0.252297 6 N -0.646820 7 N -0.320066 8 N -0.397659 9 N 0.160042 10 N -0.628214 11 C 0.295139 12 C 0.440737 13 C 0.593630 14 C -0.030553 15 C 0.456105 16 C -0.290311 17 C 0.800040 18 C 0.718474 19 C -1.069695 20 C 0.095568 21 C 0.774709 22 C -0.220386 23 C -0.735496 24 C -0.228231 25 C 0.184647 26 C -0.181562 27 C 0.056488 28 C -0.106606 29 C -0.011083 30 C -0.222931 31 C 0.531548 32 H 0.075825 33 H 0.127132 34 H 0.122427 35 H -0.100984 36 H 0.086460 37 H 0.191114 38 H 0.099312 39 H 0.061551 40 H 0.065885 41 H 0.115418 42 H 0.069211 43 H -0.005972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.565180 2 F -0.832009 3 F -0.361780 4 O -0.296285 6 N -0.646820 7 N -0.320066 8 N -0.397659 9 N 0.160042 10 N -0.628214 11 C 0.370965 12 C 0.567869 13 C 0.656869 14 C -0.030553 15 C 0.456105 16 C -0.167884 17 C 0.800040 18 C 0.617489 19 C -1.069695 20 C 0.095568 21 C 0.861169 22 C -0.220386 23 C -0.544382 24 C -0.228231 25 C 0.184647 26 C -0.082250 27 C 0.118039 28 C -0.106606 29 C 0.054802 30 C -0.107513 31 C 0.531548 Electronic spatial extent (au): = 101910.7425 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6454 Y= -11.0957 Z= 8.7275 Tot= 14.1316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.2579 YY= -343.5405 ZZ= -153.4155 XY= -8.8573 XZ= 44.0922 YZ= -27.1549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1467 YY= -117.1359 ZZ= 72.9891 XY= -8.8573 XZ= 44.0922 YZ= -27.1549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.1842 YYY= -6001.2298 ZZZ= -4878.6754 XYY= -555.8564 XXY= -1397.0417 XXZ= -1137.0724 XZZ= 124.8277 YZZ= -2150.0345 YYZ= -2023.7398 XYZ= 224.7911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7835.1484 YYYY= -85028.7923 ZZZZ= -107701.4422 XXXY= -8338.3949 XXXZ= -5397.6275 YYYX= -10636.6696 YYYZ= -38224.8650 ZZZX= -424.4864 ZZZY= -50031.1815 XXYY= -12424.5297 XXZZ= -12275.4533 YYZZ= -34700.9190 XXYZ= -8933.3018 YYXZ= -828.3314 ZZXY= 358.8754 N-N= 2.801611635219D+03 E-N=-9.707803281469D+03 KE= 1.741004065512D+03 Exact polarizability: 229.428 -69.654 542.218 26.322-312.6681181.129 Approx polarizability: 314.053-214.2511233.332 232.924********2135.036 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 --- -6.2669 -2.5016 -0.0015 0.0009 0.0013 6.1453 Low frequencies --- 12.1488 16.7227 28.9146 Diagonal vibrational polarizability: 391.2990807 247.1949121 443.1944118 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.4347 16.4941 28.8544 Red. masses -- 5.0623 5.9507 8.2621 Frc consts -- 0.0003 0.0010 0.0041 IR Inten -- 0.8881 0.3779 3.6755 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.04 0.00 -0.00 -0.16 -0.07 -0.01 2 9 0.09 0.01 -0.12 0.12 -0.06 -0.16 -0.01 -0.05 0.06 3 9 -0.05 0.01 0.00 -0.12 0.02 0.01 0.06 -0.08 0.02 4 8 -0.06 0.01 -0.00 -0.04 0.01 0.00 0.05 -0.08 -0.00 5 1 -0.07 0.02 -0.02 -0.04 -0.00 -0.01 0.06 -0.09 -0.04 6 7 0.03 -0.03 0.07 0.06 0.04 0.07 -0.00 0.25 -0.14 7 7 0.02 -0.02 0.05 0.01 0.04 0.06 0.10 0.16 0.10 8 7 -0.01 -0.01 0.05 -0.01 0.03 0.06 0.04 0.06 -0.01 9 7 -0.05 0.01 -0.00 -0.07 -0.00 0.00 -0.03 -0.06 -0.01 10 7 0.11 -0.04 0.06 0.17 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 0.28 0.02 12 6 -0.00 -0.02 0.06 0.02 0.04 0.06 -0.02 0.12 -0.15 13 6 -0.05 -0.00 0.04 -0.06 0.03 0.05 0.04 -0.07 0.02 14 6 -0.06 0.01 -0.00 -0.06 0.01 0.00 0.05 -0.08 0.01 15 6 -0.02 0.01 -0.03 -0.04 -0.01 -0.04 0.04 -0.07 0.03 16 6 0.02 0.01 -0.06 0.03 -0.02 -0.08 0.02 -0.07 0.04 17 6 0.05 0.01 -0.09 0.05 -0.04 -0.11 0.01 -0.06 0.05 18 6 0.05 0.01 -0.10 0.02 -0.04 -0.12 0.01 -0.06 0.07 19 6 0.02 0.01 -0.06 -0.04 -0.02 -0.07 0.03 -0.07 0.05 20 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.03 0.04 -0.07 0.03 21 6 -0.08 0.01 -0.01 -0.10 0.01 -0.00 0.03 -0.09 0.01 22 6 -0.07 0.01 -0.01 -0.07 0.00 -0.00 -0.04 -0.08 -0.01 23 6 -0.04 0.01 -0.00 -0.02 -0.01 0.00 -0.19 -0.05 -0.02 24 6 -0.03 0.01 0.00 -0.04 -0.01 0.00 -0.10 -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 -0.18 -0.02 -0.03 -0.02 0.02 0.01 27 6 0.25 0.00 0.07 -0.14 -0.02 -0.02 0.04 0.06 0.02 28 6 0.05 -0.02 0.03 0.07 -0.00 0.04 0.04 0.06 -0.02 29 6 -0.17 -0.03 -0.01 0.24 0.01 0.08 -0.03 0.03 -0.06 30 6 -0.19 -0.02 -0.02 0.19 0.01 0.07 -0.08 -0.00 -0.06 31 6 0.08 -0.03 0.05 0.12 -0.00 0.05 0.11 0.11 -0.01 32 1 0.08 -0.04 0.06 0.08 0.04 0.08 0.10 0.38 0.07 33 1 -0.03 -0.01 0.07 0.01 0.03 0.06 -0.07 0.06 -0.26 34 1 0.02 0.01 -0.06 0.06 -0.03 -0.08 0.01 -0.07 0.03 35 1 0.09 0.01 -0.13 0.05 -0.06 -0.16 -0.01 -0.05 0.09 36 1 -0.08 0.02 -0.01 -0.12 0.01 -0.01 0.08 -0.09 0.02 37 1 -0.05 0.01 -0.00 0.02 -0.01 0.00 -0.27 -0.04 -0.02 38 1 0.39 0.03 0.09 -0.36 -0.04 -0.07 -0.01 0.02 0.04 39 1 0.43 0.01 0.11 -0.27 -0.04 -0.05 0.08 0.08 0.04 40 1 -0.32 -0.04 -0.04 0.40 0.03 0.12 -0.03 0.04 -0.08 41 1 -0.36 -0.02 -0.06 0.32 0.02 0.10 -0.13 -0.03 -0.08 42 1 -0.04 -0.00 0.04 -0.08 0.04 0.05 0.05 -0.08 0.11 43 1 -0.07 0.00 0.06 -0.07 0.04 0.06 0.04 -0.13 -0.04 4 5 6 A A A Frequencies -- 31.2734 44.0880 44.7517 Red. masses -- 8.5214 8.4629 7.5387 Frc consts -- 0.0049 0.0097 0.0089 IR Inten -- 0.9188 2.6525 2.5165 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.03 -0.08 0.13 -0.10 0.03 0.05 0.06 0.01 2 9 -0.19 -0.01 0.16 -0.10 0.17 -0.04 -0.20 -0.03 0.11 3 9 0.01 0.04 -0.07 -0.06 -0.04 0.08 0.12 -0.04 -0.20 4 8 0.07 0.04 -0.03 -0.11 -0.05 -0.09 -0.08 -0.00 0.02 5 1 0.08 0.01 -0.08 -0.12 -0.04 -0.01 -0.08 0.01 0.04 6 7 0.31 -0.11 0.15 0.18 0.03 0.06 -0.02 0.05 -0.01 7 7 0.02 -0.06 -0.05 0.09 0.00 0.09 0.24 0.03 0.12 8 7 0.10 0.01 0.03 -0.01 -0.02 0.05 -0.01 -0.01 0.03 9 7 -0.04 0.02 -0.05 -0.06 -0.11 -0.03 -0.04 0.05 -0.00 10 7 0.16 -0.05 0.02 -0.03 0.21 -0.13 -0.05 -0.13 0.06 11 6 0.15 -0.12 0.03 0.19 0.03 0.10 0.22 0.07 0.09 12 6 0.27 -0.02 0.15 0.05 -0.01 0.03 -0.16 0.00 -0.04 13 6 0.04 0.08 -0.00 -0.09 -0.05 0.03 -0.04 -0.05 0.03 14 6 0.04 0.04 -0.03 -0.10 -0.05 -0.04 -0.06 0.00 -0.01 15 6 0.00 0.02 -0.01 -0.07 0.00 -0.02 -0.02 -0.02 -0.05 16 6 -0.05 0.01 0.05 -0.08 0.05 -0.06 -0.11 -0.02 0.03 17 6 -0.13 -0.00 0.10 -0.08 0.11 -0.01 -0.09 -0.03 0.01 18 6 -0.15 -0.00 0.10 -0.07 0.11 0.06 0.03 -0.03 -0.11 19 6 -0.10 0.01 0.04 -0.06 0.06 0.09 0.12 -0.03 -0.19 20 6 -0.03 0.02 -0.02 -0.06 0.01 0.05 0.07 -0.03 -0.15 21 6 0.01 0.04 -0.03 -0.13 -0.09 -0.03 -0.07 0.04 -0.03 22 6 -0.04 0.03 -0.05 -0.04 -0.11 -0.02 -0.04 0.06 -0.00 23 6 -0.13 0.02 -0.09 0.19 -0.10 0.05 0.08 0.05 0.02 24 6 -0.08 0.02 -0.06 0.06 -0.10 0.01 0.02 0.05 0.01 25 6 -0.06 0.00 -0.05 0.05 -0.06 -0.01 0.02 0.03 0.02 26 6 -0.04 -0.01 -0.06 0.04 -0.01 0.03 0.01 0.00 -0.01 27 6 0.01 -0.02 -0.04 0.02 0.05 0.00 -0.01 -0.03 0.00 28 6 0.04 -0.02 -0.02 0.01 0.06 -0.06 -0.00 -0.04 0.04 29 6 0.01 -0.01 -0.01 0.02 0.01 -0.10 0.02 -0.01 0.07 30 6 -0.04 0.00 -0.03 0.04 -0.05 -0.07 0.03 0.02 0.05 31 6 0.10 -0.03 0.00 -0.01 0.13 -0.10 -0.03 -0.08 0.05 32 1 0.13 -0.19 -0.00 0.29 0.06 0.13 0.39 0.11 0.15 33 1 0.36 0.02 0.23 -0.01 -0.02 -0.00 -0.36 -0.02 -0.12 34 1 -0.05 0.01 0.05 -0.10 0.06 -0.10 -0.21 -0.02 0.12 35 1 -0.21 -0.01 0.16 -0.07 0.15 0.09 0.05 -0.02 -0.13 36 1 0.04 0.03 -0.02 -0.20 -0.09 -0.02 -0.09 0.05 -0.06 37 1 -0.18 0.01 -0.11 0.31 -0.09 0.08 0.14 0.05 0.03 38 1 -0.06 -0.01 -0.08 0.04 -0.02 0.08 -0.00 0.01 -0.03 39 1 0.03 -0.03 -0.05 0.01 0.09 0.04 -0.02 -0.06 -0.02 40 1 0.03 -0.01 0.01 0.01 0.02 -0.16 0.02 -0.01 0.09 41 1 -0.05 0.01 -0.03 0.04 -0.09 -0.11 0.04 0.05 0.08 42 1 -0.01 0.10 -0.05 -0.09 -0.06 0.07 -0.00 -0.06 0.07 43 1 0.04 0.14 0.05 -0.13 -0.07 0.05 -0.09 -0.09 0.04 7 8 9 A A A Frequencies -- 59.1123 63.2519 85.9367 Red. masses -- 8.2579 7.0871 8.1063 Frc consts -- 0.0170 0.0167 0.0353 IR Inten -- 0.2784 0.6434 0.4771 Atom AN X Y Z X Y Z X Y Z 1 16 0.20 -0.01 0.05 0.12 0.03 -0.00 -0.05 -0.04 -0.09 2 9 -0.05 0.03 0.05 0.07 -0.03 -0.01 -0.03 -0.08 0.11 3 9 0.12 -0.03 -0.06 -0.08 0.06 0.07 -0.02 0.10 -0.04 4 8 0.02 -0.00 0.01 0.05 0.04 0.01 0.08 0.10 0.04 5 1 0.03 -0.02 0.07 0.05 0.03 0.01 0.10 0.06 -0.03 6 7 -0.02 0.03 0.03 -0.17 -0.10 -0.03 -0.20 -0.05 0.13 7 7 -0.21 0.02 -0.01 0.27 -0.05 0.00 0.07 0.03 0.04 8 7 -0.00 0.02 0.03 0.01 -0.03 -0.02 0.02 0.09 0.09 9 7 -0.18 -0.03 -0.03 -0.05 0.01 -0.03 0.02 -0.09 0.04 10 7 0.28 0.05 0.06 0.22 -0.00 0.04 -0.04 0.24 -0.18 11 6 -0.21 0.02 -0.02 0.16 -0.09 -0.00 -0.07 -0.06 0.06 12 6 0.10 0.03 0.05 -0.25 -0.05 -0.04 -0.15 0.04 0.14 13 6 0.00 0.01 0.03 0.04 0.04 -0.03 0.02 0.17 0.07 14 6 -0.00 0.00 0.02 0.05 0.04 0.00 0.02 0.11 0.05 15 6 0.01 0.00 0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.04 0.01 0.04 0.07 0.01 -0.01 -0.01 0.03 0.08 17 6 0.01 0.02 0.01 0.01 -0.01 0.03 0.01 -0.03 0.03 18 6 0.13 0.02 -0.08 -0.10 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.14 0.02 0.12 0.08 0.01 -0.14 20 6 0.10 -0.00 -0.05 -0.06 0.03 0.07 0.03 0.06 -0.05 21 6 -0.06 -0.00 0.00 0.04 0.04 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.02 -0.01 -0.01 -0.03 0.00 23 6 0.12 -0.03 0.03 0.03 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.10 -0.03 -0.01 -0.06 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.16 -0.04 -0.03 -0.12 -0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.11 -0.01 -0.05 0.05 -0.10 0.03 27 6 -0.10 -0.01 -0.01 -0.07 -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 -0.04 -0.10 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.18 -0.03 -0.04 -0.14 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.11 0.02 0.02 0.08 -0.00 0.01 0.01 0.08 -0.10 32 1 -0.35 0.01 -0.05 0.31 -0.12 0.02 -0.06 -0.12 0.03 33 1 0.27 0.03 0.09 -0.49 -0.04 -0.06 -0.22 0.08 0.19 34 1 -0.12 0.01 0.10 0.15 0.01 -0.05 -0.04 0.02 0.15 35 1 0.17 0.04 -0.11 -0.16 -0.03 0.15 0.11 -0.06 -0.16 36 1 -0.15 0.00 -0.01 0.01 0.03 0.00 -0.03 0.04 0.11 37 1 0.24 -0.03 0.06 0.06 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.17 -0.03 -0.02 -0.12 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.06 -0.00 0.00 -0.05 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.11 -0.02 -0.04 -0.09 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.20 -0.04 -0.06 -0.16 -0.00 -0.05 0.06 -0.17 -0.08 42 1 0.00 0.01 0.05 0.04 0.05 -0.09 -0.03 0.19 0.00 43 1 -0.00 -0.00 0.02 0.06 0.08 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.4692 127.4771 138.9538 Red. masses -- 6.7513 7.7894 9.5576 Frc consts -- 0.0434 0.0746 0.1087 IR Inten -- 3.8581 1.3176 2.8597 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.02 0.07 -0.04 -0.07 -0.14 0.02 0.07 3 9 -0.12 0.04 0.09 0.10 0.04 -0.19 -0.18 -0.02 0.17 4 8 -0.02 0.02 0.00 -0.20 0.04 0.06 -0.04 -0.03 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.04 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.11 0.02 -0.15 -0.01 -0.08 0.05 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.23 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 -0.26 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.04 0.12 12 6 0.00 0.01 -0.09 0.06 -0.04 -0.02 0.01 -0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.00 -0.04 0.12 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.01 0.03 -0.03 0.02 -0.02 -0.05 16 6 -0.11 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.15 -0.01 0.06 0.08 -0.00 -0.09 19 6 0.11 0.01 -0.14 -0.13 -0.00 0.04 0.06 -0.00 -0.07 20 6 -0.04 0.03 0.00 -0.00 0.03 -0.05 -0.03 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.17 -0.03 -0.00 23 6 -0.07 -0.03 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.04 -0.03 0.06 0.13 -0.01 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.04 -0.07 0.03 0.08 0.07 -0.07 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.02 -0.00 0.08 -0.08 27 6 -0.08 -0.02 0.04 -0.11 -0.09 0.00 -0.10 0.09 -0.12 28 6 -0.08 -0.01 0.03 -0.12 -0.09 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.31 -0.05 -0.08 -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 0.01 -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 -- 153.9653 164.6530 174.3428 Red. masses -- 8.4095 8.8319 9.3567 Frc consts -- 0.1175 0.1411 0.1676 IR Inten -- 11.3176 19.7896 1.5574 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 -0.04 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 0.02 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.07 -0.00 -0.08 -0.14 0.20 0.09 -0.17 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.07 0.01 0.03 -0.07 18 6 0.13 -0.04 -0.04 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 0.07 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.01 -0.06 -0.01 0.03 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.01 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.10 -0.07 -0.02 -0.07 -0.18 0.09 0.02 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.06 -0.11 0.15 0.01 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.01 0.00 0.12 -0.04 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.01 0.01 0.12 32 1 -0.00 0.15 0.06 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.16 -0.08 -0.09 34 1 0.06 -0.01 0.09 -0.05 -0.08 -0.18 0.27 0.09 -0.18 35 1 0.18 -0.06 -0.11 0.07 0.05 -0.00 -0.14 0.00 -0.02 36 1 0.05 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.09 0.04 -0.11 0.00 0.10 -0.02 -0.10 -0.00 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.03 -0.10 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.05 -0.03 -0.23 -0.06 0.04 -0.03 0.08 40 1 0.09 -0.04 0.04 -0.09 -0.13 0.23 0.02 -0.01 0.13 41 1 -0.02 0.00 -0.02 -0.02 0.07 0.18 -0.06 0.03 0.11 42 1 0.15 -0.24 0.09 -0.05 0.09 -0.02 0.17 -0.12 0.07 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.17 0.03 16 17 18 A A A Frequencies -- 189.9306 221.0246 239.4037 Red. masses -- 7.5047 7.2657 6.9378 Frc consts -- 0.1595 0.2091 0.2343 IR Inten -- 3.6952 9.0091 5.5675 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 0.10 -0.04 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.09 -0.02 -0.06 0.08 0.10 -0.04 -0.04 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.02 -0.00 0.05 0.13 -0.05 0.07 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 -0.14 -0.01 -0.02 0.11 11 6 0.03 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 0.00 -0.01 -0.05 0.01 -0.01 0.03 0.14 -0.07 -0.06 13 6 0.02 -0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.10 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 -0.01 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 -0.06 24 6 0.17 0.01 0.05 0.00 0.12 -0.04 0.01 -0.05 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 -0.18 -0.01 -0.01 0.11 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.07 0.09 28 6 -0.22 -0.01 -0.04 -0.01 -0.15 -0.04 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.01 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.01 0.12 0.01 0.01 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.05 -0.03 0.08 0.06 32 1 0.04 -0.02 -0.05 -0.05 0.01 0.03 -0.21 0.07 -0.03 33 1 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.22 -0.11 -0.11 34 1 0.11 0.02 0.02 -0.22 0.05 0.27 -0.35 0.01 0.22 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.13 0.01 -0.19 36 1 -0.11 -0.02 -0.02 0.07 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.53 0.02 0.15 -0.08 0.14 0.15 0.14 -0.06 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.29 -0.03 -0.02 0.17 39 1 -0.21 -0.01 -0.03 0.04 -0.21 -0.21 -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 -0.04 -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 -0.09 0.08 19 20 21 A A A Frequencies -- 274.9097 285.1721 293.9975 Red. masses -- 10.6467 6.0873 6.7878 Frc consts -- 0.4741 0.2917 0.3457 IR Inten -- 5.0932 3.5802 4.0557 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -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 0.18 0.02 0.42 -0.10 0.03 0.10 0.34 -0.09 -0.07 5 1 0.21 -0.06 0.18 -0.12 0.13 -0.04 0.40 -0.35 -0.19 6 7 0.02 0.01 -0.10 -0.04 -0.01 -0.01 0.08 0.04 0.01 7 7 0.01 -0.06 0.04 0.08 0.02 -0.06 -0.17 -0.07 0.14 8 7 0.04 -0.11 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.13 -0.01 0.04 0.06 0.00 0.02 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 0.02 -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 0.08 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 0.02 -0.00 24 6 -0.07 0.00 0.05 0.13 0.02 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.10 -0.00 -0.02 27 6 0.01 -0.05 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.00 28 6 -0.06 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.01 0.04 32 1 -0.04 0.09 0.01 -0.07 -0.06 -0.08 0.14 0.15 0.19 33 1 0.10 -0.12 -0.16 0.08 0.06 0.05 -0.15 -0.15 -0.14 34 1 -0.04 -0.01 -0.03 0.00 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.06 0.00 -0.01 -0.02 0.00 0.01 -0.02 36 1 -0.04 0.07 0.17 0.18 0.00 0.11 -0.06 -0.03 -0.10 37 1 -0.10 0.02 0.16 0.50 0.03 0.19 0.17 0.01 -0.00 38 1 0.16 -0.03 -0.05 -0.31 -0.03 -0.12 -0.17 -0.01 -0.03 39 1 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 41 1 0.15 -0.03 -0.07 -0.28 -0.01 -0.08 -0.16 -0.01 -0.03 42 1 0.17 -0.03 -0.08 0.01 0.02 0.02 0.01 -0.02 -0.11 43 1 0.09 -0.01 0.02 0.03 0.02 -0.01 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 311.8814 344.5800 360.9130 Red. masses -- 10.5003 8.0880 4.5213 Frc consts -- 0.6018 0.5658 0.3470 IR Inten -- 8.2999 31.1808 17.2581 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 -0.10 -0.01 4 8 -0.03 0.04 0.35 -0.11 -0.27 0.05 -0.01 0.10 -0.16 5 1 -0.01 0.12 -0.10 -0.13 -0.19 0.08 -0.03 0.18 -0.05 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.02 0.09 -0.09 -0.08 0.01 0.04 8 7 -0.05 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.00 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.06 -0.02 0.02 14 6 0.04 0.07 0.04 0.01 -0.26 0.03 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.02 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.04 0.01 -0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.02 0.00 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 -0.00 21 6 0.08 0.04 -0.00 0.17 -0.12 -0.01 0.34 -0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.07 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.02 0.17 -0.09 0.01 -0.01 0.02 0.03 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 -0.00 0.16 -0.02 0.01 0.00 -0.04 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 0.00 -0.05 -0.01 -0.02 32 1 0.03 0.03 0.04 0.03 -0.14 -0.06 0.08 0.01 0.08 33 1 -0.03 -0.01 -0.00 -0.06 0.18 0.20 -0.11 0.01 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.05 0.04 0.06 -0.02 -0.05 35 1 0.02 -0.02 -0.04 0.06 -0.04 0.02 0.04 -0.04 -0.09 36 1 0.08 0.02 0.16 0.42 -0.11 -0.13 0.67 -0.02 0.21 37 1 0.10 -0.05 -0.09 0.10 0.01 -0.04 0.24 -0.00 0.07 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.05 0.29 0.20 0.04 -0.04 0.00 0.07 0.01 0.02 42 1 0.06 -0.00 -0.01 -0.22 -0.05 0.17 0.19 -0.06 0.07 43 1 0.02 -0.00 0.00 0.10 -0.06 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 379.8794 394.6730 400.8017 Red. masses -- 7.6844 3.0091 3.0529 Frc consts -- 0.6534 0.2762 0.2889 IR Inten -- 2.5258 35.4900 3.3745 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 -0.02 0.07 0.05 -0.10 0.11 0.20 -0.00 0.11 0.16 6 7 0.01 0.00 0.02 -0.00 0.02 -0.06 0.01 -0.02 0.02 7 7 -0.03 0.00 -0.00 0.01 -0.05 0.07 -0.01 0.03 -0.06 8 7 -0.03 0.01 -0.00 0.03 -0.09 0.03 -0.03 0.05 -0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.04 -0.02 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 0.02 -0.03 -0.03 12 6 -0.02 0.01 0.01 0.04 -0.07 -0.05 -0.02 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 -0.10 0.07 17 6 -0.23 -0.04 0.12 0.04 -0.10 0.01 0.04 -0.10 0.03 18 6 -0.25 -0.05 0.23 0.05 -0.11 0.07 0.07 -0.11 0.02 19 6 0.26 -0.07 -0.24 0.04 -0.08 0.02 -0.02 -0.04 0.02 20 6 0.27 0.00 -0.19 0.03 -0.01 0.06 -0.02 -0.00 0.04 21 6 0.04 0.01 0.01 -0.01 0.02 0.01 -0.13 0.05 -0.02 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.04 -0.01 0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.04 -0.01 0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 0.02 0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 30 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.04 0.01 -0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.01 0.01 32 1 0.03 -0.00 0.01 -0.06 0.10 0.05 0.05 -0.07 -0.04 33 1 -0.03 0.01 0.01 0.06 -0.12 -0.12 -0.04 0.06 0.05 34 1 -0.08 -0.00 0.11 0.15 -0.10 0.05 0.05 -0.10 0.14 35 1 -0.43 0.01 0.46 0.01 -0.13 0.09 0.06 -0.17 -0.02 36 1 0.05 0.01 0.02 -0.01 0.01 0.03 -0.31 0.05 -0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.01 -0.11 -0.02 -0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.03 0.02 -0.01 39 1 0.01 0.00 0.01 -0.00 -0.01 -0.02 -0.09 -0.02 -0.04 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.09 0.01 -0.02 42 1 0.09 -0.03 0.05 -0.32 0.27 -0.41 0.40 -0.23 0.34 43 1 0.02 -0.07 -0.03 0.09 0.54 0.15 -0.10 -0.48 -0.12 28 29 30 A A A Frequencies -- 405.2158 443.8642 450.5364 Red. masses -- 2.9278 9.0921 6.4832 Frc consts -- 0.2832 1.0554 0.7754 IR Inten -- 0.0086 448.0666 69.3698 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.04 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.01 -0.19 -0.20 -0.15 0.08 0.08 0.07 3 9 0.00 -0.00 0.00 0.23 0.11 0.16 -0.10 -0.04 -0.09 4 8 -0.00 -0.01 0.01 0.09 0.00 -0.00 0.01 -0.04 -0.07 5 1 -0.00 -0.01 -0.02 0.11 -0.15 0.18 0.04 -0.07 -0.37 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.03 0.01 -0.03 0.04 -0.00 -0.03 8 7 0.00 -0.01 0.00 0.03 0.02 -0.01 0.03 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.01 -0.07 0.10 0.01 -0.11 0.20 10 7 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.07 0.02 -0.06 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 12 6 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.03 0.01 -0.02 13 6 -0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 14 6 -0.00 -0.01 -0.00 -0.05 0.01 0.06 -0.05 -0.03 0.05 15 6 -0.00 -0.00 -0.00 -0.08 0.08 0.06 -0.02 -0.04 0.05 16 6 -0.00 0.01 -0.01 -0.04 0.17 -0.12 0.07 -0.05 -0.00 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.25 0.05 0.03 0.10 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.08 -0.04 0.02 0.06 19 6 0.00 0.00 -0.00 0.01 -0.23 0.09 0.06 0.06 -0.10 20 6 0.00 -0.00 -0.00 0.09 0.08 0.23 -0.05 -0.05 -0.08 21 6 0.02 -0.01 0.00 -0.03 0.01 0.08 -0.07 -0.02 0.10 22 6 -0.00 0.00 -0.00 -0.01 0.01 0.08 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.03 -0.10 0.01 0.08 -0.16 0.00 24 6 0.00 0.00 -0.00 -0.01 -0.11 0.06 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.03 0.09 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.08 -0.06 0.01 0.11 -0.06 27 6 -0.20 -0.02 -0.05 0.03 0.00 -0.04 0.09 0.01 -0.03 28 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.02 0.05 0.01 0.05 0.04 0.06 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.11 0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 0.00 -0.02 -0.09 0.00 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 33 1 0.00 -0.01 -0.00 0.04 0.02 0.01 0.05 0.00 -0.02 34 1 -0.01 0.01 -0.02 0.03 0.16 -0.03 0.08 -0.04 -0.13 35 1 -0.01 0.02 0.00 0.04 0.27 0.04 -0.11 -0.07 0.07 36 1 0.06 -0.01 0.01 -0.03 0.01 0.08 -0.10 -0.01 0.04 37 1 -0.01 0.01 0.00 0.06 -0.17 -0.08 0.17 -0.26 -0.12 38 1 0.46 0.04 0.12 0.05 0.09 -0.13 0.11 0.13 -0.16 39 1 -0.42 -0.03 -0.10 0.05 -0.03 -0.06 0.20 -0.02 -0.03 40 1 0.45 0.04 0.11 0.01 0.04 0.12 0.15 0.08 0.22 41 1 -0.42 -0.04 -0.10 -0.00 0.15 0.03 0.05 0.22 0.06 42 1 -0.05 0.03 -0.04 0.12 -0.10 0.16 -0.02 -0.02 0.05 43 1 0.02 0.06 0.01 -0.12 -0.21 -0.04 -0.03 -0.04 0.00 31 32 33 A A A Frequencies -- 461.5664 484.9388 501.9746 Red. masses -- 5.4675 5.3250 1.1845 Frc consts -- 0.6863 0.7378 0.1759 IR Inten -- 0.5550 13.3704 42.1886 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 0.00 0.02 -0.01 -0.02 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.04 0.02 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.03 -0.07 0.01 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.08 -0.10 0.14 0.12 -0.02 -0.10 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.10 -0.05 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 0.25 -0.06 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.16 0.01 0.11 0.01 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.04 0.02 -0.02 18 6 -0.05 0.04 0.01 0.09 0.03 -0.11 -0.03 0.02 -0.01 19 6 0.04 0.00 -0.07 -0.21 -0.04 0.23 -0.01 -0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.14 -0.00 0.00 -0.02 21 6 0.07 -0.02 0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.07 -0.05 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.06 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.08 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.03 26 6 0.02 0.04 -0.02 0.01 0.03 -0.00 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.03 0.07 0.03 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.00 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.48 0.01 0.29 -0.02 0.01 0.11 35 1 -0.11 0.03 0.06 0.21 0.05 -0.21 -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 -0.02 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 -- 535.3814 544.4587 559.3369 Red. masses -- 6.0784 6.7872 6.3065 Frc consts -- 1.0265 1.1854 1.1625 IR Inten -- 940.8447 61.1045 1.2364 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.02 0.13 0.12 -0.07 -0.04 -0.01 2 9 -0.06 0.01 -0.06 -0.02 0.01 -0.02 0.03 -0.01 0.04 3 9 0.10 -0.04 0.10 0.03 -0.01 0.03 -0.02 0.05 -0.01 4 8 0.07 -0.10 0.07 0.01 -0.03 0.02 0.06 0.04 -0.02 5 1 0.10 -0.30 0.12 0.06 -0.08 -0.48 0.10 -0.15 -0.05 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 -0.03 -0.09 -0.07 0.11 0.22 -0.10 -0.02 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.10 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.00 0.17 -0.11 0.01 0.06 -0.04 -0.05 -0.05 -0.02 16 6 0.03 -0.07 0.07 0.01 -0.03 0.03 -0.03 -0.04 -0.03 17 6 0.04 -0.15 0.02 0.01 -0.06 0.02 0.05 0.01 -0.02 18 6 0.06 -0.15 0.04 0.03 -0.06 0.01 0.03 0.01 0.05 19 6 -0.13 0.31 -0.03 -0.06 0.11 0.00 0.02 -0.03 0.07 20 6 -0.00 0.23 -0.12 0.01 0.08 -0.05 0.08 -0.05 -0.03 21 6 0.06 -0.07 -0.02 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.02 -0.00 -0.02 0.02 0.03 0.36 0.03 0.09 23 6 0.01 0.00 -0.04 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.04 0.02 0.03 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.01 0.03 0.08 0.06 -0.06 -0.19 -0.04 -0.00 -0.02 26 6 -0.01 -0.00 0.08 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.01 0.07 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.05 -0.10 -0.15 0.10 0.00 0.02 31 6 0.04 -0.03 -0.08 -0.04 -0.01 0.25 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.08 0.00 0.01 34 1 0.14 -0.08 0.31 0.04 -0.03 0.06 -0.13 -0.04 0.01 35 1 0.03 -0.38 -0.11 0.03 -0.15 -0.05 0.01 0.04 0.10 36 1 0.27 -0.07 0.00 0.13 -0.02 0.02 -0.22 0.09 -0.03 37 1 0.09 -0.02 -0.04 0.01 -0.16 0.01 0.23 0.02 0.08 38 1 -0.01 0.00 0.05 0.05 0.01 -0.13 0.31 0.03 0.07 39 1 -0.06 0.04 0.10 0.06 -0.07 -0.31 0.03 -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 -0.04 -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 -- 568.1524 570.8913 581.9121 Red. masses -- 3.7190 6.7832 3.7470 Frc consts -- 0.7073 1.3025 0.7476 IR Inten -- 60.9760 2.6379 69.0671 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 -0.01 2 9 -0.01 0.00 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 -0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.01 5 1 0.10 -0.12 -0.25 -0.04 0.04 0.05 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.03 0.02 0.00 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.02 14 6 -0.10 0.05 0.01 0.04 -0.03 0.02 0.06 -0.02 0.04 15 6 -0.08 -0.02 0.04 0.04 0.02 -0.01 -0.01 0.03 0.06 16 6 -0.06 -0.01 0.02 0.03 0.02 0.01 -0.01 0.04 0.05 17 6 0.21 0.00 -0.17 -0.06 -0.01 0.05 0.11 -0.01 -0.10 18 6 -0.01 0.01 0.06 -0.01 -0.01 -0.03 -0.06 -0.01 -0.01 19 6 -0.02 -0.03 0.06 -0.02 0.01 -0.03 -0.03 -0.02 -0.04 20 6 0.14 -0.04 -0.11 -0.04 0.03 0.02 0.01 0.02 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.04 0.00 -0.03 -0.04 -0.00 22 6 -0.11 0.01 -0.02 0.00 -0.02 0.02 -0.17 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.03 0.02 -0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.02 0.12 -0.07 -0.16 -0.02 -0.03 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.01 -0.20 0.09 -0.01 0.01 -0.01 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.05 29 6 0.03 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.00 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.05 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.01 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 -0.37 -0.01 0.19 0.12 0.01 -0.04 -0.12 0.04 0.13 35 1 -0.32 -0.00 0.37 0.08 -0.03 -0.14 -0.24 -0.04 0.16 36 1 0.29 0.03 0.15 -0.09 -0.04 -0.02 0.10 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.03 -0.01 38 1 -0.12 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.11 39 1 -0.04 -0.07 -0.03 0.08 -0.35 -0.02 0.34 0.06 0.09 40 1 -0.06 -0.06 0.01 0.01 -0.26 0.21 0.32 0.04 0.07 41 1 -0.13 0.02 -0.02 0.03 0.25 0.07 0.40 0.01 0.10 42 1 0.01 -0.07 0.10 -0.02 0.04 -0.04 0.01 0.04 -0.04 43 1 -0.24 -0.15 -0.01 0.12 0.08 0.01 0.14 0.08 0.01 40 41 42 A A A Frequencies -- 595.5131 604.4670 634.8085 Red. masses -- 4.1105 7.0161 8.2465 Frc consts -- 0.8589 1.5104 1.9580 IR Inten -- 149.1383 20.6343 1263.7625 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 -0.28 0.06 -0.16 -0.04 -0.09 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 0.08 -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 0.01 -0.04 -0.02 0.17 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 0.00 -0.01 -0.02 -0.05 0.02 -0.01 -0.03 12 6 -0.03 -0.00 -0.01 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 -0.10 -0.01 0.18 0.06 -0.05 0.13 15 6 0.00 0.06 0.11 0.10 0.06 0.04 -0.02 -0.06 0.01 16 6 -0.01 0.08 0.10 0.12 0.09 0.05 -0.06 -0.08 -0.06 17 6 0.17 -0.02 -0.14 -0.11 0.02 0.15 -0.01 -0.03 -0.10 18 6 -0.11 -0.04 -0.04 -0.09 -0.05 -0.19 0.13 0.07 0.19 19 6 -0.06 -0.03 -0.09 -0.17 -0.17 -0.04 0.11 0.35 0.09 20 6 -0.00 0.06 -0.04 0.07 0.01 -0.08 -0.02 -0.01 -0.03 21 6 -0.07 -0.08 -0.02 -0.05 -0.03 0.20 -0.07 -0.04 0.16 22 6 0.24 -0.05 0.08 -0.05 0.01 0.13 -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 -0.02 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 0.01 -0.01 0.00 0.01 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.01 0.02 0.01 -0.08 0.03 -0.00 -0.12 28 6 0.07 0.01 0.02 -0.00 0.02 0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 -0.01 0.04 0.04 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 -0.03 -0.01 -0.06 0.02 -0.00 -0.03 33 1 -0.08 -0.00 -0.02 0.17 -0.00 -0.03 -0.13 -0.01 -0.08 34 1 -0.13 0.08 0.22 0.27 0.10 -0.01 -0.15 -0.08 0.01 35 1 -0.37 -0.12 0.18 0.11 -0.10 -0.44 0.13 0.11 0.21 36 1 -0.43 -0.07 -0.12 -0.07 -0.03 0.19 -0.18 -0.02 0.05 37 1 0.02 0.02 0.00 -0.03 0.22 0.05 -0.02 0.14 -0.01 38 1 -0.14 -0.02 -0.02 0.02 -0.05 -0.03 0.03 -0.07 -0.09 39 1 -0.16 -0.00 -0.04 0.03 -0.00 -0.09 0.04 -0.02 -0.14 40 1 -0.14 -0.01 -0.04 0.03 0.00 -0.08 0.01 0.01 -0.05 41 1 -0.13 -0.03 -0.03 0.01 -0.06 -0.01 0.00 -0.04 0.01 42 1 -0.00 0.07 -0.08 -0.13 0.00 0.08 0.03 0.08 0.00 43 1 0.24 0.14 0.02 -0.07 0.01 0.05 0.31 0.15 0.09 43 44 45 A A A Frequencies -- 657.5999 668.2818 671.1931 Red. masses -- 7.5322 4.3241 4.8577 Frc consts -- 1.9191 1.1378 1.2894 IR Inten -- 7.1664 117.4317 32.3157 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.08 0.01 0.00 -0.07 0.01 -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 0.03 0.02 0.01 -0.04 -0.00 -0.01 -0.07 -0.02 5 1 0.01 0.02 0.05 0.03 -0.12 -0.07 -0.01 -0.01 -0.22 6 7 -0.01 0.00 0.00 0.15 -0.00 0.01 -0.07 0.01 0.03 7 7 0.01 -0.00 0.01 -0.16 -0.01 -0.06 0.05 0.02 0.04 8 7 -0.02 -0.00 -0.01 0.27 0.02 0.07 -0.10 -0.01 -0.05 9 7 0.03 -0.08 -0.03 0.03 0.02 0.06 -0.15 0.02 0.06 10 7 0.00 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.04 12 6 0.01 -0.00 0.01 -0.20 -0.00 -0.06 0.07 0.00 0.05 13 6 -0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 -0.04 -0.09 14 6 -0.01 0.03 -0.02 -0.05 -0.01 -0.05 0.05 -0.05 -0.05 15 6 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.06 0.00 -0.03 16 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.04 17 6 -0.01 0.01 0.01 0.02 0.00 0.01 0.04 -0.01 -0.03 18 6 0.00 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.02 -0.01 19 6 -0.00 -0.03 0.01 -0.01 -0.06 -0.04 0.01 -0.01 -0.06 20 6 0.01 -0.01 0.00 -0.03 0.02 0.03 -0.08 0.03 0.06 21 6 0.00 -0.07 -0.00 0.02 0.12 -0.04 0.04 0.21 -0.08 22 6 -0.01 -0.10 -0.03 -0.03 0.14 -0.01 0.04 0.24 0.00 23 6 0.00 -0.05 0.02 0.01 -0.04 0.01 -0.02 -0.07 -0.00 24 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.00 0.20 -0.05 0.08 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.07 -0.27 -0.18 0.03 -0.01 -0.02 -0.05 -0.03 -0.06 27 6 0.06 0.04 -0.29 -0.00 0.00 -0.04 0.05 0.00 -0.05 28 6 0.01 0.07 -0.02 0.02 0.00 0.00 -0.05 -0.00 -0.01 29 6 -0.08 0.23 0.22 -0.02 0.02 0.02 0.02 0.04 0.04 30 6 -0.07 -0.08 0.35 0.01 0.00 0.03 -0.06 0.01 0.03 31 6 0.00 0.25 -0.11 -0.00 0.03 -0.01 0.01 0.05 -0.01 32 1 -0.00 0.00 0.01 -0.06 -0.01 -0.04 0.03 -0.00 0.04 33 1 0.05 -0.00 0.01 -0.72 -0.02 -0.19 0.26 0.03 0.13 34 1 0.00 -0.00 -0.01 -0.02 0.00 0.02 -0.07 0.01 0.05 35 1 0.01 0.01 -0.01 -0.06 -0.05 -0.03 -0.10 -0.06 0.02 36 1 -0.00 -0.08 0.10 0.20 0.13 -0.12 -0.01 0.24 -0.33 37 1 0.07 -0.11 -0.06 0.13 -0.03 0.05 -0.45 -0.07 -0.09 38 1 0.04 -0.29 -0.10 -0.01 -0.02 -0.03 0.08 -0.02 -0.04 39 1 0.02 0.09 -0.25 -0.06 -0.01 -0.06 0.22 0.01 -0.02 40 1 -0.09 0.24 0.15 -0.07 0.01 0.01 0.18 0.05 0.09 41 1 -0.08 -0.13 0.31 -0.03 0.00 0.03 0.04 0.02 0.06 42 1 0.04 -0.01 0.01 -0.07 0.01 0.08 -0.07 -0.01 -0.14 43 1 -0.06 -0.04 -0.02 -0.10 0.04 0.14 0.09 0.04 -0.10 46 47 48 A A A Frequencies -- 676.1229 697.5146 702.0965 Red. masses -- 3.9339 3.6340 5.6386 Frc consts -- 1.0595 1.0417 1.6376 IR Inten -- 11.3096 37.7158 32.4750 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.03 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 0.03 4 8 0.01 0.02 0.01 0.00 -0.00 0.00 -0.02 -0.05 -0.02 5 1 0.02 -0.02 0.01 0.00 -0.01 -0.00 -0.04 0.05 0.02 6 7 0.07 -0.00 0.00 -0.24 -0.01 -0.06 0.02 0.01 0.05 7 7 -0.05 -0.01 -0.02 -0.23 -0.01 -0.06 0.03 0.02 0.03 8 7 0.11 0.01 0.03 0.10 0.00 0.03 -0.02 -0.01 -0.03 9 7 -0.17 -0.03 -0.08 -0.00 -0.00 0.00 0.06 -0.02 0.01 10 7 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.26 0.01 0.05 -0.04 0.01 0.03 12 6 -0.08 -0.00 -0.03 0.10 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.04 0.01 0.02 0.00 0.01 0.01 0.09 -0.02 -0.08 14 6 -0.03 0.02 0.00 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.08 0.00 0.05 -0.03 0.00 0.02 -0.24 0.01 0.29 16 6 0.03 -0.01 -0.03 0.01 -0.00 -0.01 0.08 0.02 -0.03 17 6 -0.04 0.00 0.03 -0.01 0.00 0.01 -0.09 -0.00 0.07 18 6 0.03 0.00 -0.01 0.01 -0.00 -0.01 0.08 0.02 -0.07 19 6 -0.03 0.01 0.05 -0.01 -0.00 0.01 -0.11 0.06 0.10 20 6 0.09 -0.01 -0.08 0.03 -0.00 -0.03 0.24 -0.03 -0.24 21 6 0.04 -0.07 0.05 0.00 0.01 -0.01 -0.01 0.12 -0.09 22 6 0.08 -0.10 0.01 0.00 0.01 -0.00 -0.01 0.11 -0.06 23 6 -0.04 0.02 -0.01 -0.00 -0.00 0.00 0.02 -0.05 0.01 24 6 0.29 0.02 0.07 0.00 -0.00 0.00 -0.06 -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 -0.10 -0.00 0.01 33 1 -0.30 -0.01 -0.09 0.30 0.00 0.04 -0.03 0.01 0.06 34 1 0.11 -0.01 -0.08 0.05 -0.00 -0.04 0.53 0.02 -0.33 35 1 0.06 0.01 -0.04 0.00 -0.00 -0.01 0.01 0.02 -0.00 36 1 -0.17 -0.07 0.08 0.01 0.01 -0.01 -0.09 0.14 -0.26 37 1 -0.58 -0.00 -0.16 -0.00 -0.00 -0.00 0.11 -0.06 0.02 38 1 0.08 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 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 -0.12 -0.03 0.05 -0.02 0.00 0.02 0.14 0.02 -0.09 49 50 51 A A A Frequencies -- 746.2023 748.8725 773.3228 Red. masses -- 3.3618 5.8407 6.5105 Frc consts -- 1.1029 1.9299 2.2940 IR Inten -- 22.8411 112.1232 23.7224 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 -0.02 0.03 0.06 0.00 -0.01 -0.02 2 9 0.02 0.01 0.02 -0.06 -0.04 -0.07 -0.08 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.02 0.02 0.00 -0.06 -0.07 0.02 0.03 0.03 5 1 -0.00 0.03 0.02 0.02 -0.13 -0.10 0.05 -0.05 -0.04 6 7 -0.00 0.01 0.03 0.02 -0.03 -0.10 -0.02 0.02 0.07 7 7 -0.01 0.01 0.02 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.02 -0.01 -0.02 -0.06 0.02 0.07 0.11 -0.01 -0.04 9 7 -0.03 0.02 0.02 0.01 -0.10 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.03 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.02 0.02 -0.04 -0.09 -0.01 0.03 0.05 12 6 -0.01 -0.01 0.02 0.02 0.04 -0.07 -0.02 -0.02 0.05 13 6 0.01 -0.01 -0.08 -0.09 0.03 0.28 -0.13 -0.08 -0.23 14 6 0.01 0.01 -0.04 -0.03 -0.05 0.15 -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 -0.03 -0.02 0.06 0.10 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.01 -0.00 -0.01 0.03 0.01 0.04 0.10 -0.03 0.11 19 6 -0.01 -0.01 -0.00 0.03 0.05 0.02 0.08 -0.06 0.08 20 6 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.06 0.01 0.01 0.21 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.03 0.04 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.02 0.01 0.02 -0.04 0.01 0.00 0.01 0.01 24 6 0.08 0.01 0.04 0.07 -0.02 -0.07 -0.02 0.01 0.03 25 6 -0.23 -0.01 -0.04 -0.09 -0.03 -0.07 0.00 0.01 0.03 26 6 0.10 -0.01 0.02 0.03 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.04 -0.07 0.04 0.03 0.01 -0.03 -0.01 28 6 0.24 0.02 0.05 0.10 0.02 0.05 -0.01 -0.01 -0.02 29 6 -0.12 -0.01 -0.05 -0.07 -0.01 0.04 0.01 0.02 -0.02 30 6 0.12 0.02 0.01 0.03 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.00 -0.02 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.02 -0.00 -0.01 -0.08 0.02 -0.01 0.05 33 1 -0.04 0.00 0.03 0.10 -0.01 -0.13 -0.19 0.01 0.08 34 1 -0.04 -0.03 -0.02 0.08 0.10 0.14 0.28 0.28 0.35 35 1 -0.01 -0.01 -0.01 0.05 0.05 0.05 0.15 0.13 0.17 36 1 -0.08 -0.06 0.00 0.14 0.21 0.01 -0.17 -0.04 0.02 37 1 -0.54 0.02 -0.13 -0.26 -0.06 -0.07 0.02 0.01 0.00 38 1 0.43 0.03 0.06 0.16 0.06 0.15 -0.01 -0.03 -0.05 39 1 -0.21 -0.03 -0.06 -0.10 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.24 -0.02 -0.07 -0.10 -0.02 0.01 -0.00 0.02 -0.01 41 1 0.38 0.03 0.06 0.15 0.03 0.15 -0.01 -0.01 -0.06 42 1 0.05 -0.03 -0.06 -0.26 0.08 0.23 -0.09 -0.10 -0.19 43 1 -0.03 -0.04 -0.08 0.03 0.15 0.29 -0.18 -0.07 -0.19 52 53 54 A A A Frequencies -- 790.6074 811.1106 819.0487 Red. masses -- 6.8895 1.7047 2.8380 Frc consts -- 2.5372 0.6608 1.1217 IR Inten -- 17.5955 85.6157 193.8329 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.02 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.02 -0.00 -0.05 -0.06 5 1 0.01 0.03 -0.01 -0.00 0.01 0.00 0.01 -0.08 -0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.01 -0.02 0.02 0.05 7 7 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.07 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 0.01 0.01 0.02 -0.07 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.02 0.04 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.04 13 6 0.00 -0.01 -0.09 0.01 0.02 0.04 -0.01 -0.09 -0.15 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.03 0.01 -0.01 0.11 15 6 0.00 0.01 -0.02 -0.01 0.02 -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 -0.01 0.00 -0.05 0.02 -0.01 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.06 -0.03 20 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.04 -0.02 -0.04 -0.04 -0.01 0.15 0.13 22 6 -0.03 0.04 0.10 0.04 0.02 0.02 -0.00 -0.07 -0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 -0.08 0.04 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.03 0.03 0.03 -0.00 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.00 -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 0.01 0.01 29 6 -0.02 -0.19 0.14 -0.03 0.00 -0.01 -0.02 -0.01 -0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.01 0.01 -0.02 0.02 33 1 -0.06 -0.00 0.03 0.04 -0.00 -0.01 -0.18 0.02 0.06 34 1 -0.07 0.00 0.06 0.12 0.02 -0.05 -0.46 -0.05 0.22 35 1 0.05 0.01 -0.02 -0.02 0.01 0.05 0.07 -0.03 -0.18 36 1 -0.09 -0.12 0.03 0.17 -0.04 -0.03 -0.33 0.15 0.17 37 1 0.03 -0.02 0.08 0.85 0.00 0.22 0.44 0.05 0.11 38 1 -0.10 0.27 0.28 0.19 0.01 0.04 0.06 0.01 0.04 39 1 0.01 0.10 -0.14 0.08 0.00 0.02 0.03 0.01 0.01 40 1 0.02 -0.17 -0.02 0.11 0.02 0.03 0.06 -0.00 0.00 41 1 -0.09 0.06 0.42 0.22 0.02 0.04 0.10 -0.01 0.03 42 1 0.07 -0.03 -0.07 0.03 0.02 0.05 -0.09 -0.06 -0.22 43 1 -0.03 -0.05 -0.10 -0.02 -0.01 0.03 0.11 0.03 -0.15 55 56 57 A A A Frequencies -- 843.9372 849.6956 863.7477 Red. masses -- 1.6028 1.3434 1.6355 Frc consts -- 0.6726 0.5715 0.7189 IR Inten -- 34.8444 9.6394 390.4235 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 -0.01 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 5 1 0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 -0.04 -0.02 6 7 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.03 0.00 0.00 -0.00 0.01 -0.01 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.01 0.02 -0.03 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.01 -0.01 -0.03 17 6 0.05 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.06 18 6 -0.00 0.03 -0.02 0.00 -0.00 -0.00 0.14 -0.00 -0.10 19 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 21 6 -0.00 0.05 0.05 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 -0.00 0.01 -0.01 0.03 0.05 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.09 0.01 0.01 -0.00 -0.00 0.00 -0.06 0.00 -0.00 34 1 0.75 -0.03 -0.56 -0.01 0.00 0.01 -0.12 -0.01 0.07 35 1 -0.11 0.02 0.09 -0.01 -0.00 0.01 -0.62 -0.01 0.70 36 1 -0.09 0.04 0.10 0.02 0.00 0.01 0.14 0.02 0.08 37 1 0.02 0.04 0.03 -0.01 0.01 0.02 -0.05 0.05 0.07 38 1 0.00 0.01 0.01 0.63 0.06 0.15 -0.02 0.01 0.00 39 1 0.01 0.01 -0.01 0.60 0.06 0.15 -0.02 -0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.28 -0.03 -0.07 0.04 -0.02 -0.01 41 1 -0.00 -0.01 0.01 -0.28 -0.02 -0.06 0.02 -0.01 0.01 42 1 -0.08 -0.02 -0.06 0.01 0.00 -0.00 -0.00 -0.00 -0.04 43 1 0.02 0.02 -0.03 0.01 0.00 -0.00 0.05 0.02 -0.00 58 59 60 A A A Frequencies -- 870.0062 872.3942 879.7660 Red. masses -- 1.4904 1.6415 3.3038 Frc consts -- 0.6647 0.7361 1.5066 IR Inten -- 20.7187 33.3431 512.9653 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 -0.01 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.04 0.01 -0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.01 0.00 0.17 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 -0.04 0.05 -0.04 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 18 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.07 0.11 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.08 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.02 -0.02 0.07 0.10 24 6 -0.01 0.00 0.01 -0.08 -0.00 -0.02 0.00 0.02 0.06 25 6 0.00 0.00 0.00 0.12 0.01 0.03 -0.02 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.03 -0.03 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.01 29 6 -0.00 -0.01 -0.00 -0.10 -0.01 -0.03 0.02 -0.05 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.11 -0.00 0.02 -0.01 0.00 -0.00 -0.03 0.01 0.01 33 1 0.95 0.01 0.19 -0.05 -0.00 -0.01 -0.12 -0.02 -0.01 34 1 0.03 0.00 -0.01 0.01 0.00 0.00 0.08 0.06 0.02 35 1 -0.01 -0.00 0.02 0.04 0.00 -0.04 0.39 -0.01 -0.25 36 1 -0.03 0.02 0.03 0.02 0.00 0.00 0.46 0.07 0.22 37 1 -0.01 0.02 0.02 -0.15 0.00 -0.02 -0.12 0.12 0.15 38 1 0.00 0.01 0.00 0.15 0.02 0.04 -0.05 0.02 0.00 39 1 0.01 0.00 -0.01 0.17 0.02 0.04 -0.05 -0.00 -0.08 40 1 0.03 -0.01 -0.00 0.70 0.06 0.17 -0.05 -0.05 -0.06 41 1 0.02 -0.00 0.01 0.55 0.05 0.14 -0.05 -0.05 0.00 42 1 0.00 -0.00 -0.03 0.02 0.00 0.00 0.35 0.04 -0.05 43 1 0.00 0.01 0.01 0.01 -0.00 -0.00 0.13 -0.03 -0.08 61 62 63 A A A Frequencies -- 903.3420 907.7815 913.2384 Red. masses -- 1.4062 2.2305 3.4902 Frc consts -- 0.6761 1.0830 1.7150 IR Inten -- 13.8965 243.5808 4.0027 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.07 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 -0.00 -0.00 0.00 0.04 -0.01 0.03 0.13 0.02 5 1 0.00 -0.01 0.00 0.04 -0.12 0.02 0.03 0.11 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 -0.00 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 0.05 -0.04 -0.02 -0.11 0.03 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 -0.01 -0.04 0.02 0.01 0.01 -0.00 -0.00 -0.00 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 -0.00 0.01 -0.00 13 6 0.00 0.01 -0.00 0.05 -0.03 -0.06 -0.07 -0.08 0.01 14 6 -0.00 0.00 0.01 -0.07 -0.00 0.07 0.05 -0.05 -0.01 15 6 0.00 -0.00 0.00 0.04 -0.03 0.02 0.04 -0.06 0.08 16 6 0.00 -0.00 0.00 0.01 -0.01 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 -0.01 0.03 -0.03 -0.07 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.02 21 6 -0.01 -0.00 -0.00 -0.16 -0.02 -0.01 -0.10 -0.02 -0.12 22 6 0.00 0.00 0.00 0.06 -0.00 0.02 0.05 0.00 0.00 23 6 0.00 -0.00 -0.01 0.04 -0.06 -0.10 -0.03 0.11 0.13 24 6 0.00 -0.00 -0.01 0.03 -0.01 -0.08 -0.04 0.03 0.14 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.02 0.02 0.05 26 6 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.05 -0.03 27 6 -0.00 -0.00 0.00 -0.01 -0.04 0.05 0.02 0.07 -0.08 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 29 6 -0.00 0.00 0.00 -0.01 0.07 0.01 0.01 -0.11 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.07 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.94 0.04 0.22 -0.10 -0.03 -0.03 0.01 -0.03 -0.01 33 1 -0.12 -0.00 -0.02 0.04 -0.01 0.05 -0.01 0.02 0.01 34 1 0.01 -0.00 -0.00 0.06 -0.01 -0.03 -0.06 -0.04 0.06 35 1 -0.01 0.00 0.00 -0.06 0.01 0.02 0.09 0.04 -0.21 36 1 0.07 -0.00 0.01 0.82 -0.05 0.23 0.69 -0.03 -0.12 37 1 -0.01 -0.01 -0.01 -0.09 -0.11 -0.21 -0.15 0.16 0.18 38 1 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.05 -0.00 39 1 -0.00 -0.00 0.01 -0.02 -0.00 0.09 -0.00 0.01 -0.15 40 1 -0.00 0.00 0.00 -0.02 0.06 0.06 0.03 -0.10 -0.10 41 1 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.00 -0.07 0.02 42 1 0.02 0.00 0.00 0.04 -0.02 -0.15 -0.27 -0.03 -0.06 43 1 0.00 -0.01 -0.01 0.11 0.02 -0.07 0.03 0.08 0.07 64 65 66 A A A Frequencies -- 936.7180 952.2274 977.8367 Red. masses -- 3.3865 3.8919 6.9034 Frc consts -- 1.7507 2.0792 3.8891 IR Inten -- 848.1569 170.5305 11.4157 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.02 0.01 -0.09 0.00 -0.00 -0.00 2 9 -0.04 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.11 -0.00 -0.02 -0.07 -0.01 0.00 0.01 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.01 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.08 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.05 -0.17 -0.18 8 7 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.01 -0.10 0.05 0.01 0.13 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.12 -0.31 12 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.14 -0.05 -0.00 -0.02 0.06 14 6 -0.04 0.07 -0.10 -0.01 0.03 0.01 -0.01 -0.00 -0.00 15 6 0.09 -0.08 0.08 0.07 -0.05 0.04 -0.00 -0.00 0.00 16 6 0.05 -0.00 0.07 0.05 -0.08 0.07 -0.00 0.00 -0.00 17 6 0.02 0.02 0.03 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.07 -0.05 0.10 -0.04 0.00 -0.00 0.00 19 6 0.00 0.04 -0.01 0.00 0.05 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.11 -0.16 -0.07 -0.16 0.28 -0.00 0.00 0.00 24 6 -0.02 0.03 0.07 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 0.00 -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 -0.07 -0.06 0.02 -0.06 -0.04 0.03 -0.44 -0.28 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 0.06 -0.04 0.09 -0.06 -0.00 -0.01 0.00 36 1 0.05 0.01 0.05 0.05 0.00 0.03 -0.07 -0.00 -0.06 37 1 0.07 -0.00 -0.32 -0.15 0.04 0.58 0.01 0.00 -0.00 38 1 0.01 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.06 -0.08 -0.03 0.04 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.04 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.01 0.01 -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 -- 983.0877 1002.4560 1007.5666 Red. masses -- 1.3406 1.3362 3.0413 Frc consts -- 0.7634 0.7911 1.8191 IR Inten -- 2.7134 0.3755 298.1527 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.12 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 0.16 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.01 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.02 -0.17 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.06 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.27 0.01 -0.05 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 -0.14 -0.04 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.06 0.17 0.05 0.00 0.01 -0.01 -0.01 0.01 40 1 0.06 0.01 0.02 -0.62 -0.05 -0.16 0.01 0.02 0.01 41 1 -0.06 -0.01 -0.02 0.72 0.06 0.17 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.33 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.24 -0.27 70 71 72 A A A Frequencies -- 1031.5298 1035.9082 1043.9855 Red. masses -- 3.8757 2.9444 3.0894 Frc consts -- 2.4297 1.8616 1.9839 IR Inten -- 1413.4470 38.6759 67.6477 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 0.01 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 0.09 -0.31 -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 0.06 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 0.03 0.03 -0.03 -0.03 16 6 -0.07 0.26 -0.07 -0.01 0.06 -0.01 -0.02 0.05 -0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.21 0.05 0.01 -0.04 0.01 0.03 -0.05 0.01 19 6 -0.02 0.10 -0.03 -0.00 0.02 -0.01 -0.00 0.03 -0.01 20 6 -0.06 -0.12 -0.05 -0.01 -0.03 -0.01 -0.03 -0.02 -0.01 21 6 -0.03 0.04 0.04 -0.00 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.00 0.03 0.01 -0.01 0.03 0.02 24 6 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.06 0.01 -0.01 0.19 -0.05 0.00 0.00 0.00 27 6 0.00 0.05 -0.02 -0.01 -0.18 0.09 -0.00 -0.01 0.00 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.06 0.01 -0.01 0.19 -0.05 -0.00 0.01 0.00 30 6 0.00 0.05 -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 -0.04 0.06 -0.07 0.03 0.06 -0.12 35 1 -0.10 -0.55 -0.04 -0.02 -0.12 -0.02 -0.08 -0.14 0.06 36 1 0.10 0.02 0.21 0.02 0.01 0.05 -0.18 -0.01 -0.67 37 1 -0.05 -0.04 0.11 -0.02 0.06 0.06 -0.00 0.09 0.09 38 1 -0.03 -0.08 0.13 0.06 0.25 -0.36 -0.01 0.00 0.01 39 1 -0.01 0.12 0.03 0.07 -0.42 -0.10 0.00 -0.02 -0.01 40 1 -0.02 -0.08 0.08 0.07 0.26 -0.34 0.00 0.01 -0.00 41 1 -0.01 0.13 0.04 0.05 -0.44 -0.12 0.00 -0.02 -0.01 42 1 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.21 0.02 0.12 43 1 -0.06 -0.02 0.04 -0.01 0.01 0.04 0.06 -0.16 -0.26 73 74 75 A A A Frequencies -- 1053.3422 1100.5088 1149.7151 Red. masses -- 4.3410 2.1879 1.3461 Frc consts -- 2.8378 1.5612 1.0484 IR Inten -- 55.5083 35.3640 15.4643 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 -0.07 -0.00 0.00 0.01 15 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.01 -0.00 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.04 0.02 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 -0.00 -0.00 0.00 -0.02 0.07 0.05 -0.01 0.03 0.05 30 6 0.00 0.00 -0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.48 -0.15 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.49 -0.29 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.02 0.00 -0.03 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.00 -0.01 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.00 -0.01 -0.08 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 0.01 0.00 -0.15 0.59 0.55 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.09 -0.09 0.32 -0.07 0.02 0.34 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.10 -0.27 -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 -- 1177.4199 1180.0959 1186.1188 Red. masses -- 1.7194 1.8857 2.0263 Frc consts -- 1.4044 1.5472 1.6796 IR Inten -- 112.2851 30.6451 227.7291 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 -0.02 -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 -0.03 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 -0.02 0.04 0.01 0.17 -0.08 0.00 -0.01 -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 -0.04 0.00 -0.02 -0.01 0.00 -0.00 -0.03 -0.01 -0.04 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 0.00 0.04 19 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 20 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 -0.15 -0.10 -0.14 21 6 -0.02 0.06 0.03 -0.00 0.01 0.00 -0.00 -0.01 0.00 22 6 0.00 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.02 -0.01 0.05 -0.05 0.65 0.12 0.01 -0.05 -0.02 33 1 0.06 -0.26 -0.30 -0.12 0.20 0.62 -0.01 0.06 0.04 34 1 0.19 -0.00 0.29 0.04 -0.00 0.06 0.36 0.02 0.51 35 1 0.05 0.14 0.04 0.02 0.05 0.02 0.23 0.52 0.24 36 1 -0.02 0.04 0.25 -0.00 0.00 0.04 0.06 0.01 -0.24 37 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 40 1 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.39 0.07 0.47 -0.11 0.02 0.16 0.08 -0.02 -0.14 43 1 0.26 -0.09 -0.29 0.01 0.01 0.04 -0.09 -0.00 0.07 79 80 81 A A A Frequencies -- 1209.6669 1216.5653 1240.4398 Red. masses -- 1.2227 1.5137 3.2879 Frc consts -- 1.0541 1.3199 2.9807 IR Inten -- 6.7335 4.8570 91.5030 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 -0.01 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.06 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 -0.00 0.00 -0.00 -0.05 0.02 -0.06 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.09 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.09 28 6 0.02 -0.03 -0.09 -0.00 0.00 0.01 -0.08 0.11 0.30 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.03 0.02 -0.15 -0.07 33 1 -0.00 0.00 0.00 -0.02 0.06 0.07 -0.03 0.09 0.14 34 1 0.02 0.00 0.02 0.40 0.01 0.58 -0.02 -0.00 -0.02 35 1 0.00 0.00 -0.00 -0.28 -0.51 -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 0.04 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 -0.04 -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 -0.01 -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 0.11 -0.02 -0.07 0.05 0.01 -0.01 43 1 -0.01 0.00 0.01 -0.05 0.01 0.05 -0.07 -0.01 0.05 82 83 84 A A A Frequencies -- 1244.4493 1252.5839 1253.1252 Red. masses -- 1.6038 2.5449 2.3077 Frc consts -- 1.4633 2.3526 2.1351 IR Inten -- 14.4179 5.3693 252.6469 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 2 9 -0.01 -0.01 -0.01 0.05 0.05 0.05 -0.04 -0.04 -0.04 3 9 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.02 0.02 0.02 4 8 0.01 -0.03 -0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.02 0.08 -0.01 0.01 -0.09 -0.00 -0.01 0.06 -0.01 6 7 -0.01 -0.08 0.06 -0.00 -0.01 0.00 0.00 0.06 -0.03 7 7 0.02 -0.01 -0.08 0.00 0.00 -0.01 -0.01 -0.02 0.06 8 7 -0.01 0.05 0.06 -0.00 -0.00 0.01 0.02 0.02 -0.07 9 7 0.00 -0.01 -0.00 0.01 -0.02 -0.02 0.00 -0.02 -0.01 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 11 6 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.00 12 6 0.00 0.02 -0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 13 6 0.01 -0.04 -0.03 -0.00 0.00 -0.01 -0.01 -0.01 0.03 14 6 -0.00 0.08 0.03 -0.01 0.01 0.01 0.01 0.06 0.03 15 6 -0.02 0.01 -0.02 0.06 -0.04 0.06 -0.06 0.03 -0.06 16 6 0.00 0.01 0.01 -0.03 -0.03 -0.03 0.02 0.02 0.02 17 6 0.02 0.03 0.03 -0.09 -0.11 -0.11 0.07 0.09 0.08 18 6 0.01 0.01 0.01 -0.04 -0.03 -0.05 0.04 0.02 0.04 19 6 0.01 -0.02 0.01 -0.02 0.08 -0.02 0.02 -0.06 0.02 20 6 -0.02 -0.03 -0.02 0.08 0.03 0.08 -0.07 -0.04 -0.07 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 -0.00 -0.04 0.00 22 6 0.00 0.03 -0.00 0.01 0.09 -0.04 0.01 0.05 -0.02 23 6 0.00 -0.01 -0.01 0.02 -0.07 -0.08 0.02 -0.06 -0.06 24 6 0.00 0.00 -0.01 0.01 -0.02 -0.05 0.01 -0.00 -0.04 25 6 -0.00 0.01 0.01 -0.04 0.06 0.13 -0.03 0.05 0.10 26 6 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 27 6 -0.00 0.01 0.01 0.00 0.02 -0.03 0.00 0.01 -0.02 28 6 -0.02 0.02 0.05 -0.01 0.01 0.05 -0.01 0.02 0.05 29 6 -0.00 -0.00 0.01 0.01 -0.04 -0.01 0.00 -0.03 -0.01 30 6 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 32 1 -0.08 0.59 0.27 -0.01 0.04 0.02 0.04 -0.33 -0.13 33 1 0.11 -0.33 -0.54 0.01 -0.02 -0.04 -0.05 0.13 0.28 34 1 0.01 0.01 0.01 0.06 -0.04 0.08 -0.01 0.03 -0.01 35 1 -0.07 -0.19 -0.05 0.10 0.38 0.10 -0.10 -0.34 -0.08 36 1 -0.00 -0.03 -0.02 -0.10 -0.09 0.37 -0.02 -0.05 0.12 37 1 -0.02 0.05 0.07 -0.12 0.33 0.46 -0.10 0.28 0.40 38 1 0.03 -0.00 -0.12 0.04 0.03 -0.22 0.03 0.02 -0.20 39 1 -0.00 0.00 0.01 0.02 -0.02 -0.06 0.01 -0.00 -0.03 40 1 0.01 0.01 -0.06 0.07 -0.00 -0.26 0.05 0.00 -0.21 41 1 0.03 -0.10 -0.09 0.05 -0.19 -0.14 0.05 -0.18 -0.14 42 1 -0.07 -0.02 -0.06 0.05 -0.01 -0.03 -0.21 0.03 0.17 43 1 0.09 0.03 -0.04 -0.00 0.01 -0.01 0.15 -0.01 -0.11 85 86 87 A A A Frequencies -- 1278.0594 1291.4322 1306.6843 Red. masses -- 3.5208 3.3400 1.6332 Frc consts -- 3.3884 3.2820 1.6430 IR Inten -- 166.7687 235.2828 68.8276 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 0.11 -0.01 0.07 -0.55 -0.04 -0.11 0.72 0.05 6 7 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.01 -0.03 0.03 -0.00 -0.02 0.01 8 7 0.03 0.07 -0.08 0.02 0.06 -0.06 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.06 -0.02 0.11 0.07 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.03 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.02 -0.02 0.03 14 6 -0.03 0.19 0.03 0.05 0.24 0.11 -0.12 0.01 -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 -0.03 -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 -0.01 -0.02 -0.01 -0.03 19 6 0.00 0.03 0.00 0.01 0.05 0.01 0.01 0.01 0.01 20 6 0.02 -0.03 0.03 0.03 -0.05 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.01 0.04 -0.00 -0.12 0.00 0.04 0.04 22 6 -0.01 0.23 0.02 0.02 -0.14 -0.07 -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 -0.09 -0.02 -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 0.02 0.01 -0.01 0.00 -0.06 -0.01 -0.06 35 1 -0.02 0.02 -0.00 -0.05 -0.11 -0.07 0.00 0.09 0.02 36 1 -0.07 -0.16 0.18 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 0.10 38 1 -0.06 -0.07 0.33 0.05 0.05 -0.24 -0.00 -0.00 0.01 39 1 -0.01 0.00 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 -0.04 -0.01 -0.04 0.19 0.12 0.01 -0.05 -0.03 42 1 -0.32 0.02 0.17 -0.24 0.00 0.15 -0.08 0.01 -0.00 43 1 0.28 0.05 -0.14 0.21 0.07 -0.10 0.17 0.04 -0.04 88 89 90 A A A Frequencies -- 1326.2429 1332.9591 1339.8519 Red. masses -- 1.6516 2.7350 1.9870 Frc consts -- 1.7116 2.8632 2.1017 IR Inten -- 63.0264 4.0488 115.1015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.04 -0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 5 1 -0.07 0.50 0.02 0.00 -0.01 -0.01 -0.02 0.15 0.01 6 7 -0.00 -0.02 0.00 0.00 0.17 -0.03 0.00 0.04 -0.01 7 7 -0.00 0.00 0.02 0.03 -0.02 -0.15 0.01 -0.00 -0.04 8 7 0.00 0.01 0.01 0.02 -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 0.01 14 6 -0.10 -0.03 0.04 0.01 -0.02 0.01 -0.04 -0.02 0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 21 6 0.02 -0.02 -0.06 -0.00 -0.01 0.01 0.02 0.00 -0.07 22 6 0.02 0.04 -0.09 -0.00 0.03 0.01 0.03 -0.03 -0.12 23 6 -0.01 0.04 0.03 -0.00 0.02 0.01 -0.00 0.00 0.00 24 6 -0.01 -0.06 0.04 0.00 -0.03 0.00 -0.01 0.02 0.04 25 6 0.00 -0.10 0.02 -0.00 -0.03 0.03 0.02 0.01 -0.07 26 6 0.00 0.01 -0.01 -0.00 0.00 0.02 0.02 0.02 -0.07 27 6 -0.01 0.02 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 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 -0.01 0.03 0.01 30 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 32 1 0.02 -0.08 -0.08 -0.12 0.43 0.49 -0.03 0.10 0.11 33 1 -0.00 -0.00 -0.01 -0.05 0.10 0.21 -0.02 0.03 0.07 34 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 35 1 0.03 0.07 0.04 0.01 -0.00 0.00 0.01 0.03 0.03 36 1 -0.14 -0.09 0.52 -0.02 -0.02 0.10 -0.09 -0.05 0.31 37 1 0.01 0.00 -0.03 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 38 1 0.07 0.06 -0.32 0.05 0.04 -0.23 -0.11 -0.07 0.48 39 1 0.05 -0.16 -0.13 0.04 -0.14 -0.12 -0.11 0.37 0.30 40 1 -0.07 -0.03 0.28 -0.04 -0.04 0.17 0.08 0.10 -0.37 41 1 -0.07 0.26 0.18 -0.04 0.14 0.11 0.07 -0.23 -0.20 42 1 0.01 -0.00 -0.03 -0.02 0.02 -0.00 0.07 -0.01 -0.03 43 1 0.12 -0.02 -0.11 -0.29 0.03 0.32 0.06 0.01 -0.04 91 92 93 A A A Frequencies -- 1361.6222 1371.3443 1383.7139 Red. masses -- 3.0393 2.0452 5.9273 Frc consts -- 3.3200 2.2661 6.6865 IR Inten -- 605.9738 10.0544 217.4672 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.01 -0.10 0.01 0.01 -0.04 0.01 0.05 -0.32 -0.02 6 7 0.01 0.03 -0.04 0.01 0.03 -0.06 -0.01 -0.02 0.05 7 7 0.01 0.02 -0.04 0.01 0.03 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.05 0.07 0.02 0.05 -0.09 9 7 -0.04 -0.03 0.16 0.02 -0.01 -0.08 -0.01 -0.06 0.03 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.03 0.02 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.06 0.01 -0.01 -0.03 13 6 -0.09 0.01 0.04 -0.10 0.01 0.04 -0.07 -0.01 0.07 14 6 0.01 -0.00 0.00 0.01 0.01 -0.07 0.06 0.03 -0.03 15 6 -0.01 0.01 -0.00 -0.00 0.02 0.00 -0.01 -0.21 0.01 16 6 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.07 -0.07 0.09 17 6 0.00 0.01 -0.00 0.02 -0.04 0.02 -0.09 0.26 -0.11 18 6 -0.01 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.17 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.08 -0.05 0.10 20 6 0.00 0.00 0.01 0.00 -0.05 0.01 -0.03 0.27 -0.06 21 6 0.01 0.01 -0.03 -0.01 -0.01 0.04 -0.02 -0.02 0.05 22 6 0.03 -0.06 -0.10 -0.02 0.04 0.06 0.01 0.02 -0.03 23 6 0.01 -0.08 -0.03 -0.01 0.02 0.02 0.00 -0.07 0.00 24 6 0.00 0.16 -0.02 0.00 -0.04 -0.01 0.00 0.16 -0.04 25 6 0.01 0.10 -0.08 -0.01 -0.08 0.05 0.00 -0.15 0.05 26 6 -0.01 -0.05 0.05 0.00 0.03 -0.03 0.02 0.02 -0.09 27 6 0.00 -0.07 0.02 -0.01 0.05 0.01 -0.03 0.10 0.07 28 6 -0.00 0.19 -0.05 0.00 -0.09 0.03 -0.00 -0.11 0.05 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.03 0.04 -0.12 30 6 0.02 -0.10 -0.04 -0.01 0.05 0.02 -0.02 0.06 0.05 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.02 0.08 0.07 -0.02 0.08 0.06 0.00 0.01 -0.00 33 1 -0.01 0.00 0.06 -0.01 -0.01 0.08 0.03 -0.05 -0.11 34 1 -0.00 -0.01 0.00 -0.02 0.02 -0.02 0.17 -0.09 0.20 35 1 -0.01 0.02 0.02 0.00 0.01 -0.01 0.04 -0.02 0.05 36 1 0.01 0.01 -0.02 0.01 0.01 -0.07 0.08 0.00 -0.21 37 1 -0.05 0.07 0.19 0.02 -0.04 -0.08 -0.01 -0.03 0.07 38 1 0.01 -0.05 -0.03 0.01 0.03 -0.06 0.02 0.02 -0.10 39 1 0.04 -0.23 -0.09 -0.00 0.04 -0.01 0.04 -0.12 -0.11 40 1 -0.08 -0.09 0.34 0.02 0.03 -0.08 -0.05 -0.02 0.19 41 1 -0.03 0.06 0.09 -0.00 0.02 -0.01 -0.03 0.09 0.07 42 1 0.36 -0.08 -0.08 0.38 -0.09 -0.06 0.35 -0.07 -0.21 43 1 0.49 0.05 -0.40 0.65 0.06 -0.53 0.10 0.14 0.06 94 95 96 A A A Frequencies -- 1388.6986 1389.8640 1424.3993 Red. masses -- 3.6116 3.7905 3.8584 Frc consts -- 4.1036 4.3141 4.6123 IR Inten -- 145.0339 669.8827 71.0964 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.01 -0.03 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 4 8 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 5 1 -0.02 0.09 -0.00 -0.01 0.05 0.02 0.01 -0.13 0.01 6 7 0.03 0.04 -0.13 0.01 0.01 -0.06 -0.00 -0.00 0.01 7 7 0.01 0.05 -0.07 0.01 0.03 -0.04 0.00 -0.01 -0.01 8 7 -0.04 -0.09 0.20 -0.03 -0.06 0.11 -0.00 -0.01 0.01 9 7 0.01 0.03 -0.04 -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 0.04 0.00 0.01 -0.02 13 6 0.07 0.00 -0.11 0.10 0.01 -0.11 -0.00 -0.01 -0.01 14 6 -0.03 0.08 0.01 -0.00 0.00 0.02 0.06 0.03 0.03 15 6 0.01 -0.11 0.02 0.02 0.11 0.01 -0.17 -0.05 -0.18 16 6 0.04 -0.04 0.06 -0.03 -0.01 -0.04 0.11 0.12 0.12 17 6 -0.07 0.12 -0.08 0.02 -0.08 0.02 0.10 -0.05 0.10 18 6 -0.01 -0.09 -0.02 -0.01 0.05 -0.01 -0.15 -0.17 -0.16 19 6 0.06 -0.01 0.06 -0.00 0.00 -0.01 0.09 0.13 0.09 20 6 -0.02 0.13 -0.04 0.02 -0.07 0.03 0.05 -0.08 0.06 21 6 0.01 -0.00 -0.02 -0.02 -0.00 0.03 0.00 -0.00 -0.01 22 6 -0.01 -0.00 0.04 0.01 -0.01 -0.05 -0.01 -0.00 0.02 23 6 -0.00 0.04 0.00 0.01 -0.10 -0.01 0.00 -0.01 -0.00 24 6 -0.00 -0.09 0.02 0.00 0.23 -0.04 -0.00 0.01 0.00 25 6 -0.00 0.05 -0.01 0.00 -0.13 0.03 0.00 -0.00 -0.00 26 6 -0.01 -0.00 0.04 0.02 0.01 -0.10 0.00 -0.00 -0.00 27 6 0.01 -0.04 -0.04 -0.03 0.10 0.10 -0.00 0.00 0.00 28 6 0.00 0.03 -0.02 -0.00 -0.08 0.04 -0.00 -0.00 0.00 29 6 -0.01 -0.01 0.05 0.03 0.03 -0.13 0.00 0.00 -0.01 30 6 0.01 -0.02 -0.02 -0.02 0.05 0.05 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.00 33 1 -0.04 0.04 0.20 -0.02 0.04 0.09 -0.00 0.03 0.02 34 1 0.05 -0.05 0.05 -0.06 -0.01 -0.08 -0.27 0.17 -0.36 35 1 0.01 -0.04 0.00 -0.05 -0.02 -0.02 0.10 0.64 0.20 36 1 0.03 0.00 -0.07 0.05 0.02 -0.16 0.01 0.00 -0.04 37 1 0.01 0.01 -0.05 -0.03 -0.01 0.14 -0.00 0.00 0.01 38 1 -0.00 0.00 0.02 0.01 -0.00 -0.06 -0.00 -0.00 0.00 39 1 -0.02 0.07 0.05 0.05 -0.17 -0.12 0.00 -0.01 -0.00 40 1 0.03 0.02 -0.11 -0.07 -0.04 0.28 -0.00 -0.00 0.01 41 1 0.01 -0.04 -0.03 -0.03 0.08 0.08 0.00 -0.00 -0.00 42 1 -0.58 0.08 0.45 -0.55 0.11 0.34 -0.03 -0.02 0.13 43 1 0.11 -0.18 -0.32 -0.27 -0.18 0.03 0.02 0.08 0.05 97 98 99 A A A Frequencies -- 1433.0487 1456.7363 1463.4225 Red. masses -- 4.1712 2.9475 3.3490 Frc consts -- 5.0470 3.6852 4.2257 IR Inten -- 21.3147 294.1418 182.1443 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 0.01 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -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 0.17 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.00 0.16 -0.03 0.02 -0.04 -0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.05 -0.19 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 -0.00 0.03 0.00 0.00 -0.00 -0.00 13 6 0.02 -0.04 0.00 -0.00 0.04 0.08 -0.00 0.00 0.01 14 6 0.01 -0.01 0.02 0.00 -0.04 -0.02 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.02 0.02 0.14 0.01 0.00 -0.00 0.00 16 6 0.00 0.01 0.00 0.07 -0.04 0.09 0.01 0.00 0.01 17 6 0.01 -0.01 0.02 -0.10 -0.10 -0.12 -0.01 -0.01 -0.02 18 6 -0.01 -0.01 -0.01 -0.05 0.04 -0.05 0.00 0.01 0.00 19 6 -0.00 0.01 -0.01 0.16 -0.02 0.17 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 -0.11 -0.03 -0.11 -0.01 0.00 -0.02 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.01 24 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.12 -0.06 29 6 0.00 0.00 -0.00 -0.00 0.01 0.02 0.05 -0.10 -0.15 30 6 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.20 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.33 0.03 -0.01 0.05 0.02 -0.00 -0.00 0.00 33 1 0.06 -0.46 -0.24 0.01 0.00 -0.05 -0.00 0.00 0.01 34 1 -0.00 0.02 -0.01 -0.30 -0.04 -0.39 -0.03 0.00 -0.04 35 1 0.01 0.05 0.02 -0.17 -0.22 -0.15 -0.01 -0.04 -0.02 36 1 -0.01 -0.01 0.03 -0.03 -0.00 0.11 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.08 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.19 0.39 39 1 -0.00 -0.00 0.00 -0.01 0.05 0.02 0.08 -0.41 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.21 0.28 41 1 -0.00 0.00 0.00 -0.01 0.04 0.02 0.08 -0.44 -0.18 42 1 0.07 0.01 -0.46 -0.13 0.13 -0.42 -0.00 0.01 -0.07 43 1 -0.27 -0.08 0.19 -0.08 -0.41 -0.26 0.01 -0.05 -0.05 100 101 102 A A A Frequencies -- 1471.2688 1493.9850 1501.5821 Red. masses -- 1.4519 4.4949 3.3640 Frc consts -- 1.8517 5.9110 4.4690 IR Inten -- 50.4552 281.7543 38.3285 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 0.02 -0.06 7 7 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.06 0.04 -0.00 0.02 0.01 -0.05 0.24 0.18 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.11 0.10 12 6 0.00 -0.04 0.00 0.00 -0.01 -0.00 0.02 -0.19 -0.06 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.05 -0.01 14 6 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.02 -0.01 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.04 -0.04 -0.05 0.00 0.02 0.01 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.01 0.05 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.05 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.00 24 6 -0.00 0.00 0.00 -0.09 0.06 0.36 0.01 0.01 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.03 0.03 -0.12 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.01 0.06 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.02 -0.09 -0.04 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 -0.01 0.03 -0.33 -0.09 33 1 -0.01 -0.02 0.04 -0.01 0.00 0.02 -0.07 0.00 0.31 34 1 -0.10 -0.01 -0.13 0.03 -0.01 0.04 -0.00 -0.00 0.00 35 1 -0.06 -0.10 -0.06 0.02 0.02 0.01 0.00 0.01 0.00 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.06 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.23 0.40 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.09 -0.04 0.35 0.01 0.01 -0.04 39 1 -0.00 0.00 0.00 -0.08 0.20 0.26 0.00 -0.01 -0.02 40 1 -0.00 -0.00 0.00 -0.09 -0.01 0.35 0.01 0.01 -0.03 41 1 -0.00 0.00 0.00 -0.06 0.20 0.19 0.00 -0.00 -0.01 42 1 0.38 -0.21 0.46 0.02 -0.00 -0.06 0.07 0.03 -0.70 43 1 0.10 0.59 0.39 0.00 -0.01 -0.01 -0.15 -0.25 -0.05 103 104 105 A A A Frequencies -- 1562.3233 1577.7809 1581.5187 Red. masses -- 3.4286 6.0423 6.5442 Frc consts -- 4.9307 8.8623 9.6439 IR Inten -- 49.4866 263.9716 1267.5232 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 -0.02 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 0.00 0.01 6 7 0.00 -0.00 -0.01 -0.02 0.03 0.08 0.03 -0.05 -0.12 7 7 0.00 -0.01 -0.01 -0.01 0.06 0.05 0.02 -0.08 -0.06 8 7 -0.00 0.01 0.00 -0.01 0.01 0.05 0.02 -0.02 -0.09 9 7 -0.01 0.01 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 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.02 0.01 0.02 -0.11 -0.09 -0.03 0.16 0.12 12 6 -0.00 -0.00 0.01 0.03 -0.04 -0.13 -0.05 0.07 0.19 13 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 14 6 0.02 0.00 -0.03 -0.03 -0.02 0.02 0.01 -0.04 -0.05 15 6 -0.02 -0.04 -0.02 0.08 0.22 0.08 0.08 0.26 0.08 16 6 0.01 0.02 0.01 -0.05 -0.12 -0.05 -0.07 -0.12 -0.08 17 6 0.01 -0.05 0.01 -0.01 0.24 -0.02 0.01 0.23 0.00 18 6 0.00 0.04 0.00 -0.04 -0.20 -0.04 -0.06 -0.22 -0.07 19 6 0.01 -0.01 0.01 0.01 0.07 0.01 0.04 0.07 0.04 20 6 -0.00 0.03 -0.01 0.00 -0.17 0.03 -0.01 -0.18 0.01 21 6 -0.05 -0.05 0.14 0.06 0.07 -0.20 -0.07 -0.06 0.18 22 6 0.04 0.05 -0.14 -0.06 -0.06 0.20 0.06 0.06 -0.19 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 0.04 0.01 -0.17 -0.02 -0.08 0.08 25 6 -0.05 0.08 0.17 -0.03 0.07 0.11 0.01 -0.04 -0.03 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.00 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.01 -0.04 -0.04 -0.01 -0.00 0.02 28 6 -0.04 0.05 0.14 -0.02 -0.02 0.10 0.01 0.04 -0.05 29 6 0.03 0.05 -0.13 0.02 0.05 -0.10 -0.01 -0.03 0.06 30 6 0.02 -0.11 -0.03 0.01 -0.08 -0.01 -0.01 0.04 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.04 -0.01 -0.03 0.26 0.08 0.04 -0.37 -0.11 33 1 0.00 -0.02 -0.01 -0.04 0.16 0.17 0.06 -0.24 -0.26 34 1 -0.02 0.03 -0.03 0.07 -0.14 0.12 0.08 -0.15 0.14 35 1 -0.02 -0.03 -0.03 0.08 0.17 0.14 0.07 0.21 0.16 36 1 0.07 -0.02 -0.20 -0.10 0.03 0.30 0.07 -0.02 -0.21 37 1 0.03 -0.05 -0.12 0.03 -0.08 -0.14 -0.01 0.03 0.03 38 1 -0.10 -0.03 0.45 -0.04 -0.01 0.17 0.00 -0.00 -0.01 39 1 -0.09 0.28 0.28 -0.04 0.15 0.11 0.01 -0.06 -0.02 40 1 -0.10 -0.03 0.41 -0.06 -0.01 0.24 0.03 -0.01 -0.11 41 1 -0.09 0.25 0.28 -0.05 0.14 0.17 0.03 -0.07 -0.08 42 1 -0.02 0.01 -0.01 0.05 -0.01 -0.01 0.05 -0.02 0.05 43 1 -0.02 -0.01 0.01 0.04 0.02 -0.04 -0.06 0.06 0.12 106 107 108 A A A Frequencies -- 1584.3200 1628.6180 1644.1455 Red. masses -- 5.2231 7.0525 7.8492 Frc consts -- 7.7243 11.0213 12.5014 IR Inten -- 112.9852 1.1065 135.9450 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.06 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.10 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.05 0.02 -0.00 0.04 -0.00 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.20 0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.25 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 0.06 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.06 -0.01 0.01 0.01 0.01 -0.13 0.06 -0.14 16 6 0.03 0.02 0.03 -0.01 -0.00 -0.01 0.28 -0.08 0.33 17 6 -0.02 -0.03 -0.02 0.01 -0.00 0.01 -0.21 0.16 -0.26 18 6 0.02 0.04 0.02 -0.01 -0.01 -0.01 0.14 0.04 0.14 19 6 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.22 0.04 -0.25 20 6 0.01 0.02 0.00 -0.01 0.00 -0.01 0.13 -0.21 0.17 21 6 0.07 0.07 -0.22 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.06 -0.07 0.21 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.03 0.06 -0.11 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.02 0.05 0.05 0.01 0.36 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.01 -0.00 -0.03 -0.04 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.04 0.06 0.01 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.04 -0.07 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.05 -0.01 0.03 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.05 -0.46 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.31 -0.36 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.02 0.02 -0.03 0.01 -0.00 0.02 -0.33 -0.06 -0.42 35 1 -0.00 -0.05 -0.03 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.09 0.02 0.28 0.03 -0.01 -0.08 0.02 0.01 -0.11 37 1 0.02 -0.05 -0.07 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.04 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.07 0.03 0.10 -0.17 -0.34 0.00 -0.01 -0.01 40 1 -0.03 0.00 0.14 -0.06 0.11 0.23 -0.00 0.00 0.00 41 1 -0.03 0.08 0.10 -0.07 0.07 0.25 -0.00 0.00 0.01 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.00 0.06 0.08 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1680.7734 2362.7700 3125.6213 Red. masses -- 6.0995 12.6799 1.0648 Frc consts -- 10.1522 41.7069 6.1289 IR Inten -- 29.5051 232.2775 9.3319 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.07 -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 -- 3161.3485 3217.9968 3234.6804 Red. masses -- 1.0883 1.1033 1.0890 Frc consts -- 6.4086 6.7315 6.7131 IR Inten -- 329.8974 1.3136 5.0782 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 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -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 0.75 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 0.14 0.02 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.06 0.07 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 -- 3237.9925 3246.1056 3246.3758 Red. masses -- 1.0898 1.0900 1.0905 Frc consts -- 6.7321 6.7670 6.7714 IR Inten -- 1.0466 28.3605 0.6160 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.00 -0.07 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.07 -0.01 -0.00 -0.05 -0.01 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 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 0.00 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 -0.59 -0.01 0.02 0.80 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 0.80 0.09 0.00 0.58 0.07 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 0.02 -0.12 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 39 1 0.01 0.07 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 40 1 -0.10 0.82 0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.07 -0.33 0.39 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 0.02 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3248.3053 3251.7437 3283.9693 Red. masses -- 1.0964 1.0960 1.0975 Frc consts -- 6.8160 6.8278 6.9737 IR Inten -- 10.0824 4.1055 6.1027 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.19 -0.42 0.88 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.05 34 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.08 0.60 0.09 -0.01 0.11 0.01 -0.00 0.00 0.00 39 1 0.10 0.49 -0.58 0.02 0.09 -0.11 0.00 0.00 -0.00 40 1 -0.01 0.08 0.01 0.06 -0.50 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.10 -0.12 -0.11 -0.54 0.63 -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 -- 3291.2626 3306.3935 3822.5108 Red. masses -- 1.0944 1.1005 1.0663 Frc consts -- 6.9845 7.0884 9.1797 IR Inten -- 44.3013 2.1100 62.7842 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 0.07 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 -0.03 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.13 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5730.36220******************** X -0.20758 -0.67967 0.70353 Y 0.01559 0.71680 0.69710 Z 0.97809 -0.15568 0.13820 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): 0.31494 0.05836 0.05519 Zero-point vibrational energy 802101.8 (Joules/Mol) 191.70692 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.01 23.73 41.52 45.00 63.43 (Kelvin) 64.39 85.05 91.01 123.64 150.31 183.41 199.92 221.52 236.90 250.84 273.27 318.01 344.45 395.53 410.30 423.00 448.73 495.77 519.27 546.56 567.85 576.66 583.02 638.62 648.22 664.09 697.72 722.23 770.29 783.35 804.76 817.44 821.39 837.24 856.81 869.69 913.35 946.14 961.51 965.70 972.79 1003.57 1010.16 1073.62 1077.46 1112.64 1137.51 1167.01 1178.43 1214.24 1222.52 1242.74 1251.74 1255.18 1265.79 1299.71 1306.10 1313.95 1347.73 1370.04 1406.89 1414.44 1442.31 1449.66 1484.14 1490.44 1502.06 1515.52 1583.39 1654.18 1694.04 1697.89 1706.56 1740.44 1750.37 1784.72 1790.48 1802.19 1802.97 1838.84 1858.08 1880.03 1908.17 1917.83 1927.75 1959.07 1973.06 1990.86 1998.03 1999.70 2049.39 2061.84 2095.92 2105.54 2116.83 2149.51 2160.44 2247.83 2270.07 2275.45 2279.48 2343.22 2365.56 2418.26 3399.50 4497.07 4548.48 4629.98 4653.98 4658.75 4670.42 4670.81 4673.59 4678.53 4724.90 4735.39 4757.16 5499.74 Zero-point correction= 0.305504 (Hartree/Particle) Thermal correction to Energy= 0.330528 Thermal correction to Enthalpy= 0.331472 Thermal correction to Gibbs Free Energy= 0.246068 Sum of electronic and zero-point Energies= -1753.242511 Sum of electronic and thermal Energies= -1753.217488 Sum of electronic and thermal Enthalpies= -1753.216544 Sum of electronic and thermal Free Energies= -1753.301948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.409 95.317 179.748 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.632 89.356 98.742 Vibration 1 0.593 1.987 7.927 Vibration 2 0.593 1.986 7.017 Vibration 3 0.593 1.984 5.907 Vibration 4 0.594 1.983 5.747 Vibration 5 0.595 1.980 5.066 Vibration 6 0.595 1.979 5.037 Vibration 7 0.596 1.974 4.487 Vibration 8 0.597 1.972 4.353 Vibration 9 0.601 1.959 3.751 Vibration 10 0.605 1.946 3.369 Vibration 11 0.611 1.926 2.984 Vibration 12 0.615 1.914 2.818 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.496 Vibration 15 0.627 1.874 2.388 Vibration 16 0.633 1.854 2.229 Vibration 17 0.648 1.809 1.951 Vibration 18 0.657 1.780 1.807 Vibration 19 0.677 1.720 1.565 Vibration 20 0.683 1.701 1.502 Vibration 21 0.689 1.685 1.451 Vibration 22 0.700 1.651 1.352 Vibration 23 0.723 1.586 1.191 Vibration 24 0.735 1.553 1.118 Vibration 25 0.750 1.513 1.040 Vibration 26 0.762 1.482 0.982 Vibration 27 0.767 1.468 0.960 Vibration 28 0.770 1.459 0.944 Vibration 29 0.803 1.374 0.815 Vibration 30 0.809 1.360 0.794 Vibration 31 0.819 1.335 0.762 Vibration 32 0.841 1.283 0.697 Vibration 33 0.857 1.246 0.653 Vibration 34 0.890 1.172 0.575 Vibration 35 0.900 1.152 0.556 Vibration 36 0.915 1.119 0.525 Vibration 37 0.924 1.100 0.508 Vibration 38 0.927 1.094 0.503 Vibration 39 0.939 1.070 0.482 Vibration 40 0.953 1.041 0.457 Vibration 41 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.655892-113 -113.183168 -260.613875 Total V=0 0.218268D+28 27.338990 62.950350 Vib (Bot) 0.708674-129 -129.149553 -297.377836 Vib (Bot) 1 0.198571D+02 1.297917 2.988564 Vib (Bot) 2 0.125602D+02 1.098998 2.530536 Vib (Bot) 3 0.717594D+01 0.855879 1.970733 Vib (Bot) 4 0.661993D+01 0.820854 1.890085 Vib (Bot) 5 0.469139D+01 0.671302 1.545730 Vib (Bot) 6 0.462155D+01 0.664788 1.530731 Vib (Bot) 7 0.349375D+01 0.543292 1.250976 Vib (Bot) 8 0.326350D+01 0.513683 1.182799 Vib (Bot) 9 0.239417D+01 0.379155 0.873036 Vib (Bot) 10 0.196274D+01 0.292864 0.674343 Vib (Bot) 11 0.160023D+01 0.204183 0.470148 Vib (Bot) 12 0.146374D+01 0.165465 0.380997 Vib (Bot) 13 0.131545D+01 0.119075 0.274180 Vib (Bot) 14 0.122605D+01 0.088507 0.203794 Vib (Bot) 15 0.115426D+01 0.062304 0.143459 Vib (Bot) 16 0.105378D+01 0.022750 0.052384 Vib (Bot) 17 0.894554D+00 -0.048393 -0.111430 Vib (Bot) 18 0.819260D+00 -0.086578 -0.199354 Vib (Bot) 19 0.701227D+00 -0.154141 -0.354924 Vib (Bot) 20 0.672342D+00 -0.172410 -0.396988 Vib (Bot) 21 0.649033D+00 -0.187733 -0.432272 Vib (Bot) 22 0.605633D+00 -0.217790 -0.501481 Vib (Bot) 23 0.537306D+00 -0.269779 -0.621188 Vib (Bot) 24 0.507543D+00 -0.294527 -0.678174 Vib (Bot) 25 0.475995D+00 -0.322398 -0.742349 Vib (Bot) 26 0.453358D+00 -0.343558 -0.791072 Vib (Bot) 27 0.444438D+00 -0.352189 -0.810945 Vib (Bot) 28 0.438169D+00 -0.358358 -0.825150 Vib (Bot) 29 0.388267D+00 -0.410869 -0.946061 Vib (Bot) 30 0.380463D+00 -0.419688 -0.966367 Vib (Bot) 31 0.368023D+00 -0.434124 -0.999609 Vib (Bot) 32 0.343417D+00 -0.464178 -1.068809 Vib (Bot) 33 0.326838D+00 -0.485667 -1.118289 Vib (Bot) 34 0.297220D+00 -0.526923 -1.213284 Vib (Bot) 35 0.289766D+00 -0.537952 -1.238680 Vib (Bot) 36 0.278048D+00 -0.555880 -1.279962 Vib (Bot) 37 0.271381D+00 -0.566420 -1.304231 Vib (Bot) 38 0.269350D+00 -0.569683 -1.311744 Vib (Bot) 39 0.261362D+00 -0.582757 -1.341847 Vib (Bot) 40 0.251897D+00 -0.598777 -1.378734 Vib (Bot) 41 0.245891D+00 -0.609257 -1.402867 Vib (V=0) 0.235833D+12 11.372604 26.186389 Vib (V=0) 1 0.203634D+02 1.308851 3.013741 Vib (V=0) 2 0.130702D+02 1.116282 2.570334 Vib (V=0) 3 0.769333D+01 0.886115 2.040354 Vib (V=0) 4 0.713879D+01 0.853624 1.965543 Vib (V=0) 5 0.521796D+01 0.717501 1.652107 Vib (V=0) 6 0.514852D+01 0.711683 1.638710 Vib (V=0) 7 0.402935D+01 0.605235 1.393605 Vib (V=0) 8 0.380158D+01 0.579964 1.335416 Vib (V=0) 9 0.294582D+01 0.469207 1.080388 Vib (V=0) 10 0.252543D+01 0.402335 0.926411 Vib (V=0) 11 0.217653D+01 0.337764 0.777730 Vib (V=0) 12 0.204679D+01 0.311072 0.716270 Vib (V=0) 13 0.190727D+01 0.280412 0.645674 Vib (V=0) 14 0.182408D+01 0.261044 0.601076 Vib (V=0) 15 0.175790D+01 0.244995 0.564121 Vib (V=0) 16 0.166638D+01 0.221775 0.510656 Vib (V=0) 17 0.152481D+01 0.183215 0.421867 Vib (V=0) 18 0.145978D+01 0.164289 0.378289 Vib (V=0) 19 0.136123D+01 0.133932 0.308390 Vib (V=0) 20 0.133788D+01 0.126417 0.291087 Vib (V=0) 21 0.131929D+01 0.120342 0.277097 Vib (V=0) 22 0.128536D+01 0.109025 0.251039 Vib (V=0) 23 0.123396D+01 0.091301 0.210229 Vib (V=0) 24 0.121246D+01 0.083668 0.192652 Vib (V=0) 25 0.119034D+01 0.075671 0.174240 Vib (V=0) 26 0.117493D+01 0.070013 0.161211 Vib (V=0) 27 0.116897D+01 0.067805 0.156126 Vib (V=0) 28 0.116482D+01 0.066261 0.152571 Vib (V=0) 29 0.113305D+01 0.054249 0.124913 Vib (V=0) 30 0.112829D+01 0.052422 0.120706 Vib (V=0) 31 0.112084D+01 0.049543 0.114078 Vib (V=0) 32 0.110658D+01 0.043982 0.101271 Vib (V=0) 33 0.109735D+01 0.040344 0.092895 Vib (V=0) 34 0.108167D+01 0.034095 0.078506 Vib (V=0) 35 0.107790D+01 0.032577 0.075012 Vib (V=0) 36 0.107211D+01 0.030240 0.069629 Vib (V=0) 37 0.106890D+01 0.028937 0.066631 Vib (V=0) 38 0.106793D+01 0.028545 0.065726 Vib (V=0) 39 0.106419D+01 0.027019 0.062214 Vib (V=0) 40 0.105987D+01 0.025252 0.058144 Vib (V=0) 41 0.105719D+01 0.024154 0.055616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272511D+08 7.435383 17.120603 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000059 -0.000000095 2 9 -0.000001413 0.000001231 0.000000605 3 9 0.000000426 -0.000000067 0.000000045 4 8 -0.000001031 -0.000000031 -0.000000241 5 1 -0.000001128 0.000000256 -0.000000033 6 7 -0.000001821 -0.000000664 -0.000000898 7 7 -0.000000887 -0.000000686 -0.000000612 8 7 -0.000001004 -0.000000640 -0.000000663 9 7 0.000000510 -0.000000050 0.000000066 10 7 0.000002780 0.000000143 0.000000644 11 6 -0.000001408 -0.000000685 -0.000000769 12 6 -0.000001535 -0.000000620 -0.000000777 13 6 -0.000000530 -0.000000632 -0.000000565 14 6 -0.000000529 -0.000000091 -0.000000219 15 6 -0.000000508 0.000000135 0.000000100 16 6 -0.000000957 0.000000612 0.000000241 17 6 -0.000000954 0.000000895 0.000000477 18 6 -0.000000527 0.000000839 0.000000532 19 6 -0.000000054 0.000000777 0.000000374 20 6 -0.000000098 0.000000121 0.000000144 21 6 -0.000000036 -0.000000126 -0.000000043 22 6 0.000000000 -0.000000044 -0.000000004 23 6 -0.000000099 -0.000000050 -0.000000105 24 6 0.000000455 0.000000013 0.000000026 25 6 0.000000938 0.000000036 0.000000205 26 6 0.000000893 -0.000000001 0.000000198 27 6 0.000001365 0.000000043 0.000000309 28 6 0.000001895 0.000000056 0.000000441 29 6 0.000001945 0.000000107 0.000000446 30 6 0.000001474 0.000000067 0.000000318 31 6 0.000002369 0.000000141 0.000000605 32 1 -0.000001489 -0.000000670 -0.000000780 33 1 -0.000001712 -0.000000687 -0.000000823 34 1 -0.000001365 0.000000615 0.000000163 35 1 -0.000000480 0.000001206 0.000000773 36 1 0.000000381 -0.000000115 -0.000000007 37 1 -0.000000262 -0.000000007 -0.000000079 38 1 0.000000497 -0.000000025 0.000000079 39 1 0.000001334 0.000000038 0.000000287 40 1 0.000002344 0.000000142 0.000000567 41 1 0.000001497 0.000000068 0.000000358 42 1 -0.000000137 -0.000000728 -0.000000550 43 1 -0.000000562 -0.000000863 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002780 RMS 0.000000796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000134 RMS 0.000000019 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 --- 0.00033 0.00300 0.00333 0.00516 0.00656 Eigenvalues --- 0.00835 0.01063 0.01279 0.01538 0.01561 Eigenvalues --- 0.01647 0.01721 0.01747 0.01836 0.01863 Eigenvalues --- 0.02066 0.02147 0.02292 0.02330 0.02359 Eigenvalues --- 0.02445 0.02626 0.02660 0.02730 0.02737 Eigenvalues --- 0.02799 0.02854 0.03120 0.03336 0.03570 Eigenvalues --- 0.03743 0.04241 0.04319 0.04789 0.05154 Eigenvalues --- 0.05663 0.05878 0.06309 0.06568 0.07052 Eigenvalues --- 0.07351 0.08075 0.08275 0.09926 0.10680 Eigenvalues --- 0.10749 0.11112 0.11285 0.11406 0.11691 Eigenvalues --- 0.11844 0.11937 0.11995 0.12178 0.12746 Eigenvalues --- 0.14112 0.15017 0.15453 0.15830 0.16201 Eigenvalues --- 0.17708 0.17853 0.18091 0.18195 0.18994 Eigenvalues --- 0.19345 0.19521 0.19873 0.20636 0.21465 Eigenvalues --- 0.22434 0.23455 0.23826 0.24505 0.25814 Eigenvalues --- 0.26812 0.27613 0.27958 0.28115 0.29885 Eigenvalues --- 0.30713 0.31649 0.31780 0.34641 0.34758 Eigenvalues --- 0.35068 0.35420 0.36045 0.36464 0.36752 Eigenvalues --- 0.36886 0.36963 0.37319 0.37378 0.37391 Eigenvalues --- 0.37742 0.37850 0.37928 0.38329 0.38383 Eigenvalues --- 0.39645 0.40002 0.40238 0.41046 0.43207 Eigenvalues --- 0.43258 0.43398 0.44159 0.44685 0.46483 Eigenvalues --- 0.47343 0.47602 0.48133 0.48885 0.50262 Eigenvalues --- 0.52534 0.52624 0.53160 0.53361 0.53614 Eigenvalues --- 0.56367 0.62308 1.25942 Angle between quadratic step and forces= 85.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 -0.00000 0.00000 -0.00000 -0.00000 3.34938 R2 3.17966 -0.00000 0.00000 -0.00000 -0.00000 3.17966 R3 2.54919 0.00000 0.00000 0.00000 0.00000 2.54919 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.82754 0.00000 0.00000 0.00000 0.00000 1.82754 R6 2.66082 -0.00000 0.00000 -0.00000 -0.00000 2.66082 R7 2.56882 -0.00000 0.00000 -0.00000 -0.00000 2.56882 R8 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R9 2.55577 -0.00000 0.00000 -0.00000 -0.00000 2.55577 R10 2.49616 0.00000 0.00000 0.00000 0.00000 2.49616 R11 2.54519 -0.00000 0.00000 -0.00000 -0.00000 2.54519 R12 2.72483 -0.00000 0.00000 0.00000 0.00000 2.72483 R13 2.53791 -0.00000 0.00000 -0.00000 -0.00000 2.53791 R14 2.52648 -0.00000 0.00000 -0.00000 -0.00000 2.52648 R15 2.19738 -0.00000 0.00000 -0.00000 -0.00000 2.19738 R16 2.04438 -0.00000 0.00000 -0.00000 -0.00000 2.04438 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.93017 -0.00000 0.00000 -0.00000 -0.00000 2.93017 R19 2.05559 -0.00000 0.00000 -0.00000 -0.00000 2.05559 R20 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.95466 -0.00000 0.00000 -0.00000 -0.00000 2.95466 R22 2.79534 -0.00000 0.00000 -0.00000 -0.00000 2.79534 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63853 0.00000 0.00000 0.00000 0.00000 2.63853 R25 2.62164 -0.00000 0.00000 -0.00000 -0.00000 2.62164 R26 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R27 2.63840 0.00000 0.00000 0.00000 0.00000 2.63840 R28 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R29 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R30 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R31 2.60946 -0.00000 0.00000 -0.00000 -0.00000 2.60946 R32 2.05076 -0.00000 0.00000 -0.00000 -0.00000 2.05076 R33 2.65876 0.00000 0.00000 0.00000 0.00000 2.65876 R34 2.04426 -0.00000 0.00000 -0.00000 -0.00000 2.04426 R35 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R36 2.64892 0.00000 0.00000 0.00000 0.00000 2.64892 R37 2.65047 -0.00000 0.00000 0.00000 0.00000 2.65047 R38 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R39 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R40 2.64869 -0.00000 0.00000 -0.00000 -0.00000 2.64869 R41 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R42 2.65038 0.00000 0.00000 0.00000 0.00000 2.65038 R43 2.70210 0.00000 0.00000 0.00000 0.00000 2.70210 R44 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R45 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55398 -0.00000 0.00000 0.00000 0.00000 1.55398 A2 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A3 1.78768 -0.00000 0.00000 -0.00000 -0.00000 1.78768 A4 1.78570 0.00000 0.00000 0.00000 0.00000 1.78570 A5 1.91557 -0.00000 0.00000 -0.00000 -0.00000 1.91557 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25380 0.00000 0.00000 0.00000 0.00000 2.25380 A8 1.95781 -0.00000 0.00000 0.00000 0.00000 1.95781 A9 2.01040 -0.00000 0.00000 -0.00000 -0.00000 2.01040 A10 2.15144 0.00000 0.00000 0.00000 0.00000 2.15144 A11 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A12 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A13 2.21619 -0.00000 0.00000 -0.00000 -0.00000 2.21619 A14 2.14158 -0.00000 0.00000 -0.00000 -0.00000 2.14158 A15 1.95749 0.00000 0.00000 -0.00000 -0.00000 1.95749 A16 1.87879 -0.00000 0.00000 -0.00000 -0.00000 1.87879 A17 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A18 1.92160 -0.00000 0.00000 0.00000 0.00000 1.92160 A19 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A20 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A21 1.83569 -0.00000 0.00000 0.00000 0.00000 1.83569 A22 1.95616 -0.00000 0.00000 0.00000 0.00000 1.95616 A23 1.95673 0.00000 0.00000 0.00000 0.00000 1.95673 A24 1.93394 0.00000 0.00000 0.00000 0.00000 1.93394 A25 1.93083 -0.00000 0.00000 0.00000 0.00000 1.93083 A26 1.85235 -0.00000 0.00000 -0.00000 -0.00000 1.85235 A27 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A28 2.13061 0.00000 0.00000 0.00000 0.00000 2.13061 A29 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 A30 2.07323 0.00000 0.00000 -0.00000 -0.00000 2.07323 A31 2.13729 -0.00000 0.00000 0.00000 0.00000 2.13729 A32 2.07131 -0.00000 0.00000 -0.00000 -0.00000 2.07131 A33 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 A34 2.08970 -0.00000 0.00000 -0.00000 -0.00000 2.08970 A35 2.12901 0.00000 0.00000 0.00000 0.00000 2.12901 A36 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A37 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A38 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A39 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A40 2.04529 -0.00000 0.00000 -0.00000 -0.00000 2.04529 A41 2.08450 -0.00000 0.00000 -0.00000 -0.00000 2.08450 A42 2.15280 0.00000 0.00000 0.00000 0.00000 2.15280 A43 2.22981 0.00000 0.00000 0.00000 0.00000 2.22981 A44 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 A45 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A46 1.96704 0.00000 0.00000 0.00000 0.00000 1.96704 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12414 -0.00000 0.00000 -0.00000 -0.00000 2.12414 A49 1.95088 0.00000 0.00000 0.00000 0.00000 1.95088 A50 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A51 2.23399 -0.00000 0.00000 0.00000 0.00000 2.23399 A52 1.99502 0.00000 0.00000 -0.00000 -0.00000 1.99502 A53 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A54 2.18760 -0.00000 0.00000 0.00000 0.00000 2.18760 A55 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A56 2.08014 -0.00000 0.00000 -0.00000 -0.00000 2.08014 A57 2.08068 0.00000 0.00000 -0.00000 -0.00000 2.08068 A58 2.10480 0.00000 0.00000 0.00000 0.00000 2.10480 A59 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A60 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08927 -0.00000 0.00000 0.00000 0.00000 2.08927 A62 2.09880 0.00000 0.00000 -0.00000 -0.00000 2.09880 A63 2.09511 -0.00000 0.00000 0.00000 0.00000 2.09511 A64 2.09730 -0.00000 0.00000 -0.00000 -0.00000 2.09730 A65 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A66 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A67 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A68 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A71 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 A72 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A73 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00687 0.00000 0.00000 0.00000 0.00000 -0.00687 D2 3.08037 0.00000 0.00000 0.00000 0.00000 3.08037 D3 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D4 3.13678 -0.00000 0.00000 0.00000 0.00000 3.13678 D5 -2.88456 0.00000 0.00000 0.00000 0.00000 -2.88456 D6 -0.78180 0.00000 0.00000 0.00000 0.00000 -0.78180 D7 1.29933 0.00000 0.00000 0.00000 0.00000 1.29933 D8 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D9 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D10 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D11 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11446 0.00000 0.00000 -0.00000 -0.00000 -3.11446 D14 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D15 -3.13303 -0.00000 0.00000 -0.00000 -0.00000 -3.13303 D16 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D17 -3.13801 -0.00000 0.00000 0.00000 0.00000 -3.13801 D18 3.11288 -0.00000 0.00000 0.00000 0.00000 3.11288 D19 -0.03057 0.00000 0.00000 0.00000 0.00000 -0.03057 D20 1.78131 0.00000 0.00000 0.00000 0.00000 1.78131 D21 -0.33505 0.00000 0.00000 0.00000 0.00000 -0.33505 D22 -2.41225 0.00000 0.00000 0.00000 0.00000 -2.41225 D23 -1.32275 0.00000 0.00000 0.00000 0.00000 -1.32275 D24 2.84407 0.00000 0.00000 0.00000 0.00000 2.84407 D25 0.76687 0.00000 0.00000 0.00000 0.00000 0.76688 D26 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D27 -3.07948 -0.00000 0.00000 -0.00000 -0.00000 -3.07948 D28 -0.00880 0.00000 0.00000 0.00000 0.00000 -0.00880 D29 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D30 1.14141 0.00000 0.00000 0.00000 0.00000 1.14141 D31 -0.97593 0.00000 0.00000 0.00000 0.00000 -0.97593 D32 -3.02545 0.00000 0.00000 0.00000 0.00000 -3.02545 D33 -3.05021 -0.00000 0.00000 0.00000 0.00000 -3.05021 D34 1.11564 0.00000 0.00000 0.00000 0.00000 1.11564 D35 -0.93388 0.00000 0.00000 0.00000 0.00000 -0.93388 D36 -0.96141 -0.00000 0.00000 0.00000 0.00000 -0.96141 D37 -3.07875 0.00000 0.00000 0.00000 0.00000 -3.07875 D38 1.15491 0.00000 0.00000 0.00000 0.00000 1.15492 D39 -0.04185 -0.00000 0.00000 0.00000 0.00000 -0.04185 D40 -3.12986 -0.00000 0.00000 0.00000 0.00000 -3.12986 D41 2.00288 -0.00000 0.00000 0.00000 0.00000 2.00288 D42 -1.08513 -0.00000 0.00000 0.00000 0.00000 -1.08513 D43 -2.18332 -0.00000 0.00000 0.00000 0.00000 -2.18332 D44 1.01186 -0.00000 0.00000 0.00000 0.00000 1.01186 D45 0.11272 -0.00000 0.00000 -0.00000 -0.00000 0.11272 D46 -3.02568 0.00000 0.00000 -0.00000 -0.00000 -3.02568 D47 -1.93034 -0.00000 0.00000 -0.00000 -0.00000 -1.93035 D48 1.21444 -0.00000 0.00000 -0.00000 -0.00000 1.21444 D49 2.25383 -0.00000 0.00000 -0.00000 -0.00000 2.25383 D50 -0.88457 -0.00000 0.00000 -0.00000 -0.00000 -0.88457 D51 -3.11165 -0.00000 0.00000 -0.00000 -0.00000 -3.11165 D52 -0.02672 0.00000 0.00000 -0.00000 -0.00000 -0.02672 D53 -0.02146 0.00000 0.00000 0.00000 0.00000 -0.02146 D54 3.06347 0.00000 0.00000 0.00000 0.00000 3.06347 D55 0.05210 -0.00000 0.00000 0.00000 0.00000 0.05210 D56 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12675 D57 -3.03690 -0.00000 0.00000 0.00000 0.00000 -3.03690 D58 0.06743 0.00000 0.00000 0.00000 0.00000 0.06743 D59 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D60 -0.05139 -0.00000 0.00000 -0.00000 -0.00000 -0.05139 D61 0.05176 -0.00000 0.00000 -0.00000 -0.00000 0.05176 D62 -3.13849 -0.00000 0.00000 -0.00000 -0.00000 -3.13849 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08193 -0.00000 0.00000 0.00000 0.00000 0.08193 D65 0.08130 0.00000 0.00000 0.00000 0.00000 0.08130 D66 -3.01029 -0.00000 0.00000 0.00000 0.00000 -3.01029 D67 -0.03586 0.00000 0.00000 -0.00000 -0.00000 -0.03586 D68 3.05330 0.00000 0.00000 -0.00000 -0.00000 3.05330 D69 3.06528 0.00000 0.00000 -0.00000 -0.00000 3.06528 D70 -0.03826 -0.00000 0.00000 -0.00000 -0.00000 -0.03826 D71 0.07701 -0.00000 0.00000 0.00000 0.00000 0.07702 D72 -3.12352 0.00000 0.00000 0.00000 0.00000 -3.12351 D73 -3.06772 -0.00000 0.00000 0.00000 0.00000 -3.06772 D74 0.01493 -0.00000 0.00000 0.00000 0.00000 0.01493 D75 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 3.13511 0.00000 0.00000 0.00000 0.00000 3.13511 D77 -3.13078 -0.00000 0.00000 -0.00000 -0.00000 -3.13078 D78 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D79 -3.08313 -0.00000 0.00000 -0.00002 -0.00002 -3.08315 D80 0.05873 -0.00000 0.00000 -0.00002 -0.00002 0.05872 D81 0.06897 -0.00000 0.00000 -0.00002 -0.00002 0.06895 D82 -3.07235 -0.00000 0.00000 -0.00002 -0.00002 -3.07237 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00769 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D85 0.00244 0.00000 0.00000 -0.00000 -0.00000 0.00244 D86 -3.13417 0.00000 0.00000 -0.00000 -0.00000 -3.13417 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D89 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D93 3.13591 -0.00000 0.00000 0.00000 0.00000 3.13591 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13900 -0.00000 0.00000 0.00000 0.00000 3.13900 D98 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.164076D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7724 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6826 -DE/DX = 0.0 ! ! R3 R(2,17) 1.349 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3754 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.408 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3211 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3525 -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) 1.343 -DE/DX = 0.0 ! ! R14 R(9,24) 1.337 -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) 1.5506 -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) 1.5635 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4792 -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) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3861 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0903 -DE/DX = 0.0 ! ! R30 R(19,20) 1.37 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3809 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.407 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0818 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4712 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4017 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4026 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3851 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0367 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.3027 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4263 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3131 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7543 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0841 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1332 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.174 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1873 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2684 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5428 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3183 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9782 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7034 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.1557 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6469 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2908 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0993 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9915 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6399 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1775 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0798 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1125 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8067 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6284 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.1319 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8949 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0747 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.962 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7874 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4578 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6773 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2276 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7309 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9832 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.1391 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.081 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7143 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.5758 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1863 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4332 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.3466 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7588 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9635 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2774 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7033 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5176 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7044 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7769 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2237 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9981 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3062 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3509 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3404 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6025 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1832 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2143 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5964 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8784 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5246 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7064 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2524 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0412 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1665 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8851 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9485 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6492 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0086 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3422 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.667 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1619 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1711 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0222 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9836 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3939 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.4921 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1085 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7243 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2729 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.7937 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.446 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1181 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6796 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2521 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.86 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2174 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4452 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0605 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5093 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3116 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7948 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3549 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7515 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0617 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.197 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2116 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7879 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9534 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9387 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5797 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4412 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5043 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9655 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3979 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9168 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3455 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7639 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9213 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.5074 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.0847 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3995 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1718 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3976 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3277 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7566 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1734 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0948 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.9751 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.4584 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3588 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.6008 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5821 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.1348 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.6824 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2846 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5308 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2296 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.5241 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9852 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1496 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.0016 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.8636 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8437 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9442 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9657 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8222 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1705 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.6943 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6582 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.477 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0544 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9413 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.6275 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.1921 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4127 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9642 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7675 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8556 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1983 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6284 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3804 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0497 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.6513 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.3641 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.9507 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.0339 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8448 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4408 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1398 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5746 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8577 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.068 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1273 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9471 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0467 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9588 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6743 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2378 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0606 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9638 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8517 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1239 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.073 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9667 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9514 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0089 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0218 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9467 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9384 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0135 -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 0.555978D+01 0.141316D+02 0.471378D+02 x 0.253938D+00 0.645445D+00 0.215297D+01 y -0.436538D+01 -0.110957D+02 -0.370112D+02 z 0.343367D+01 0.872753D+01 0.291119D+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 0.650925D+03 0.964571D+02 0.107323D+03 aniso 0.100787D+04 0.149351D+03 0.166176D+03 xx 0.229428D+03 0.339977D+02 0.378275D+02 yx -0.696539D+02 -0.103216D+02 -0.114844D+02 yy 0.542218D+03 0.803484D+02 0.893996D+02 zx 0.263220D+02 0.390052D+01 0.433991D+01 zy -0.312668D+03 -0.463326D+02 -0.515520D+02 zz 0.118113D+04 0.175025D+03 0.194742D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.69035115 17.81187937 1.25562977 9 -0.45967586 10.80087314 -9.38383018 9 5.54604710 19.14662938 -9.20682497 8 4.91467297 14.52101679 -2.68527566 1 3.12582352 14.17223959 -2.55012362 7 9.91411372 9.77153923 -6.62961992 7 9.40708027 13.48124749 -8.69563532 7 8.95713371 13.77404863 -6.19687862 7 3.09719584 22.09430117 -1.09596458 7 -1.14954434 34.36897676 5.05097098 6 9.97267896 11.05517264 -8.85396401 6 9.26041304 11.54759083 -5.00150270 6 8.19698083 16.18385058 -5.17722122 6 5.32089627 16.29358499 -4.62768441 6 3.76327658 15.65648962 -7.05625749 6 2.27496147 13.47354201 -7.13175918 6 0.96437584 12.91459160 -9.33242923 6 0.99767195 14.52107365 -11.42510254 6 2.52463619 16.64862750 -11.37555252 6 3.89099963 17.14264943 -9.23268657 6 4.56040635 18.87522698 -3.87223985 6 3.77525528 19.68556747 -1.51933204 6 2.75811213 20.37361438 2.89230074 6 2.53921543 22.51518102 1.33192336 6 1.75135596 25.04484541 2.17418757 6 1.28117329 25.57406803 4.72676056 6 0.53465851 27.97060244 5.47602718 6 0.24912912 29.88249000 3.66531066 6 0.71875901 29.37461551 1.10679187 6 1.46330978 26.97325654 0.37885043 6 -0.52200087 32.35675095 4.42999337 1 10.45719274 10.18423550 -10.63896220 1 8.99106105 11.33020470 -2.98966907 1 2.18311679 12.15162787 -5.57075469 1 -0.25731622 14.08759951 -13.00061486 1 4.61239487 20.32231621 -5.32442727 1 2.39479739 20.23637811 4.89932535 1 1.50057302 24.12497334 6.15901101 1 0.17495453 28.36868577 7.45362175 1 0.49730797 30.85782841 -0.29006142 1 1.82894569 26.56261715 -1.59461673 1 8.71037165 17.62938739 -6.54554152 1 9.19847622 16.52045198 -3.40336158 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.555978D+01 0.141316D+02 0.471378D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.555978D+01 0.141316D+02 0.471378D+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 0.650925D+03 0.964571D+02 0.107323D+03 aniso 0.100787D+04 0.149351D+03 0.166176D+03 xx 0.226714D+03 0.335956D+02 0.373801D+02 yx -0.489150D+02 -0.724845D+01 -0.806499D+01 yy 0.631086D+03 0.935173D+02 0.104052D+03 zx 0.229453D+02 0.340014D+01 0.378317D+01 zy 0.383301D+03 0.567993D+02 0.631977D+02 zz 0.109497D+04 0.162258D+03 0.180537D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\24-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.189645703,5.3549397588,7 .7219097523\F,-0.3430261931,7.4308039442,1.4320374217\F,2.9331562325,1 0.1609349677,4.8123482899\O,2.7028350567,5.9289789046,5.0370329177\H,1 .7566122767,5.7376136108,4.9795234549\N,5.1939596129,6.0710426681,1.65 3741726\N,4.9195819082,8.1384347251,2.5321557224\N,4.7456167519,7.1908 270951,3.4813204303\N,1.8695696881,7.727540524,8.747033228\N,-0.082236 1557,9.1436283296,15.9586541838\C,5.1862087579,7.4163206173,1.45871937 82\C,4.9086696664,5.9685522874,2.9395756933\C,4.3967961594,7.547451688 8,4.8341932933\C,2.8913700531,7.3213179387,5.1288985256\C,2.0020040804 ,8.1034565358,4.1081406309\C,1.188002477,7.4024556796,3.2124339985\C,0 .435617835,8.118392204,2.2926564338\C,0.4214824306,9.5143974055,2.2754 188421\C,1.2546327797,10.2084931348,3.1386941109\C,2.0343368639,9.4959 643575,4.0112548187\C,2.5380014027,7.8439949205,6.4668293649\C,2.18942 89924,7.1225472367,7.5914651463\C,1.7665739655,5.5029372292,9.34371885 4\C,1.6382989243,6.8500565736,9.7288641302\C,1.2719542194,7.3193167812 ,11.0742340532\C,1.0913687659,6.4265388829,12.1397077742\C,0.743064929 5,6.8913243762,13.3983705349\C,0.570829691,8.2664572208,13.6078811176\ C,0.7512297472,9.1686905482,12.549347616\C,1.0989544392,8.6934414754,1 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0000010,-0.00000012,-0.00000014,0.00000004,0.00000013,0.00000004,0.,0. 00000004,0.,0.00000010,0.00000005,0.00000011,-0.00000046,-0.00000001,- 0.00000003,-0.00000094,-0.00000004,-0.00000020,-0.00000089,0.,-0.00000 020,-0.00000136,-0.00000004,-0.00000031,-0.00000190,-0.00000006,-0.000 00044,-0.00000194,-0.00000011,-0.00000045,-0.00000147,-0.00000007,-0.0 0000032,-0.00000237,-0.00000014,-0.00000061,0.00000149,0.00000067,0.00 000078,0.00000171,0.00000069,0.00000082,0.00000137,-0.00000062,-0.0000 0016,0.00000048,-0.00000121,-0.00000077,-0.00000038,0.00000012,0.,0.00 000026,0.,0.00000008,-0.00000050,0.00000002,-0.00000008,-0.00000133,-0 .00000004,-0.00000029,-0.00000234,-0.00000014,-0.00000057,-0.00000150, -0.00000007,-0.00000036,0.00000014,0.00000073,0.00000055,0.00000056,0. 00000086,0.00000074\\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 2 hours 47 minutes 41.2 seconds. Elapsed time: 0 days 0 hours 41 minutes 57.5 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 13:39:29 2023.